diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 133cb96..2392148 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,7 +1,12 @@ default_language_version: python: python3 - +exclude: ^(tests/testfiles/) repos: +- repo: https://github.com/charliermarsh/ruff-pre-commit + rev: v0.0.256 + hooks: + - id: ruff + args: [--fix] - repo: https://github.com/pre-commit/pre-commit-hooks rev: v4.4.0 hooks: @@ -10,12 +15,8 @@ repos: args: [--remove] - id: end-of-file-fixer - id: trailing-whitespace -- repo: https://github.com/myint/autoflake - rev: v2.0.1 - hooks: - - id: autoflake - repo: https://github.com/psf/black - rev: 22.12.0 + rev: 23.1.0 hooks: - id: black - repo: https://github.com/asottile/blacken-docs @@ -24,10 +25,6 @@ repos: - id: blacken-docs additional_dependencies: [black] exclude: README.md -- repo: https://github.com/pycqa/isort - rev: 5.12.0 - hooks: - - id: isort - repo: https://github.com/pycqa/flake8 rev: 6.0.0 hooks: @@ -49,7 +46,7 @@ repos: - id: rst-directive-colons - id: rst-inline-touching-normal - repo: https://github.com/pre-commit/mirrors-mypy - rev: v0.991 + rev: v1.1.1 hooks: - id: mypy files: ^src/ @@ -58,13 +55,9 @@ repos: - types-pkg_resources==0.1.2 - types-paramiko - repo: https://github.com/codespell-project/codespell - rev: v2.2.2 + rev: v2.2.4 hooks: - id: codespell stages: [commit, commit-msg] args: [--ignore-words-list, 'titel,statics,ba,nd,te'] -- repo: https://github.com/asottile/pyupgrade - rev: v3.3.1 - hooks: - - id: pyupgrade - args: [--py38-plus] + types_or: [python, rst, markdown] diff --git a/README.md b/README.md index 9a331fb..b2d41ec 100644 --- a/README.md +++ b/README.md @@ -1,10 +1,11 @@ -# atomate2-addon-template +# atomate2-turbomole -This is an example add-on package for [atomate2](https://github.com/materialsproject/atomate2). +Atomate2-turbomole is an add-on package for [atomate2](https://github.com/materialsproject/atomate2). -It is heavily based on -the equivalent [add-on template for pymatgen](https://github.com/materialsproject/pymatgen-addon-template). +Atomate2-turbomole is built to work with Turbomole, and is built on top of open source +libraries such as [pymatgen], [custodian], [jobflow] and [Turbomoleio] ## License -This add-on is released under the same license as atomate2, modified BSD, the full text of which can be found in this repository. +This add-on is released under the same license as atomate2, modified BSD, the full text of which can +be found in this repository. diff --git a/pyproject.toml b/pyproject.toml index 0a90898..da50638 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -2,24 +2,20 @@ requires = ["setuptools >= 42", "versioningit ~= 1.0", "wheel"] build-backend = "setuptools.build_meta" -[tools.setuptools] -packages = ["atomate2.myaddon"] -[tools.setuptools.find] -where = ["src"] - [project] -name = "atomate2-myaddon" -description = "atomate2-myaddon is an example of a minimal atomate2 namespace add-on." +name = "atomate2-turbomole" +description = "The atomate2-turbomole package is a workflow package for Turbomole" readme = "README.md" +keywords = ["high-throughput", "automated", "workflow", "dft", "ab initio", "turbomole"] license = { text = "modified BSD" } -authors = [{ name = "Matthew Evans", email = "matthew.evans@matgenix.com" }] +authors = [{ name = "David Waroquiers", email = "david.waroquiers@matgenix.com" }] dynamic = ["version"] classifiers = [ "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.8", "Programming Language :: Python :: 3.9", "Programming Language :: Python :: 3.10", - "Development Status :: 2 - Pre-Alpha", + "Development Status :: 5 - Production/Stable", "Intended Audience :: Science/Research", "Intended Audience :: System Administrators", "Intended Audience :: Information Technology", @@ -28,27 +24,22 @@ classifiers = [ "Topic :: Scientific/Engineering", ] requires-python = ">=3.8" -dependencies =[ - "atomate2", - "pymatgen" +dependencies = [ + "pymatgen>=2022.2.10", + "custodian>=2024.3.12", + "jobflow>=0.1.11", + "emmet-core>=0.80.0", + "turbomoleio==1.4.0" ] [project.optional-dependencies] -dev = ["atomate2[dev]"] -docs = ["atomate2[docs]"] -tests = ["atomate2[tests]"] -strict = ["atomate2[strict]"] - -[project.urls] -repository = "https://github.com/matgenix/atomate2-addon-template" +dev = ["pre-commit>=2.12.1"] +tests = ["pytest==7.2.2", "pytest-cov==4.0.0", "pytest-mock==3.6.1", "mongomock==4.1.2"] [tool.versioningit.vcs] method = "git" default-tag = "0.0.1" -[tool.isort] -profile = "black" - [tool.flake8] max-line-length = 88 max-doc-length = 88 @@ -62,6 +53,10 @@ rst-roles = "class, func, ref, obj" ignore_missing_imports = true no_strict_optional = true +[tool.pytest.ini_options] +addopts = "--strict-markers --cov=atomate2.turbomole --cov-config=pyproject.toml --cov-report=html --cov-report=term" +filterwarnings = [] + [tool.coverage.run] include = ["src/*"] parallel = true @@ -77,11 +72,101 @@ exclude_lines = [ '^\s*assert False(,|$)', 'if typing.TYPE_CHECKING:', '^\s*@overload( |$)', + 'pragma: no cover', + 'NotImplementedError', +] +partial_branches = [ + 'pragma: no branch', ] +fail_under = 100 + +[tool.ruff] +target-version = "py38" +select = [ + "B", # flake8-bugbear + "C4", # flake8-comprehensions + "D", # pydocstyle + "E", # pycodestyle + "F", # pyflakes + "I", # isort + "PLE", # pylint error + "PLW", # pylint warning + "Q", # flake8-quotes + "RUF", # Ruff-specific rules + "SIM", # flake8-simplify + "TID", # tidy imports + "UP", # pyupgrade + "W", # pycodestyle + "YTT", # flake8-2020 +] +pydocstyle.convention = "numpy" +isort.known-first-party = ["atomate2.turbomole"] + +[tool.ruff.per-file-ignores] +"__init__.py" = ["F401"] +"**/tests/*" = ["D"] + +[tool.setuptools.package-data] +"atomate2.turbomole.schemas.calc_types" = ["*.yaml"] -[tool.autoflake] -in-place = true -remove-all-unused-imports = true -remove-unused-variables = true -ignore-init-module-imports = true -expand-star-imports = true +# +# +# +# +#[tool.poetry] +#name = "turbomole" +#version = "0.3.1" +#description = "The turbomole package is a workflow package for Toyota Motor Europe" +#authors = ["davidwaroquiers "] +#packages = [ +# { include = "turbomole", from = "src" } +#] +# +#[tool.poetry.dependencies] +#python = "^3.8" +#custodian = "^2021.2.8" +#jobflow = "^0.1.2" +#fireworks = "^2.0.3" +# +#[tool.poetry.dev-dependencies] +#pytest = "^5.2" +#pytest-cov = "^2.10.1" +#coverage = {version = "^5.3", extras = ["toml"]} +#pytest-mock = "^3.3.1" +#pre-commit = "^2.9.3" +#isort = "^5.6.4" +#black = "^20.8b1" +#flake8 = "^3.8.4" +#pylint = "^2.6.0" +#pydocstyle = "^6.1.1" +#mypy = "^0.790" +# +#[build-system] +#requires = ["poetry-core>=1.0.0"] +#build-backend = "poetry.core.masonry.api" +# +#[tool.isort] +#profile = "black" +# +#[tool.pydocstyle] +#inherit = false +# +#[tool.pytest.ini_options] +#minversion = "6.1.2" +#testpaths = "tests" +##addopts = "--strict-markers --cov=src/turbomole -cov-config=pyproject.toml --cov-report html --cov-report term" +# +## Coverage options +#[tool.coverage.run] +#source = ["turbomole"] +#branch = true +# +#[tool.coverage.report] +#exclude_lines = [ +# "pragma: no cover", +# "raise NotImplementedError", +#] +#fail_under = 100 +# +#[tool.coverage.html] +#directory = "htmlcov" diff --git a/src/atomate2/myaddon/__init__.py b/src/atomate2/myaddon/__init__.py deleted file mode 100644 index e69de29..0000000 diff --git a/src/atomate2/myaddon/mymodule.py b/src/atomate2/myaddon/mymodule.py deleted file mode 100644 index 2437681..0000000 --- a/src/atomate2/myaddon/mymodule.py +++ /dev/null @@ -1,20 +0,0 @@ -""" -Example module of addon package. -""" - - -def myfunc(a: int, b: int) -> int: - """ - Example function in addon. - - Parameters - ---------- - a: The first number to add. - b: The second number to add. - - Returns - ------- - The two numbers added together. - - """ - return a + b diff --git a/src/atomate2/turbomole/__init__.py b/src/atomate2/turbomole/__init__.py new file mode 100644 index 0000000..7e3e9df --- /dev/null +++ b/src/atomate2/turbomole/__init__.py @@ -0,0 +1,5 @@ +# Part of atomate2-turbomole package. + +"""Main module of the atomate2-turbomole package.""" + +from atomate2.turbomole._version import __version__ diff --git a/src/atomate2/turbomole/_version.py b/src/atomate2/turbomole/_version.py new file mode 100644 index 0000000..ed7948d --- /dev/null +++ b/src/atomate2/turbomole/_version.py @@ -0,0 +1,11 @@ +# Part of atomate2-turbomole package. + +# Automatically get the version of the package +# For python versions < 3.8, importlib.metadata module did not exist, +# had to use importlib_metadata instead. +try: # pragma: no cover + from importlib.metadata import version +except ModuleNotFoundError: # pragma: no cover + from importlib_metadata import version # type: ignore + +__version__ = version("atomate2-turbomole") diff --git a/src/atomate2/turbomole/custodian/__init__.py b/src/atomate2/turbomole/custodian/__init__.py new file mode 100644 index 0000000..ade2e0d --- /dev/null +++ b/src/atomate2/turbomole/custodian/__init__.py @@ -0,0 +1 @@ +"""Custodian jobs in atomate2-turbomole.""" diff --git a/src/atomate2/turbomole/custodian/jobs.py b/src/atomate2/turbomole/custodian/jobs.py new file mode 100644 index 0000000..d456f0d --- /dev/null +++ b/src/atomate2/turbomole/custodian/jobs.py @@ -0,0 +1,100 @@ +# Part of atomate2-turbomole package. + +"""Module containing the custodian jobs for the atomate2-turbomole package.""" + +import shlex +import subprocess +from pathlib import Path + +from custodian.custodian import Job + + +class TMJob(Job): + """A job to run one of the TM executables.""" + + def __init__(self, executable, output_file=None, stderr_file=None, options=None): + """Construct the custodian Job. + + Args: + executable: Turbomole executable. + output_file: Filename to use for the stdout. + stderr_file: Filename to use for the stderr. + options: Options for jobex (e.g. "-rijk", ["-level", "cc2"], "-time", ...). + """ + self.executable = executable + self.output_file = output_file or Path(self.executable).name + ".out" + self.stderr_file = stderr_file or Path(self.executable).name + ".err" + if options is None: + self.options = [] + elif isinstance(options, str): + self.options = shlex.split(options) + elif isinstance(options, list): + self.options = list(options) or [] + else: + raise TypeError( + f'"options" should be a string, a list or None, ' + f"while it is {type(options)}" + ) + + def setup(self, directory="./"): + """Set up the custodian job. Nothing at this stage.""" + pass # pragma: no cover + + def run(self, directory="./"): + """ + Run the selected executable. + + Returns + ------- + a Popen process + """ + cmd = [self.executable, *self.options] + + with open(self.output_file, "w") as f_out, open( + self.stderr_file, "w", buffering=1 + ) as f_err: + p = subprocess.Popen(cmd, stdout=f_out, stderr=f_err) + return p + + def postprocess(self, directory="./"): + """Postprocess the custodian job. Nothing at this stage.""" + pass # pragma: no cover + + @classmethod + def dscf(cls, **kwargs): + """Create custodian TMJob for dscf.""" + return cls(executable="dscf", **kwargs) + + @classmethod + def ridft(cls, **kwargs): + """Create custodian TMJob for ridft.""" + return cls(executable="ridft", **kwargs) + + @classmethod + def jobex(cls, jobex_time=True, **kwargs): + """Create custodian TMJob for jobex.""" + options = kwargs.pop("options", []) + if isinstance(options, str): + options = options = shlex.split(options) + if jobex_time and "-time" not in options: + options.append("-time") + if not jobex_time and "-time" in options: + raise ValueError( + "Explicitly asked jobex_time=False while -time option is set." + ) + return cls(executable="jobex", options=options, **kwargs) + + @classmethod + def ricc2(cls, **kwargs): + """Create custodian TMJob for ricc2.""" + return cls(executable="ricc2", **kwargs) + + @classmethod + def riper(cls, **kwargs): + """Create custodian TMJob for riper.""" + return cls(executable="riper", **kwargs) + + @classmethod + def statpt(cls, **kwargs): + """Create custodian TMJob for statpt.""" + return cls(executable="statpt", **kwargs) diff --git a/src/atomate2/turbomole/custodian/validators.py b/src/atomate2/turbomole/custodian/validators.py new file mode 100644 index 0000000..71ac3a1 --- /dev/null +++ b/src/atomate2/turbomole/custodian/validators.py @@ -0,0 +1,81 @@ +# Part of atomate2-turbomole package. + +"""Module containing the custodian validators for the atomate2-turbomole package.""" + +import os +from dataclasses import dataclass + +from custodian.custodian import Validator +from turbomoleio.output.data import ScfIterationData + + +@dataclass +class JobexGeoOptConvergedValidator(Validator): + """Validator for jobex run. + + Validates that a GEO_OPT_CONVERGED file has been written. + """ + + def check(self, directory="./"): + """Check for jobex convergence error. + + Returns + ------- + bool: False if jobex is converged, i.e. a GEO_OPT_CONVERGED file + is present in the directory, True otherwise + """ + return not os.path.exists("GEO_OPT_CONVERGED") + + +@dataclass +class ScfConvergedValidator(Validator): + """Validator for scf run (ridft or dscf). + + Validates the scf run is converged. + """ + + output_file: str + + def check(self, directory="./"): + """Check for scf convergence error. + + Returns + ------- + bool: False if scf run is converged. + """ + if not os.path.exists(self.output_file): + return True + scf_iterations = ScfIterationData.from_file(self.output_file) + if scf_iterations: + return not scf_iterations.converged + # For riper calculations, turbomoleio does not get scf iterations (yet) + # Just make sure it is converged by reading the output file directly + with open(self.output_file) as f: + string = f.read() + return "SCF converged within " not in string + + +@dataclass +class NormalEndValidator(Validator): + """Check for the presence of the "all done" string in the output file.""" + + out_file: str + + def check(self, directory="./"): + """ + Check normal end. + + Return True if an error is found, i.e. output file is not present or + the "all done" string is not present in the output file. + """ + if not os.path.isfile(self.out_file): + return True + + # read bytes since sometimes error file could be corrupted, + # this will avoid failures due to non utf-8 bytes. + with open(self.out_file, "rb") as f: + out = f.read() + + failed = out.rfind(b"all done") < 0 + + return failed diff --git a/src/atomate2/turbomole/flows/__init__.py b/src/atomate2/turbomole/flows/__init__.py new file mode 100644 index 0000000..76105e3 --- /dev/null +++ b/src/atomate2/turbomole/flows/__init__.py @@ -0,0 +1 @@ +"""Flows in atomate2-turbomole.""" diff --git a/src/atomate2/turbomole/flows/core.py b/src/atomate2/turbomole/flows/core.py new file mode 100644 index 0000000..cee3593 --- /dev/null +++ b/src/atomate2/turbomole/flows/core.py @@ -0,0 +1,299 @@ +"""Definition of core Turbomole flow makers.""" +from dataclasses import dataclass, field +from typing import Optional, Union + +from atomate2.turbomole.jobs.core import ( + DefineMaker, + DscfMaker, + JobexMaker, + RidftMaker, + RiperMaker, +) +from jobflow import Flow, Maker +from pymatgen.core.structure import Molecule, Structure +from turbomoleio.core.molecule import MoleculeSystem +from turbomoleio.core.periodic import PeriodicSystem + + +def check_periodicity_consistence( + scf_maker: Union[DscfMaker, RidftMaker, RiperMaker] = None, + system: Union[Molecule, MoleculeSystem, Structure, PeriodicSystem] = None, +): + """Check the system periodicity and the consistency of the maker. + + If system is Molecule or MoleculeSystem, self.scf_maker can only be Dscf or Ridft, + else if system is a Structure or a PeriodicSystem, self.scf_maker must be Riper. + + Args: + scf_maker: maker object from atomate2-turbomole + system: pymatgen Molecule/Structure object or turbomoleio + MoleculeSystem/PeriodicSystem object. + + Return: + None + """ + if isinstance(system, (Molecule, MoleculeSystem)): + if not isinstance(scf_maker, (DscfMaker, RidftMaker)): + raise RuntimeError( + "Inconsistent choice for make() in your Flow:\n" + "scf_maker for Molecule/MoleculeSystem\n" + "must be DscfMaker or RidftMaker.\n" + f"Here the scf_maker is:\n{scf_maker}" + ) + elif isinstance(system, (Structure, PeriodicSystem)): # pragma: no branch (trivial) + if not isinstance(scf_maker, RiperMaker): + raise RuntimeError( + "Inconsistent choice for make() in your Flow:\n" + "scf_maker for Structure/PeriodicSystem\n" + "must be RiperMaker.\n" + f"Here the scf_maker is:\n{scf_maker}" + ) + else: # pragma: no cover (trivial) + raise RuntimeError( + "System can only be Molecule, MoleculeSystem," + "Structure or PeriodicSystem.\n" + f"Here the system is of type {type(system)}" + ) + + +@dataclass +class ScfFlowMaker(Maker): + """ + Maker for a define + scf flow. + + Args: + define_maker: Maker for define. + scf_maker: Maker for dscf/ridft/riper job. + """ + + name: str = "Scf Flow Maker" + define_maker: DefineMaker = DefineMaker.from_define_template("ridft") + scf_maker: Union[DscfMaker, RidftMaker, RiperMaker] = RidftMaker() + + def make( + self, + system, + charge=None, + unpaired_electrons=None, + prev_output=None, + ): + """ + Make a define+scf flow. + + Parameters + ---------- + system + either a pymatgen Molecule or Structure or a + turbomoleio MoleculeSystem or PeriodicSystem. + charge + charge of the system. + unpaired_electrons + number of unpaired electrons. + prev_output + a previous output to start from. + + Returns + ------- + Flow: jobflow Flow performing define and scf sequentially. + """ + check_periodicity_consistence(self.scf_maker, system) + + if prev_output is None: + define_job = self.define_maker.make( + system, charge=charge, unpaired_electrons=unpaired_electrons + ) + scf_job = self.scf_maker.make(prev_output=define_job.output.dir_name) + jobs = [define_job, scf_job] + else: + scf_job = self.scf_maker.make(prev_output=prev_output) + jobs = [scf_job] + + flow = Flow(jobs, output=scf_job.output) + return flow + + @classmethod + def dscf(cls, define_parameters=None, **kwargs): + """Create Scf flow using dscf.""" + return cls( + define_maker=DefineMaker.from_define_template( + "dscf", define_parameters=define_parameters + ), + scf_maker=DscfMaker(), + **kwargs, + ) + + @classmethod + def ridft(cls, define_parameters=None, **kwargs): + """Create Scf flow using ridft.""" + return cls( + define_maker=DefineMaker.from_define_template( + "ridft", define_parameters=define_parameters + ), + scf_maker=RidftMaker(), + **kwargs, + ) + + @classmethod + def riper(cls, define_parameters=None, **kwargs): + """Create Scf flow using riper.""" + return cls( + define_maker=DefineMaker.from_define_template( + "ridft", define_parameters=define_parameters + ), + scf_maker=RiperMaker(), + **kwargs, + ) + + +@dataclass +class JobexFlowMaker(Maker): + """ + Maker for a define + jobex flow. + + Args: + define_maker: Maker for define. + jobex_maker: Maker for jobex job. + scf_maker: Maker for scf job. + + Options: + max_cycles: max number of Jobex (geometry relaxation) cycles. If not provided, + the value from the jobex_maker is used (by default: 1000). If both + jobex_maker and max_cycles are provided, max_cycles takes precedence. + pre_scf: + if True: + The flow will be: ScfFlow + JobexJob + else: + The flow will be: DefineJob + JobexJob + + post_scf: + if True: + The flow will end with a ScfJob. + Since Jobex = [dscf, grad, statpt], the final energy will not be + exactly the same. With this option on, a final scf is performed + so that the energy in control is rewritten consistently. + else: + The final energy in control is the one from the N-1 step, while + the one in Jobex output (geometry step N) is slightly different. + """ + + name: str = "Jobex Flow Maker" + define_maker: DefineMaker = field( + default_factory=lambda: DefineMaker.from_define_template("ridft") + ) + max_cycles: Optional[int] = None + jobex_maker: JobexMaker = field(default_factory=lambda: JobexMaker(max_cycles=1000)) + scf_maker: Union[DscfMaker, RidftMaker, RiperMaker] = field( + default_factory=lambda: RidftMaker() + ) + pre_scf_flow_maker: ScfFlowMaker = field(default_factory=lambda: ScfFlowMaker()) + pre_scf: bool = True + post_scf: bool = False + + def __post_init__(self): + """Post init modification of inner makers.""" + if self.max_cycles is not None: + self.jobex_maker.max_cycles = self.max_cycles + + def make( + self, + system, + charge=None, + unpaired_electrons=None, + prev_output=None, + ): + """ + Make a define + jobex + final scf flow. + + Parameters + ---------- + system + either a pymatgen Molecule or Structure or a + turbomoleio MoleculeSystem or PeriodicSystem. + charge + charge of the system. + unpaired_electrons + number of unpaired electrons. + prev_output + a previous output to start from. + + Returns + ------- + Flow: jobflow Flow performing sequentially: + - a define job + - a jobex job (with or without --riper option for periodic systems) + - a final scf job (dscf or ridft) to make the output energy consistent + """ + check_periodicity_consistence(self.scf_maker, system) + + if prev_output is None: # pragma: no branch (trivial) + if self.pre_scf: # pragma: no cover (to be done) + init_scf_flow = self.pre_scf_flow_maker.make( + system, charge=charge, unpaired_electrons=unpaired_electrons + ) + jobex_job = self.jobex_maker.make( + prev_output=init_scf_flow.output.dir_name + ) + jobs = [init_scf_flow, jobex_job] + else: + define_job = self.define_maker.make( + system, charge=charge, unpaired_electrons=unpaired_electrons + ) + jobex_job = self.jobex_maker.make( + prev_output=define_job.output.dir_name + ) + jobs = [define_job, jobex_job] + else: # pragma: no cover (to be done) + jobex_job = self.jobex_maker.make(prev_output=prev_output) + jobs = [jobex_job] + + if self.post_scf: # pragma: no cover (to be done) + post_scf_job = self.scf_maker.make(prev_output=jobex_job) + jobs.append(post_scf_job) + flow_output = post_scf_job.output + else: + flow_output = jobex_job.output + + # TODO: see if we want to store more than just the final job + # i.e. only the post scf if it's there or also the jobex and + # possibly the pre-dscf/ridft and define jobs. + flow = Flow(jobs, output=flow_output) + return flow + + @classmethod + def dscf(cls, define_parameters=None, **kwargs): + """Create Scf flow using dscf.""" + pre_scf_flow_maker = ScfFlowMaker.dscf(define_parameters=define_parameters) + return cls( + define_maker=DefineMaker.from_define_template( + "dscf", define_parameters=define_parameters + ), + pre_scf_flow_maker=pre_scf_flow_maker, + scf_maker=DscfMaker(), + **kwargs, + ) + + @classmethod + def ridft(cls, define_parameters=None, **kwargs): + """Create Scf flow using ridft.""" + pre_scf_flow_maker = ScfFlowMaker.ridft(define_parameters=define_parameters) + return cls( + define_maker=DefineMaker.from_define_template( + "ridft", define_parameters=define_parameters + ), + pre_scf_flow_maker=pre_scf_flow_maker, + scf_maker=RidftMaker(), + **kwargs, + ) + + @classmethod + def riper(cls, define_parameters=None, **kwargs): + """Create Scf flow using riper.""" + pre_scf_flow_maker = ScfFlowMaker.riper(define_parameters=define_parameters) + return cls( + define_maker=DefineMaker.from_define_template( + "ridft", define_parameters=define_parameters + ), + pre_scf_flow_maker=pre_scf_flow_maker, + scf_maker=RiperMaker(), + **kwargs, + ) diff --git a/src/atomate2/turbomole/jobs/__init__.py b/src/atomate2/turbomole/jobs/__init__.py new file mode 100644 index 0000000..b94b9ba --- /dev/null +++ b/src/atomate2/turbomole/jobs/__init__.py @@ -0,0 +1 @@ +"""Jobs in turbomole.""" diff --git a/src/atomate2/turbomole/jobs/base.py b/src/atomate2/turbomole/jobs/base.py new file mode 100644 index 0000000..fb2246e --- /dev/null +++ b/src/atomate2/turbomole/jobs/base.py @@ -0,0 +1,61 @@ +"""Definition of base turbomole job makers.""" + +from __future__ import annotations + +import logging +from dataclasses import dataclass, field + +import turbomoleio.output.files +from atomate2.turbomole.custodian.jobs import TMJob +from atomate2.turbomole.schemas.task import TaskDocument +from atomate2.turbomole.sets.base import ( + BaseTurbomoleInputGenerator, +) +from custodian import Custodian +from jobflow import Maker, Response, job + +logger = logging.getLogger(__name__) + +__all__ = ["BaseTurbomoleMaker"] + + +@dataclass +class BaseTurbomoleMaker(Maker): + """Base Turbomole job maker.""" + + input_set_generator: BaseTurbomoleInputGenerator + tm_exec: str + name: str = "base turbomole job" + command_options: list = field(default_factory=list) + handlers: list = field(default_factory=list) + validators: list = field(default_factory=list) + output_cls_str: str = "ScfOutput" + + def __post_init__(self): + """Set the output_cls based on the output_cls_str.""" + self.output_cls = getattr(turbomoleio.output.files, self.output_cls_str) + + @job + def make(self, prev_output=None): + """Create the dscf job.""" + self.input_set_generator.get_input_set(prev_output=prev_output) + + command_options = self.get_command_options() + custodian_job = TMJob(executable=self.tm_exec, options=command_options) + custodian = Custodian( + handlers=self.handlers, + validators=self.validators, + jobs=[custodian_job], + ) + custodian.run() + + # Parse the outputs + doc = TaskDocument.from_directory( + ".", output_file=custodian_job.output_file, output_cls=self.output_cls + ) + + return Response(output=doc) + + def get_command_options(self): + """Get the options for the Turbomole executable.""" + return self.command_options diff --git a/src/atomate2/turbomole/jobs/core.py b/src/atomate2/turbomole/jobs/core.py new file mode 100644 index 0000000..a32ff4d --- /dev/null +++ b/src/atomate2/turbomole/jobs/core.py @@ -0,0 +1,225 @@ +"""Definition of core Turbomole job makers.""" +import copy +import os +import shutil +from dataclasses import dataclass, field + +from atomate2.turbomole.custodian.validators import ( + JobexGeoOptConvergedValidator, + ScfConvergedValidator, +) +from atomate2.turbomole.jobs.base import BaseTurbomoleMaker +from atomate2.turbomole.schemas.task import DefineTaskDocument +from atomate2.turbomole.sets.core import ( + BaseTurbomoleInputGenerator, + TurbomoleDefineInputGenerator, +) +from jobflow import Maker, Response, job +from monty.os import cd, makedirs_p +from turbomoleio import DefineRunner, MoleculeSystem +from turbomoleio.core.control import cdg, mdgo, sdg + + +@dataclass +class DefineMaker(Maker): + """Base maker for Turbomole's define jobs.""" + + input_set_generator: TurbomoleDefineInputGenerator = field( + default_factory=lambda: TurbomoleDefineInputGenerator(define_template="ridft") + ) + name: str = "define" + metric_options = (3, 2, 1, -1, -2, -3) + define_timeout = 5 + + @classmethod + def from_define_template(cls, define_template, define_parameters=None): + """Initialize the define maker using a define template.""" + # TODO: allow tuning the rest also ? + define_parameters = define_parameters or {} + return cls( + TurbomoleDefineInputGenerator( + define_template=define_template, define_parameters=define_parameters + ) + ) + + @job + def make(self, system, charge=None, unpaired_electrons=None): + """Create define job for a given system. + + Parameters + ---------- + system + either a pymatgen Molecule or Structure or a + turbomoleio MoleculeSystem or PeriodicSystem. + charge + charge of the system. + unpaired_electrons + number of unpaired electrons. + + Returns + ------- + a jobflow Job to run define with the desired options for the given system, + charge and number of unpaired electrons. + """ + dis = self.input_set_generator.get_input_set( + system, charge=charge, unpaired_electrons=unpaired_electrons + ) + if not isinstance(dis.system, MoleculeSystem): + raise NotImplementedError() + + # Run define + try: + self.run_define(define_input_set=dis) + except RuntimeError: # pragma: no cover (tricky to test) + return Response(stop_jobflow=True) + + # Update datagroups and functional + self.update_datagroups_functional( + datagroups=dis.datagroups, functional=dis.xc_func + ) + + # Parse the outputs + doc = DefineTaskDocument.from_directory(".") + + return Response(output=doc) + + def run_define(self, define_input_set): + """Run define.""" + define_parameters = define_input_set.define_parameters + dr_succeeded = False + define_parameters = copy.deepcopy(define_parameters) + + for metric in self.metric_options: # pragma: no branch (trivial) + metric_dir = f"define_metric_{metric}" + makedirs_p(metric_dir) + try: + with cd(metric_dir): + define_input_set.write_input(directory=".") + define_parameters["metric"] = metric + dr = DefineRunner(parameters=define_parameters, timeout=60) + dr.run_full() + dr_succeeded = True + except BaseException: # pragma: no cover (tricky) + pass + + if dr_succeeded: # pragma: no branch (trivial) + # Move the files of the succeeded define run to the main directory + files = os.listdir(metric_dir) + for f in files: + if os.path.exists(f): # pragma: no cover (tricky) + raise FileExistsError( + f'Will not copy "{f}" file as it already exists.' + ) + shutil.move(os.path.join(metric_dir, f), f) + break + + if not dr_succeeded: # pragma: no cover (tricky) + raise RuntimeError( + "Running define went wrong with all the different metrics." + ) + + return metric + + def update_datagroups_functional(self, datagroups, functional): + """Update the datagroups and functional.""" + if datagroups: # pragma: no cover (trivial) + for dg, db in datagroups.items(): + cdg(dg, db) + + # Setup exchange-correlation functional + if functional: # pragma: no branch (trivial) + if functional == "b97m-v": # pragma: no cover (trivial) + mdgo("dft", {"functional": "functional libxc 254"}) + else: + mdgo("dft", {"functional": f"functional {functional}"}) + # DO the Self-Consistent Non-Local (doscnl) density-based + # vanderwaals corrections. This is needed to compute the gradients. + if functional in [ # pragma: no cover (trivial) + "wb97x-v", + "wb97m-v", + "b97m-v", + ]: + cdg("doscnl", "") + + +@dataclass +class DscfMaker(BaseTurbomoleMaker): + """Base maker for dscf jobs.""" + + input_set_generator: BaseTurbomoleInputGenerator = field( + default_factory=BaseTurbomoleInputGenerator + ) + tm_exec: str = "dscf" + name: str = "dscf" + handlers: list = field(default_factory=list) + validators: list = field( + default_factory=lambda: [ScfConvergedValidator(output_file="dscf.out")] + ) + + +@dataclass +class RidftMaker(BaseTurbomoleMaker): + """Base maker for ridft jobs.""" + + input_set_generator: BaseTurbomoleInputGenerator = field( + default_factory=BaseTurbomoleInputGenerator + ) + tm_exec: str = "ridft" + name: str = "ridft" + handlers: list = field(default_factory=list) + validators: list = field( + default_factory=lambda: [ScfConvergedValidator(output_file="ridft.out")] + ) + + +@dataclass +class RiperMaker(BaseTurbomoleMaker): + """Base maker for riper jobs.""" + + input_set_generator: BaseTurbomoleInputGenerator = field( + default_factory=BaseTurbomoleInputGenerator + ) + tm_exec: str = "riper" + name: str = "riper" + handlers: list = field(default_factory=list) + validators: list = field( + default_factory=lambda: [ScfConvergedValidator(output_file="riper.out")] + ) + + +@dataclass +class JobexMaker(BaseTurbomoleMaker): + """Base maker for jobex jobs.""" + + input_set_generator: BaseTurbomoleInputGenerator = field( + default_factory=BaseTurbomoleInputGenerator + ) + tm_exec: str = "jobex" + name: str = "jobex" + command_options: list = field(default_factory=list) + handlers: list = field(default_factory=list) + validators: list = field(default_factory=lambda: [JobexGeoOptConvergedValidator()]) + max_cycles: int = 100 + output_cls_str: str = "JobexOutput" + + def get_command_options(self): # pragma: no cover (to be done) + """Get the options for the jobex executable.""" + command_options = list(self.command_options) + rij = sdg("rij") + if rij is not None: + command_options.append("-ri") + rik = sdg("rik") + if rik is not None: + command_options.append("-rijk") + if self.max_cycles is not None: + command_options.extend(["-c", f"{self.max_cycles}"]) + periodic = sdg("periodic") + if periodic is not None: + if int(periodic.strip()) in (1, 2, 3): + command_options.append("-riper") + else: + raise ValueError( + "periodic should not be present in the control file " + "or be one of 1, 2 or 3." + ) + return command_options diff --git a/src/atomate2/turbomole/schemas/__init__.py b/src/atomate2/turbomole/schemas/__init__.py new file mode 100644 index 0000000..b3398eb --- /dev/null +++ b/src/atomate2/turbomole/schemas/__init__.py @@ -0,0 +1 @@ +"""Output schemas for Turbomole.""" diff --git a/src/atomate2/turbomole/schemas/calc_types/__init__.py b/src/atomate2/turbomole/schemas/calc_types/__init__.py new file mode 100644 index 0000000..0be3660 --- /dev/null +++ b/src/atomate2/turbomole/schemas/calc_types/__init__.py @@ -0,0 +1,15 @@ +"""Module defining Turbomole calculation types.""" + +from emmet.core.utils import ValueEnum + + +class RunType(ValueEnum): + """Turbomole calculation run types.""" + + +class TaskType(ValueEnum): + """Turbomole calculation task types.""" + + +class CalcType(ValueEnum): + """Turbomole calculation types.""" diff --git a/src/atomate2/turbomole/schemas/calculation.py b/src/atomate2/turbomole/schemas/calculation.py new file mode 100644 index 0000000..a8b635a --- /dev/null +++ b/src/atomate2/turbomole/schemas/calculation.py @@ -0,0 +1,113 @@ +"""Core definitions of Turbomole calculation documents.""" + +from typing import Any, Dict, List, Union + +from atomate2.turbomole.schemas.calc_types import CalcType, RunType, TaskType +from jobflow.utils import ValueEnum +from pydantic import BaseModel, Field +from pymatgen.core.structure import Molecule, Structure + + +class Status(ValueEnum): + """Turbomole calculation state.""" + + SUCCESS = "successful" + FAILED = "failed" + + +class TurbomoleObject(ValueEnum): + """Types of Turbomole data objects.""" + + ENERGY = "energy" + + +class CalculationInput(BaseModel): + """Summary of inputs for a Turbomole calculation.""" + + structure: Union[Structure, Molecule] = Field( + None, description="The input structure/molecule object" + ) + + turbomole_input: Dict = Field( + None, description="The Turbomole input used for this task" + ) + + dft: Dict = Field( + None, + description="DFT parameters used in the last calc of this task.", + ) + + turbomole_global: Dict = Field( + None, + description="Turbomole global parameters used in the last calc of this task.", + ) + + +class CalculationOutput(BaseModel): + """Document defining Turbomole calculation outputs.""" + + energy: float = Field( + None, description="The final total DFT energy for the calculation" + ) + energy_per_atom: float = Field( + None, description="The final DFT energy per atom for the calculation" + ) + structure: Union[Structure, Molecule] = Field( + None, description="The final structure/molecule from the calculation" + ) + efermi: float = Field( + None, description="The Fermi level from the calculation in eV" + ) + is_metal: bool = Field(None, description="Whether the system is metallic") + bandgap: float = Field(None, description="The band gap from the calculation in eV") + cbm: float = Field( + None, + description="The conduction band minimum in eV (if system is not metallic)", + ) + vbm: float = Field( + None, description="The valence band maximum in eV (if system is not metallic)" + ) + ionic_steps: List[Dict[str, Any]] = Field( + None, description="Energy, forces, and structure for each ionic step" + ) + + +class Calculation(BaseModel): + """Full Turbomole calculation inputs and outputs.""" + + dir_name: str = Field( + None, description="The directory for this Turbomole calculation" + ) + turbomole_version: str = Field( + None, description="Turbomole version used to perform the calculation" + ) + has_completed: Status = Field( + None, description="Whether Turbomole completed the calculation successfully" + ) + input: CalculationInput = Field( + None, description="Turbomole input settings for the calculation" + ) + output: CalculationOutput = Field( + None, description="The Turbomole calculation output" + ) + completed_at: str = Field( + None, description="Timestamp for when the calculation was completed" + ) + task_name: str = Field( + None, description="Name of task given by custodian (e.g., relax1, relax2)" + ) + output_file_paths: Dict[str, str] = Field( + None, + description="Paths (relative to dir_name) of the Turbomole output files " + "associated with this calculation", + ) + # bader: Dict = Field(None, description="Output from the bader software") + run_type: RunType = Field( + None, description="Calculation run type (e.g., HF, HSE06, PBE)" + ) + task_type: TaskType = Field( + None, description="Calculation task type (e.g., Structure Optimization)." + ) + calc_type: CalcType = Field( + None, description="Return calculation type (run type + task_type)." + ) diff --git a/src/atomate2/turbomole/schemas/task.py b/src/atomate2/turbomole/schemas/task.py new file mode 100644 index 0000000..e478a97 --- /dev/null +++ b/src/atomate2/turbomole/schemas/task.py @@ -0,0 +1,343 @@ +"""Core definition of atomate2-turbomole task document.""" +import logging +from pathlib import Path +from typing import Any, Dict, List, Optional, Type, TypeVar, Union + +from atomate2.turbomole.schemas.calculation import ( + Calculation, + Status, +) +from atomate2.turbomole.utils import datetime_str +from emmet.core.math import Matrix3D, Vector3D +from emmet.core.structure import MoleculeMetadata +from monty.os import cd +from pydantic import BaseModel, Field +from pymatgen.core.structure import Molecule, Structure +from turbomoleio.core.control import Control, Energy, Gradient +from turbomoleio.core.molecule import MoleculeSystem +from turbomoleio.core.periodic import PeriodicSystem +from turbomoleio.output.data import RunData +from turbomoleio.output.files import BaseData, ScfOutput +from turbomoleio.output.states import States + +__all__ = [ + "DefineTaskDocument", + "TaskDocument", +] + +logger = logging.getLogger(__name__) +_DefineTD_T = TypeVar("_DefineTD_T", bound="DefineTaskDocument") +_TD_T = TypeVar("_TD_T", bound="TaskDocument") + + +# TODO: This was a gigantic copy paste from atomate2 +# Cp2kInput is defined in pymatgen, TM Inputs are not defined in TurbomoleIO + + +class DefineTaskDocument(MoleculeMetadata): + """Definition of define task document.""" + + dir_name: str = Field(None, description="The directory for this define task") + last_updated: str = Field( + default_factory=datetime_str, + description="Timestamp for this task document was last updated", + ) + completed_at: str = Field( + None, description="Timestamp for when this task was completed" + ) + output: dict = Field(None, description="The output of the final calculation") + + # molecule: Molecule = Field( + # None, description="Final output molecule from the task" + # ) + + @classmethod + def from_directory( + cls: Type[_DefineTD_T], + dir_name: Union[Path, str], + ) -> _DefineTD_T: + """ + Create a task document from a directory containing the output of a define run. + + Parameters + ---------- + dir_name + The path to the folder containing the calculation outputs. + + Returns + ------- + DefineTaskDocument + A task document for the calculation. + """ + logger.info(f"Getting task doc in: {dir_name}") + + dir_name = Path(dir_name).absolute() + + with cd(dir_name): + system = MoleculeSystem.from_file("control", fmt="coord") + molecule = system.molecule + control = Control.from_file("control") + rundata = RunData.from_file("define.log") + + # Remove dummy atoms + molecule.remove_species(["x", "X", "q", "Q"]) + + doc = cls.from_molecule(meta_molecule=molecule) + ddict = doc.dict() + data = { + "molecule": molecule, + "system": system, + "dir_name": str(dir_name), + "completed_at": str(rundata.end_time), + "output": {"control": control}, + } + ddict.update(data) + doc = cls(**ddict) + # doc = doc.copy(update=data) + return doc + + +class InputSummary(BaseModel): + """Summary of inputs for a Turbomole calculation.""" + + structure: Union[Structure, Molecule] = Field( + None, description="The input structure object" + ) + + xc: str = Field( + None, description="Exchange-correlation functional used if not the default" + ) + + @classmethod + def from_turbomole_calc_doc( # pragma: no cover (not used) + cls, calc_doc: Calculation + ) -> "InputSummary": + """ + Create calculation input summary from a calculation document. + + Parameters + ---------- + calc_doc + A Turbomole calculation document. + + Returns + ------- + InputSummary + A summary of the input structure and parameters. + """ + summary = None + + return cls( + structure=calc_doc.input.structure, + xc=str(calc_doc.run_type), + summary=summary, + ) + + +class OutputSummary(BaseModel): + """Summary of the outputs for a Turbomole calculation.""" + + structure: Union[Structure, Molecule] = Field( + None, description="The output structure object" + ) + energy: float = Field( + None, description="The final total DFT energy for the last calculation" + ) + energy_per_atom: float = Field( + None, description="The final DFT energy per atom for the last calculation" + ) + bandgap: float = Field(None, description="The DFT bandgap for the last calculation") + cbm: float = Field(None, description="CBM for this calculation") + vbm: float = Field(None, description="VBM for this calculation") + forces: List[Vector3D] = Field( + None, description="Forces on atoms from the last calculation" + ) + stress: Matrix3D = Field( + None, description="Stress on the unit cell from the last calculation" + ) + + @classmethod + def from_turbomole_calc_doc( # pragma: no cover (not used) + cls, calc_doc: Calculation + ) -> "OutputSummary": + """ + Create a summary of Turbomole calculation outputs. + + Parameters + ---------- + calc_doc + A Turbomole calculation document. + + Returns + ------- + OutputSummary + The calculation output summary. + """ + if calc_doc.output.ionic_steps: + forces = calc_doc.output.ionic_steps[-1].get("forces", None) + stress = calc_doc.output.ionic_steps[-1].get("stress", None) + else: + forces = None + stress = None + return cls( + structure=calc_doc.output.structure, + energy=calc_doc.output.energy, + energy_per_atom=calc_doc.output.energy_per_atom, + bandgap=calc_doc.output.bandgap, + cbm=calc_doc.output.cbm, + vbm=calc_doc.output.vbm, + forces=forces, + stress=stress, + ) + + +class TaskDocument(MoleculeMetadata): + """Definition of Turbomole task document.""" + + dir_name: str = Field(None, description="The directory for this Turbomole task") + last_updated: str = Field( + default_factory=datetime_str, + description="Timestamp for this task document was last updated", + ) + completed_at: str = Field( + None, description="Timestamp for when this task was completed" + ) + input: InputSummary = Field(None, description="The input to the first calculation") + output: OutputSummary = Field( + None, description="The output of the final calculation" + ) + structure: Union[Structure, Molecule] = Field( + None, description="Final output structure from the task" + ) + state: Status = Field(None, description="State of this task") + task_label: str = Field(None, description="A description of the task") + tags: Optional[List[str]] = Field( + None, description="Metadata tags for this task document" + ) + author: Optional[str] = Field( + None, description="Author extracted from transformations" + ) + + """ + TODO: enforce on real cases + """ + identifier: Optional[dict] = Field( + None, + description="Identifier dictionary for known databases " + "such as Materials Project {'type': 'MP', 'value': 'mp-7500'}", + ) + + calcs_reversed: List[Calculation] = Field( + default_factory=list, + description="The inputs and outputs for all Turbomole runs in this task.", + ) + custodian: Any = Field( + None, + description="Information on the custodian settings used to run this " + "calculation, parsed from a custodian.json file", + ) + + @classmethod + def from_directory( + cls: Type[_TD_T], + dir_name: Union[Path, str], + output_file: str, + additional_fields: Dict[str, Any] = None, + output_cls: BaseData = ScfOutput, + ) -> _TD_T: + """ + Create a task document from a directory containing the output of a define run. + + Parameters + ---------- + dir_name + The path to the folder containing the calculation outputs. + output_file + The output file + additional_fields + Dictionary of additional fields to add to output document. + output_cls + Class used to parse the output file. + + Returns + ------- + ScfTaskDocument + A task document for the calculation. + + Args: + output_cls: + """ + logger.info(f"Getting task doc in: {dir_name}") + + additional_fields = {} if additional_fields is None else additional_fields + dir_name = Path(dir_name).absolute() + + with cd(dir_name): + control = Control.from_file("control") + output = output_cls.from_file(output_file) + scf_states = States.from_file("control") + energies = Energy.from_file() + try: + gradient = Gradient.from_file() + except FileNotFoundError: + gradient = None + + periodic = control.show_data_group("periodic") + + if periodic is None: # pragma: no branch + attr = "from_molecule" + ms = MoleculeSystem.from_file("control", fmt="coord") + molecule = ms.molecule.copy() + # Remove dummy atoms + molecule.remove_species(["x", "X", "q", "Q"]) + dat = { + "system": ms, + "structure": molecule, + "meta_molecule": molecule, + "input": InputSummary( + structure=molecule, xc=output.dft.functional.name + ), + } + + elif int(periodic.strip()) in ( + 1, + 2, + 3, + ): # pragma: no cover (not implemented) + attr = "from_structure" + ps = PeriodicSystem.from_file("control", fmt="coord") + dat = { + "system": ps, + "structure": ps.structure, + "meta_structure": ps.structure, + } + + else: # pragma: no cover (trivial) + raise ValueError( + "periodic should not be present in the control file " + "or be one of 1, 2 or 3." + ) + dat["completed_at"] = str(output.run.end_time) + dat["state"] = "successful" + dat["task_label"] = output_cls.__name__ + + doc = getattr(cls, attr)(**dat) + ddict = doc.dict() + data = { + "dir_name": str(dir_name), + "output": { + "control": control, + "output": output, + "energies": energies, + "gradient": gradient, + "states": scf_states, + }, + "energy": energies.total[-1], + "homo": scf_states.homo, + "lumo": scf_states.lumo, + } + ddict.update(data) + doc = cls(**ddict) + # doc = doc.copy(update=data) + doc = doc.copy(update=additional_fields) + return doc diff --git a/src/atomate2/turbomole/sets/__init__.py b/src/atomate2/turbomole/sets/__init__.py new file mode 100644 index 0000000..ee49020 --- /dev/null +++ b/src/atomate2/turbomole/sets/__init__.py @@ -0,0 +1 @@ +"""Module defining input sets used in atomate2-turbomole.""" diff --git a/src/atomate2/turbomole/sets/base.py b/src/atomate2/turbomole/sets/base.py new file mode 100644 index 0000000..dea930a --- /dev/null +++ b/src/atomate2/turbomole/sets/base.py @@ -0,0 +1,32 @@ +"""Module defining base atomate2-turbomole input set and generator.""" +import logging +from dataclasses import dataclass + +from pymatgen.io.core import InputGenerator, InputSet + +__all__ = [ + "DefineInputSet", + "TurbomoleInputSet", + "BaseTurbomoleInputGenerator", +] + +logger = logging.getLogger(__name__) + + +class DefineInputSet(InputSet): + """A class to represent a set of Turbomole's define inputs.""" + + pass + + +class TurbomoleInputSet(InputSet): + """A class to represent a set of Turbomole inputs.""" + + pass + + +@dataclass +class BaseTurbomoleInputGenerator(InputGenerator): + """Base input generator for Turbolole.""" + + pass diff --git a/src/atomate2/turbomole/sets/core.py b/src/atomate2/turbomole/sets/core.py new file mode 100644 index 0000000..864c87f --- /dev/null +++ b/src/atomate2/turbomole/sets/core.py @@ -0,0 +1,132 @@ +"""Module defining core atomate2-turbomole input set generators.""" +from __future__ import annotations + +import json +from dataclasses import dataclass, field + +import numpy as np +from atomate2.turbomole.sets.base import ( + BaseTurbomoleInputGenerator, + DefineInputSet, + TurbomoleInputSet, +) +from atomate2.turbomole.utils import get_define_parameters +from pymatgen.core import Molecule, Structure +from turbomoleio.core.control import cpc +from turbomoleio.core.molecule import MoleculeSystem +from turbomoleio.core.periodic import PeriodicSystem + + +@dataclass +class TurbomoleDefineInputGenerator(BaseTurbomoleInputGenerator): + """A class to generate Turbomole input sets.""" + + define_template: str | None = None + define_parameters: dict = field(default_factory=dict) + user_define_parameters_settings: dict = field(default_factory=dict) + user_datagroups_settings: dict = field(default_factory=dict) + use_system_charge: bool = True + use_system_multiplicity: bool = False + + def get_input_set( + self, + system: MoleculeSystem | PeriodicSystem | Molecule | Structure, + charge=None, + unpaired_electrons=None, + ) -> DefineInputSet: # type: ignore + """ + Generate a DefineInputSet object. + + Parameters + ---------- + system + either a pymatgen Molecule or Structure or a + turbomoleio MoleculeSystem or PeriodicSystem. + charge + charge of the system. + unpaired_electrons + number of unpaired electrons. + + Returns + ------- + a DefineInputSet object + + TODO: can we use pydantic to make sure system is of the correct kind? + """ + # Define the system + if isinstance(system, Molecule): + system = MoleculeSystem(system) + elif isinstance(system, Structure): + system = PeriodicSystem(system) + elif not isinstance( # pragma: no branch (trivial) + system, (MoleculeSystem, PeriodicSystem) + ): + raise RuntimeError( + 'The "molecule_or_structure" input should be a pymatgen ' + "Molecule/Structure or a turbomoleio MoleculeSystem/PeriodicSystem." + ) + + # Get the define parameters + dp = get_define_parameters(self.define_template, self.define_parameters) + if unpaired_electrons is not None: + dp["unpaired_electrons"] = unpaired_electrons + elif self.use_system_multiplicity: # pragma: no branch (trivial) + raise NotImplementedError( + "multiplicity from the system not yet implemented." + ) + if charge is not None: + dp["charge"] = charge + elif dp.get("charge", None) is None and self.use_system_charge: + dp["charge"] = system._molecule_or_structure.charge + # Charges should be integers + if dp.get("charge", None) is not None: + int_charge = int(np.around(dp["charge"])) + if not np.isclose(int_charge, dp["charge"]): + raise ValueError("Charge is not close to an integer.") + dp["charge"] = int_charge + + # The exchange-correlation functional should be set outside of define as it + # does not know about libxc functionals + func = dp.pop("functional", None) + + return DefineInputSet( + inputs={ + "coord": system.to_coord_string(), + "define_parameters.json": json.dumps(dp), + "datagroups.json": json.dumps(self.user_datagroups_settings), + }, + xc_func=func, + datagroups=self.user_datagroups_settings, + define_parameters=dp, + system=system, + ) + + +@dataclass +class TurbomoleInputGenerator(BaseTurbomoleInputGenerator): + """A class to generate Turbomole input sets.""" + + def get_input_set(self, prev_output=None) -> TurbomoleInputSet: # type: ignore + """ + Generate a TurbomoleInputSet object. + + TODO: what kind of file is prev_output? + """ + if prev_output is not None: + cpc(".", control_dir=prev_output) + return TurbomoleInputSet() + + +@dataclass +class DscfInputGenerator(TurbomoleInputGenerator): + """A class to generate Turbomole input sets.""" + + def get_input_set(self, prev_output=None) -> TurbomoleInputSet: # type: ignore + """ + Generate a TurbomoleInputSet object. + + TODO: what kind of file is prev_output? + """ + if prev_output is not None: + cpc(".", control_dir=prev_output) + return TurbomoleInputSet() diff --git a/src/atomate2/turbomole/utils.py b/src/atomate2/turbomole/utils.py new file mode 100644 index 0000000..bcece5e --- /dev/null +++ b/src/atomate2/turbomole/utils.py @@ -0,0 +1,131 @@ +# Part of atomate2-turbomole package. + +"""Module containing utilities for the atomate2-turbomole package.""" + +from __future__ import annotations + +import re +from datetime import datetime + +from monty.json import MSONable +from turbomoleio.input.utils import get_define_template + +float_number_re = r"[+-]?[0-9]*[.]?[0-9]+" +timing_re = r"(\d+h|)(\d+m)(" + float_number_re + r"s)" + + +class JobexTimings(MSONable): + """Object containing timing information about a jobex run. + + Note: this will be moved and adapted in turbomoleio. + """ + + def __init__(self, steps_timings): + """Construct JobexTimings. + + Args: + steps_timings (list): List of the timings for each step. + """ + self.steps_timings = steps_timings + + @classmethod + def from_file(cls, filepath="time.stat"): + """Create JobexTimings from file. + + Args: + filepath: Path to the "time.stat" file containing timing information. + + Returns + ------- + JobexTimings instance with the timing information of the jobex calculation. + """ + with open(filepath) as f: + string = f.read().strip() + + pattern = ( + r"([\s\S]*?\s+)" # lazy matching + r"real\s+" + + timing_re + + r"\s+user\s+" + + timing_re + + r"\s+sys\s+" + + timing_re + ) + match = re.findall(pattern, string) + steps_timings = [] + + for step in match: + real_t = float(step[3][:-1]) + 60.0 * float(step[2][:-1]) + if step[1]: + real_t += 3600.0 * float(step[1][:-1]) + user_t = float(step[6][:-1]) + 60.0 * float(step[5][:-1]) + if step[4]: + user_t += 3600.0 * float(step[4][:-1]) + sys_t = float(step[9][:-1]) + 60.0 * float(step[8][:-1]) + if step[7]: + sys_t += 3600.0 * float(step[7][:-1]) + + sp = [line.strip() for line in step[0].strip().splitlines()] + if len(sp) == 1: + details = None + elif len(sp) == 2: + details = sp[1] + else: + raise RuntimeError( + "More than two time.stat lines for a given jobex step" + ) + step_type = sp[0] + steps_timings.append( + { + "step": step_type, + "details": details, + "real": real_t, + "user": user_t, + "sys": sys_t, + } + ) + return cls(steps_timings=steps_timings) + + def total_time(self, time="real", step=None): + """Get the total time. + + Args: + time: Which type of time to use. + step: Which type of step to use. + + Returns + ------- + float: Time used in seconds. + """ + if step is not None: + return sum([s[time] for s in self.steps_timings if s["step"] == step]) + return sum([s[time] for s in self.steps_timings]) + + +def get_define_parameters(define_template=None, define_parameters=None): + """Get the define parameters based on a template and additional define parameters. + + Args: + define_template: Name of template to use as basis for define parameters. + define_parameters: Parameters for turbomoleio's DefineRunner. + """ + if define_template is None and define_parameters is None: + raise RuntimeError( + 'Should provide at least one of "define_template" or "define_parameters"' + ) + dp = get_define_template(define_template) if define_template else {} + if define_parameters: + dp.update(define_parameters) + return dp + + +def datetime_str() -> str: + """ + Get a string representation of the current time. + + Returns + ------- + str + The current time. + """ + return str(datetime.utcnow()) diff --git a/tests/__init__.py b/tests/__init__.py new file mode 100644 index 0000000..036ecfd --- /dev/null +++ b/tests/__init__.py @@ -0,0 +1,3 @@ +# Part of atomate2-turbomole package. + +"""Test module of the atomate2-turbomole package.""" diff --git a/tests/conftest.py b/tests/conftest.py new file mode 100644 index 0000000..2856b3d --- /dev/null +++ b/tests/conftest.py @@ -0,0 +1,142 @@ +# Part of atomate2-turbomole package. + +"""Pytest configuration: fixtures.""" + +import os +import shutil +from pathlib import Path + +import mongomock +import pytest +from pymatgen.core.lattice import Lattice +from pymatgen.core.structure import Molecule, Structure + +module_dir = Path(__file__).resolve().parent +test_files = module_dir / "testfiles" +TEST_FILES = test_files.resolve() + +_REF_PATHS = {} + + +@pytest.fixture(scope="session") +def test_files(): + return TEST_FILES + + +@pytest.fixture(scope="session") +def ridft_output(): + return Path(TEST_FILES) / "outputs" / "ridft.out" + + +@pytest.fixture(scope="session") +def dscf_run_dir(): + return Path(TEST_FILES) / "reference_runs" / "dscf" + + +@pytest.fixture(scope="session") +def riper_run_dir(): + return Path(TEST_FILES) / "reference_runs" / "riper" + + +@pytest.fixture(scope="session") +def h2_molecule(): + h2_path = Path(TEST_FILES) / "molecules" / "h2.xyz" + return Molecule.from_file(str(h2_path.resolve())) + + +@pytest.fixture(scope="session") +def h2o_molecule(): + h2o_path = Path(TEST_FILES) / "molecules" / "h2o.xyz" + return Molecule.from_file(str(h2o_path.resolve())) + + +@pytest.fixture(scope="session") +def mnh2_molecule(): + mnh2_path = Path(TEST_FILES) / "molecules" / "MnH2.xyz" + return Molecule.from_file(str(mnh2_path.resolve())) + + +@pytest.fixture(scope="session") +def si_structure(): + si_path = Path(TEST_FILES) / "structures" / "si.cif" + struct = Structure.from_file(str(si_path.resolve())) + abc = struct.lattice.abc + angles = struct.lattice.angles + lattice = Lattice.from_parameters(*abc, *angles, vesta=True) + struct.lattice = lattice + return struct + + +@pytest.fixture(scope="function") +def mongo_collection(): + return mongomock.MongoClient( + host="localhost", + port=1234, + authSource="results_db", + user="johndoe", + password="password", + )["results_db"]["results_collection"] + + +@pytest.fixture(scope="session") +def turbomole_integration_tests(pytestconfig): + return pytestconfig.getoption("turbomole_integration") + + +@pytest.fixture(scope="function") +def mockornot_turbomole(mocker, test_files, turbomole_integration_tests): + import atomate2.turbomole.custodian.jobs + import atomate2.turbomole.jobs.core + + if not turbomole_integration_tests: + + def mock_run_turbomole(*args, **kwargs): + from jobflow import CURRENT_JOB + + name = CURRENT_JOB.job.name + ref_path = test_files / _REF_PATHS[name] + + copy_tm_files(ref_path) + + mocker.patch.object( + atomate2.turbomole.jobs.core.DefineRunner, + "run_full", + side_effect=mock_run_turbomole, + ) + mocker.patch.object( + atomate2.turbomole.custodian.jobs.TMJob, "run", mock_run_turbomole + ) + + # else: + # mocker.spy(turbomole.jobs.core.DefineRunner, "run_full") + + def _run(ref_paths): + _REF_PATHS.update(ref_paths) + + yield _run + + mocker.stopall() + _REF_PATHS.clear() + + +def fake_turbomole_run(ref_path, irun=None): + if irun is not None: + ref_path = ref_path[irun] + copy_tm_files(ref_path=ref_path) + + +def copy_tm_files(ref_path): + for fname in os.listdir(ref_path): + fpath = os.path.join(ref_path, fname) + if os.path.isfile(fpath): + shutil.copy(fpath, ".") + + +def pytest_addoption(parser): + parser.addoption( + "--turbomole-integration", + action="store_true", + default=False, + help="Run integration tests for turbomole in turbomole. " + "This basically runs the same tests but without the mocking.", + ) diff --git a/tests/custodian/__init__.py b/tests/custodian/__init__.py new file mode 100644 index 0000000..7261537 --- /dev/null +++ b/tests/custodian/__init__.py @@ -0,0 +1,3 @@ +# Part of atomate2-turbomole package. + +"""Test module of the custodian jobs of the atomate2-turbomole package.""" diff --git a/tests/custodian/test_jobs.py b/tests/custodian/test_jobs.py new file mode 100644 index 0000000..2ba578c --- /dev/null +++ b/tests/custodian/test_jobs.py @@ -0,0 +1,93 @@ +# Part of atomate2-turbomole package. + +"""Tests of the custodian jobs in the atomate2-turbomole package.""" + +import subprocess + +import atomate2.turbomole.custodian.jobs +import pytest +from atomate2.turbomole.custodian.jobs import TMJob +from monty.tempfile import ScratchDir + + +def test_tm_job(): + job = TMJob("/some/fake/executable") + assert job.executable == "/some/fake/executable" + assert job.output_file == "executable.out" + assert job.stderr_file == "executable.err" + assert isinstance(job.options, list) + + job = TMJob("/some/fake/executable", output_file="myoutput.out") + assert job.executable == "/some/fake/executable" + assert job.output_file == "myoutput.out" + assert job.stderr_file == "executable.err" + assert isinstance(job.options, list) + + job = TMJob( + "/some/fake/executable", stderr_file="myerr.err", options="-ri abc -time" + ) + assert job.executable == "/some/fake/executable" + assert job.output_file == "executable.out" + assert job.stderr_file == "myerr.err" + assert isinstance(job.options, list) + assert job.options == ["-ri", "abc", "-time"] + with pytest.raises(TypeError): + TMJob(executable="/some/fake/executable", options=5) + + +@pytest.mark.parametrize("tm_exec", ["dscf", "ridft", "ricc2", "riper", "statpt"]) +def test_tm_job_clsmethods(mocker, tm_exec): + mock = mocker.patch.object( + atomate2.turbomole.custodian.jobs, "subprocess", autospec=True + ) + mock.reset_mock() + jb_clsmethod = getattr(TMJob, tm_exec) + jb = jb_clsmethod() + with ScratchDir("."): + p = jb.run() + assert isinstance(p, subprocess.Popen) + mock.Popen.assert_called_once() + + jb = jb_clsmethod(options="-proper") + assert len(jb.options) == 1 + assert "-proper" in jb.options + + jb = jb_clsmethod(options=["-opt", "optabc"]) + assert len(jb.options) == 2 + assert "-opt" in jb.options + assert "optabc" in jb.options + + with pytest.raises(TypeError): + jb_clsmethod(options=5) + + +def test_tm_job_jobex(mocker): + mock = mocker.patch.object( + atomate2.turbomole.custodian.jobs, "subprocess", autospec=True + ) + job = TMJob.jobex() + assert job.options == ["-time"] + job = TMJob.jobex(jobex_time=True, options=["-time"]) + assert job.options == ["-time"] + job = TMJob.jobex(jobex_time=True, options="-time") + assert job.options == ["-time"] + with pytest.raises( + ValueError, + match=r"Explicitly asked jobex_time=False while -time option is set.", + ): + TMJob.jobex(jobex_time=False, options="-time") + job = TMJob.jobex(options="-rijk") + assert set(job.options) == {"-time", "-rijk"} + + with ScratchDir("."): + p = job.run() + assert isinstance(p, subprocess.Popen) + mock.Popen.assert_called_once() + + job = TMJob.jobex(jobex_time=False, options=["-level", "cc2"]) + assert "-time" not in job.options + assert "-level" in job.options + assert "cc2" in job.options + + with pytest.raises(TypeError): + TMJob.jobex(options=5) diff --git a/tests/custodian/test_validators.py b/tests/custodian/test_validators.py new file mode 100644 index 0000000..adfb007 --- /dev/null +++ b/tests/custodian/test_validators.py @@ -0,0 +1,75 @@ +# Part of atomate2-turbomole package. + +"""Tests of the validators in the atomate2-turbomole package.""" + +import os +import shutil + +from atomate2.turbomole.custodian.validators import ( + JobexGeoOptConvergedValidator, + NormalEndValidator, + ScfConvergedValidator, +) +from monty.tempfile import ScratchDir + + +def test_jbx_validator(): + jbx_validator = JobexGeoOptConvergedValidator() + with ScratchDir("."): + with open("GEO_OPT_CONVERGED", "w") as f: + f.write("converged") + assert jbx_validator.check() is False + + with ScratchDir("."): + with open("GEO_OPT_RUNNING", "w") as f: + f.write("running") + assert jbx_validator.check() is True + + with ScratchDir("."): + assert jbx_validator.check() is True + + +def test_normalend_validator(test_files): + normalend_validator = NormalEndValidator(out_file="ridft.out") + with ScratchDir("."): + assert normalend_validator.check() is True + + with ScratchDir("."): + shutil.copy(os.path.join(test_files, "outputs", "ridft.out"), ".") + assert normalend_validator.check() is False + + with ScratchDir("."): + shutil.copy( + os.path.join(test_files, "outputs", "ridft_stopped.out"), "ridft.out" + ) + assert normalend_validator.check() is True + + +def test_scfconv_validator(test_files): + scfconv_validator = ScfConvergedValidator(output_file="ridft.out") + with ScratchDir("."): + assert scfconv_validator.check() is True + + with ScratchDir("."): + shutil.copy(os.path.join(test_files, "outputs", "ridft.out"), ".") + assert scfconv_validator.check() is False + + with ScratchDir("."): + shutil.copy( + os.path.join(test_files, "outputs", "ridft_unconverged.out"), "ridft.out" + ) + assert scfconv_validator.check() is True + + scfconv_validator = ScfConvergedValidator(output_file="riper.out") + with ScratchDir("."): + assert scfconv_validator.check() is True + + with ScratchDir("."): + shutil.copy(os.path.join(test_files, "outputs", "riper.out"), ".") + assert scfconv_validator.check() is False + + with ScratchDir("."): + shutil.copy( + os.path.join(test_files, "outputs", "riper_unconverged.out"), "riper.out" + ) + assert scfconv_validator.check() is True diff --git a/tests/flows/__init__.py b/tests/flows/__init__.py new file mode 100644 index 0000000..072d3cb --- /dev/null +++ b/tests/flows/__init__.py @@ -0,0 +1,3 @@ +# Part of atomate2-turbomole package. + +"""Test module of the flows of the atomate2-turbomole package.""" diff --git a/tests/flows/test_core.py b/tests/flows/test_core.py new file mode 100644 index 0000000..77ecc75 --- /dev/null +++ b/tests/flows/test_core.py @@ -0,0 +1,179 @@ +import pprint as pp + +import pytest +from atomate2.turbomole.flows.core import JobexFlowMaker, ScfFlowMaker +from atomate2.turbomole.jobs.core import JobexMaker +from atomate2.turbomole.schemas.task import DefineTaskDocument, TaskDocument +from jobflow import run_locally +from jobflow.core.flow import Flow +from jobflow.core.job import Job +from monty.tempfile import ScratchDir + + +def test_dscf_flow_maker_001(mockornot_turbomole, h2_molecule): + maker = ScfFlowMaker.dscf() + flow = maker.make(h2_molecule) + uuids = {job.name: job.uuid for job, _ in flow.iterflow()} + assert len(flow.jobs) == len(uuids) + + mockornot_turbomole( + { + "define": "flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728", + "dscf": "flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682", + } + ) + + with ScratchDir("."): + outputs = run_locally(flow, create_folders=True) + assert len(outputs) == 2 + assert isinstance(outputs[uuids["define"]][1].output, DefineTaskDocument) + assert isinstance(outputs[uuids["dscf"]][1].output, TaskDocument) + + +def test_ScfFlowMaker_no_prev_output(mnh2_molecule, si_structure) -> None: + """ + With no previous output is provided, + flow is a list of two jobs = ['define', 'dscf/ridft/riper'] + """ + + dscf_flow = ScfFlowMaker.dscf().make(mnh2_molecule) + + assert isinstance(dscf_flow, Flow) + assert len(dscf_flow.jobs) == 2 + assert all([isinstance(k, Job) for k in dscf_flow.jobs]) + assert dscf_flow.jobs[0].name == "define" + assert dscf_flow.jobs[1].name == "dscf" + + ridft_flow = ScfFlowMaker.ridft().make(mnh2_molecule) + + assert isinstance(ridft_flow, Flow) + assert len(ridft_flow.jobs) == 2 + assert all([isinstance(k, Job) for k in ridft_flow.jobs]) + assert ridft_flow.jobs[0].name == "define" + assert ridft_flow.jobs[1].name == "ridft" + + riper_flow = ScfFlowMaker.riper().make(si_structure) + + assert isinstance(riper_flow, Flow) + assert len(riper_flow.jobs) == 2 + assert all([isinstance(k, Job) for k in riper_flow.jobs]) + assert riper_flow.jobs[0].name == "define" + assert riper_flow.jobs[1].name == "riper" + + +def test_ScfFlowMaker_yes_prev_output(mnh2_molecule) -> None: + """ + When a previous output is provided, flow is a list of one job = ['dscf'] + """ + flow = ScfFlowMaker.dscf().make(mnh2_molecule, prev_output=1) + assert isinstance(flow, Flow) + assert len(flow.jobs) == 1 + assert [isinstance(flow.jobs[0], Job)] + assert flow.jobs[0].name == "dscf" + + # I would like to test + # dscf_job.prev_output == 1 + + +@pytest.mark.skip(reason="missint last scf output in test folder") +def test_jobex_flow_maker_001(mockornot_turbomole, h2_molecule): + maker = JobexFlowMaker.riper() + flow = maker.make(h2_molecule) + uuids = {job.name: job.uuid for job, _ in flow.iterflow()} + assert len(flow.jobs) == len(uuids) + + define_output = "flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183" + riper_output = "flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736" + mockornot_turbomole( + { + "define": define_output, + "riper": riper_output, + # TODO: Missing final "dscf" + } + ) + + with ScratchDir("."): + outputs = run_locally(flow, create_folders=True) + pp.pprint(outputs.keys()) + pp.pprint(outputs.values()) + pp.pprint(outputs[uuids["define"]][1].output) + pp.pprint(outputs[uuids["riper"]][1].output) + pp.pprint(outputs[uuids["dscf"]][1].output) + + assert len(outputs) == 3 + assert isinstance(outputs[uuids["define"]][1].output, DefineTaskDocument) + assert isinstance(outputs[uuids["riper"]][1].output, TaskDocument) + + +def test_periodicity(h2_molecule, si_structure) -> None: + """ + Test whether the right error is raised in case of mistake + pymatgen.molecule/turbomoleio.molecule_system -> can use only dscf and ridft + pymatgen.structure/turbomoleio.periodic_system -> can use only riper + """ + + # Test ScfFlowMaker + with pytest.raises(RuntimeError): + ScfFlowMaker.dscf().make(si_structure) + + with pytest.raises(RuntimeError): + ScfFlowMaker.ridft().make(si_structure) + + with pytest.raises(RuntimeError): + ScfFlowMaker.riper().make(h2_molecule) + + # Test JobexFlowMaker + with pytest.raises(RuntimeError): + JobexFlowMaker.dscf().make(si_structure) + + with pytest.raises(RuntimeError): + JobexFlowMaker.ridft().make(si_structure) + + with pytest.raises(RuntimeError): + JobexFlowMaker.riper().make(h2_molecule) + + +def test_JobexFlowMaker_max_cycles() -> None: + jfm = JobexFlowMaker() + assert jfm.jobex_maker.max_cycles == 1000 + jfm = JobexFlowMaker(max_cycles=500) + assert jfm.jobex_maker.max_cycles == 500 + jfm = JobexFlowMaker(jobex_maker=JobexMaker(max_cycles=100)) + assert jfm.jobex_maker.max_cycles == 100 + jfm = JobexFlowMaker(jobex_maker=JobexMaker(max_cycles=100), max_cycles=200) + assert jfm.jobex_maker.max_cycles == 200 + + +def test_JobexFlowMaker_no_prev_output(mnh2_molecule) -> None: + """ + When no previous output is provided, and no pre-scf job is required + by the user, the JobexFlow is a list of + two jobs: define and jobex + """ + + jobex_flow = JobexFlowMaker.dscf(pre_scf=False).make(mnh2_molecule) + + assert isinstance(jobex_flow, Flow) + assert len(jobex_flow.jobs) == 2 + assert all([isinstance(k, Job) for k in jobex_flow.jobs]) + assert jobex_flow.jobs[0].name == "define" + assert jobex_flow.jobs[1].name == "jobex" + + +""" + ridft_flow = JobexFlowMaker.ridft().make(mnh2_molecule) + + assert isinstance(ridft_flow, Flow) + assert len(ridft_flow.jobs) == 2 + assert all([isinstance(k, Job) for k in ridft_flow.jobs]) + assert ridft_flow.jobs[0].name == "define" + assert ridft_flow.jobs[1].name == "ridft" + + riper_flow = JobexFlowMaker.riper().make(mnh2_molecule) + + assert isinstance(riper_flow, Flow) + assert len(riper_flow.jobs) == 2 + assert all([isinstance(k, Job) for k in riper_flow.jobs]) + assert riper_flow.jobs[0].name == "define" + assert riper_flow.jobs[1].name == "riper" +""" diff --git a/tests/jobs/__init__.py b/tests/jobs/__init__.py new file mode 100644 index 0000000..e15b4a1 --- /dev/null +++ b/tests/jobs/__init__.py @@ -0,0 +1,3 @@ +# Part of atomate2-turbomole package. + +"""Test module of the jobs of the atomate2-turbomole package.""" diff --git a/tests/jobs/test_base.py b/tests/jobs/test_base.py new file mode 100644 index 0000000..4e9d930 --- /dev/null +++ b/tests/jobs/test_base.py @@ -0,0 +1,14 @@ +from atomate2.turbomole.jobs.base import BaseTurbomoleMaker +from atomate2.turbomole.sets.core import TurbomoleDefineInputGenerator +from jobflow.core.job import Job + + +def test_base_turbomole_empty_maker(): + """Test correct return type from BaseTurbomoleMaker make. + TODO: improve with more significant case + """ + tm_dig = TurbomoleDefineInputGenerator() + bnm = BaseTurbomoleMaker(tm_dig, "ridft", "ScfTaskDocument") + res = bnm.make() + assert isinstance(res, Job) + assert res.output.attributes == () diff --git a/tests/jobs/test_core.py b/tests/jobs/test_core.py new file mode 100644 index 0000000..d4baa6b --- /dev/null +++ b/tests/jobs/test_core.py @@ -0,0 +1,114 @@ +import json +from pathlib import Path + +import jobflow +import numpy as np +import pytest +from atomate2.turbomole.jobs.core import DefineMaker, DscfMaker +from atomate2.turbomole.sets.core import TurbomoleDefineInputGenerator +from jobflow import run_locally +from monty.serialization import MontyDecoder, MontyEncoder +from monty.tempfile import ScratchDir +from turbomoleio.core.control import Energy + + +def test_jobs(): + # Make sure the make methods return a jobflow.Job object + for job_maker_cls in ( + DefineMaker, + DscfMaker, + ): + # Note that the signature of the job functions is not "correct" here. + # Indeed, the job decorator does not check that the arguments are correct + # This might change in the future in jobflow. + # For now this is sufficient here as we only check that we indeed + # get a Job object. + m = job_maker_cls() + assert isinstance(m.make(), jobflow.Job) + + +def test_define_maker_001(mockornot_turbomole, h2_molecule): + define_maker = DefineMaker() + assert define_maker.input_set_generator.define_template == "ridft" + assert define_maker.input_set_generator.define_parameters == {} + define_job = define_maker.make(h2_molecule) + + mockornot_turbomole( + {"define": "jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300"} + ) + + with ScratchDir("."): + outputs = run_locally(define_job, create_folders=True) + run_path = Path(outputs[define_job.uuid][1].output.dir_name) + coord_path = run_path / "coord" + assert coord_path.exists() + with open(coord_path) as f: + coord_str_list = f.read().split() + read_coords = np.empty((2, 3)) + read_coords[0] = coord_str_list[1:4] + read_coords[1] = coord_str_list[5:8] + true_coords = np.array( + [ + [0.0, 0.0, -0.69919866611153], + [0.0, 0.0, 0.69919866611153], + ] + ) + assert np.allclose(read_coords, true_coords, 1e-6, 1e-9) + assert coord_str_list[4] == "h" + assert coord_str_list[8] == "h" + with open(run_path / "control") as f: + control_string = f.read() + assert "functional b-p" in control_string + assert "$rij" in control_string + + +def test_define_maker_002(mockornot_turbomole, h2_molecule): + define_maker = DefineMaker.from_define_template( + "dscf", define_parameters={"functional": "pbe"} + ) + assert define_maker.input_set_generator.define_template == "dscf" + assert define_maker.input_set_generator.define_parameters == {"functional": "pbe"} + define_job = define_maker.make(h2_molecule) + + mockornot_turbomole( + {"define": "jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328"} + ) + + with ScratchDir("."): + outputs = run_locally(define_job, create_folders=True) + run_path = Path(outputs[define_job.uuid][1].output.dir_name) + with open(run_path / "control") as f: + control_string = f.read() + assert "functional pbe" in control_string + assert "$rij" not in control_string + + +def test_dscf_maker_001(test_files, mockornot_turbomole, h2_molecule): + dscf_maker = DscfMaker() + dscf_json_string = json.dumps(dscf_maker, cls=MontyEncoder) + dscf_maker_from_json = json.loads(dscf_json_string, cls=MontyDecoder) + assert dscf_maker_from_json == dscf_maker + define_path = ( + test_files / "jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328" + ) + dscf_job = dscf_maker.make(prev_output=define_path) + + mockornot_turbomole( + {"dscf": "jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573"} + ) + + with ScratchDir("."): + outputs = run_locally(dscf_job, create_folders=True) + run_path = Path(outputs[dscf_job.uuid][1].output.dir_name) + energy_path = run_path / "energy" + assert energy_path.exists() + energy = Energy.from_file(energy_path) + assert energy.n_steps == 1 + assert energy.total == pytest.approx(-1.157417569358) + + +def test_missing_template(h2_molecule): + """TODO: take a decision whether to validate the values for define_templates""" + tm_dig = TurbomoleDefineInputGenerator(define_template="missing_template") + with pytest.raises(ValueError): + tm_dig.get_input_set(system=h2_molecule) diff --git a/tests/schemas/__init__.py b/tests/schemas/__init__.py new file mode 100644 index 0000000..9054f10 --- /dev/null +++ b/tests/schemas/__init__.py @@ -0,0 +1,3 @@ +# Part of atomate2-turbomole package. + +"""Test module of the schemas of the atomate2-turbomole package.""" diff --git a/tests/schemas/test_calculation.py b/tests/schemas/test_calculation.py new file mode 100644 index 0000000..2827a98 --- /dev/null +++ b/tests/schemas/test_calculation.py @@ -0,0 +1,16 @@ +# Part of atomate2-turbomole package. + +"""Tests of the schemas calculations in the atomate2-turbomole package.""" + +import pytest +from atomate2.turbomole.schemas.calculation import Calculation +from pydantic import ValidationError + + +def test_Calculation() -> None: + calc = Calculation(dir_name="/tmp") + assert isinstance(calc, Calculation) + + # the number of run_type are limited + with pytest.raises(ValidationError): + Calculation(run_type="Unknown") diff --git a/tests/schemas/test_task.py b/tests/schemas/test_task.py new file mode 100644 index 0000000..c136460 --- /dev/null +++ b/tests/schemas/test_task.py @@ -0,0 +1,38 @@ +import pytest +from atomate2.turbomole.schemas.task import InputSummary, TaskDocument +from pydantic import ValidationError + + +def test_InputSummary(si_structure) -> None: + inp_summ = InputSummary() + + assert inp_summ.structure is None + assert inp_summ.xc is None + + with pytest.raises(ValidationError): + InputSummary(structure=123) + + """trying to do something meaningful here + inp_summ_si = InputSummary(structure=si_structure) + """ + + +def test_from_directory_arguments(ridft_output) -> None: + """2 required positional arguments: dir_name and output_file""" + with pytest.raises(TypeError): + TaskDocument.from_directory() + + """missing control file""" + with pytest.raises(FileNotFoundError): + TaskDocument.from_directory(dir_name="/tmp", output_file=ridft_output) + + +def test_from_directory_molecule(dscf_run_dir) -> None: + TaskDocument.from_directory(dir_name=dscf_run_dir, output_file="dscf.out") + + +@pytest.mark.skip( + reason="Turbomoleio issue #39 " "PeriodicSystems from file does not work" +) +def test_from_directory_structure(riper_run_dir) -> None: + TaskDocument.from_directory(dir_name=riper_run_dir, output_file="riper.out") diff --git a/tests/sets/__init__.py b/tests/sets/__init__.py new file mode 100644 index 0000000..753bfec --- /dev/null +++ b/tests/sets/__init__.py @@ -0,0 +1,3 @@ +# Part of atomate2-turbomole package. + +"""Test module of the sets of the atomate2-turbomole package.""" diff --git a/tests/sets/test_core.py b/tests/sets/test_core.py new file mode 100644 index 0000000..31abc47 --- /dev/null +++ b/tests/sets/test_core.py @@ -0,0 +1,184 @@ +from pathlib import Path + +import numpy as np +import pytest +from atomate2.turbomole.sets.base import DefineInputSet, TurbomoleInputSet +from atomate2.turbomole.sets.core import ( + BaseTurbomoleInputGenerator, + DscfInputGenerator, + TurbomoleDefineInputGenerator, +) +from monty.tempfile import ScratchDir +from pymatgen.core import Lattice, Molecule, Structure +from turbomoleio.core.molecule import MoleculeSystem +from turbomoleio.core.periodic import PeriodicSystem + + +# @pytest.mark.skip(reason="I am not sure whether imports are right") +def test_define_input_set_type(mnh2_molecule, si_structure) -> None: + """ + test that TurbomoleDefineInputGenerator.get_input_set + accepts only pymatgen Molecule or Structure + or a turbomoleio MoleculeSystem or PeriodicSystem + """ + tm_obj = TurbomoleDefineInputGenerator(define_template="ridft") + with pytest.raises( + RuntimeError, + match=r'The "molecule_or_structure" input should be a pymatgen ' + r"Molecule/Structure or a turbomoleio MoleculeSystem/PeriodicSystem.", + ): + tm_obj.get_input_set("string") + with pytest.raises( + RuntimeError, + match=r'The "molecule_or_structure" input should be a pymatgen ' + r"Molecule/Structure or a turbomoleio MoleculeSystem/PeriodicSystem.", + ): + tm_obj.get_input_set(1.234) + + ds = tm_obj.get_input_set(mnh2_molecule) + assert isinstance(ds, DefineInputSet) + assert isinstance(ds.system, MoleculeSystem) + + tm_obj = TurbomoleDefineInputGenerator(define_template="ridft") + ds = tm_obj.get_input_set(si_structure) + assert isinstance(ds, DefineInputSet) + assert isinstance(ds.system, PeriodicSystem) + + +def test_define_input_set_generator(mnh2_molecule) -> None: + """ + correct import of TurbomoleDefineInputGenerator + """ + define_parameters = { + "dft": "on", + "basis": "def2-TZVP", + "functional": "wb97x-v", + "unpaired_electrons": 1, + } + tm_obj = TurbomoleDefineInputGenerator(define_parameters=define_parameters) + gen_inp = tm_obj.get_input_set(mnh2_molecule) + + assert gen_inp.xc_func == "wb97x-v" + assert isinstance(gen_inp.system, MoleculeSystem) + + # Read cartesian coordinates and chemical composition from Molecule + # object and compare to exact ones + str_coords = gen_inp.inputs["coord"].split() + + read_coords = np.empty((3, 3)) + read_coords[0] = str_coords[1:4] + read_coords[1] = str_coords[5:8] + read_coords[2] = str_coords[9:12] + true_coords = np.array( + [ + [0.00000000000000, 0.00000000000000, 0.02871816791594], + [0.00000000000000, 3.15307228962633, -0.35897237463391], + [0.00000000000000, -3.15307228962633, -0.35897237463391], + ] + ) + assert np.allclose(read_coords, true_coords, 1e-6, 1e-9) + + read_composition = [str_coords[4], str_coords[8], str_coords[12]] + assert read_composition == ["mn", "h", "h"] + + +def test_define_explicit_insertion() -> None: + """ + explicit parameters definition in TurbomoleDefineInputGenerator + overwrites template from turbomoleio + """ + + define_parameters = { + "charge": 0, + "coord_file": "file.name", + "dft": "on", + "gridsize": "value", + "ired": "False", + "method": "dft", + "ri": True, + "scfiterlimit": 1234, + "title": "job_title", + "unpaired_electrons": 234, + } + + # Test on CO molecule + tm_obj_1 = TurbomoleDefineInputGenerator( + define_template="dscf", define_parameters=define_parameters + ) + mol_obj = Molecule(["C", "O"], [[0.0, 0.0, 0.0], [0.0, 0.0, 1.2]]) + mol_inp = tm_obj_1.get_input_set(mol_obj) + mol_dict = dict(mol_inp.define_parameters) + + assert define_parameters.items() <= mol_dict.items() + + with pytest.raises(KeyError): + assert mol_dict["functional"] + + # Test on Fe crystal + tm_obj_2 = TurbomoleDefineInputGenerator( + define_template="dscf", define_parameters=define_parameters + ) + cry_obj = Structure.from_spacegroup( + "Im-3m", Lattice.cubic(2.8), ["Fe"], [[0, 0, 0]] + ) + cry_inp = tm_obj_2.get_input_set(cry_obj) + cry_dict = dict(cry_inp.define_parameters) + + assert define_parameters.items() <= cry_dict.items() + + with pytest.raises(KeyError): + assert cry_dict["functional"] + + +def test_turbomole_inp_gen() -> None: + turbomol_inp_gen = BaseTurbomoleInputGenerator() + assert isinstance(turbomol_inp_gen.get_input_set(), TurbomoleInputSet) + + +def test_Define_input(h2_molecule) -> None: + define_inp_gen = TurbomoleDefineInputGenerator(define_parameters={}) + dis = define_inp_gen.get_input_set(h2_molecule, unpaired_electrons=6) + assert isinstance(dis, DefineInputSet) + assert dis.define_parameters["unpaired_electrons"] == 6 + assert dis.define_parameters["charge"] == 0 + define_inp_gen = TurbomoleDefineInputGenerator( + define_parameters={"unpaired_electrons": 3, "charge": 5} + ) + dis = define_inp_gen.get_input_set(h2_molecule, unpaired_electrons=6) + assert isinstance(dis, DefineInputSet) + assert dis.define_parameters["unpaired_electrons"] == 6 + assert dis.define_parameters["charge"] == 5 + define_inp_gen = TurbomoleDefineInputGenerator( + define_parameters={"unpaired_electrons": 3, "charge": 1} + ) + dis = define_inp_gen.get_input_set(h2_molecule, unpaired_electrons=6, charge=2) + assert isinstance(dis, DefineInputSet) + assert dis.define_parameters["unpaired_electrons"] == 6 + assert dis.define_parameters["charge"] == 2 + with pytest.raises(ValueError, match=r"Charge is not close to an integer."): + define_inp_gen.get_input_set(h2_molecule, charge=1.8) + define_inp_gen = TurbomoleDefineInputGenerator( + use_system_charge=False, define_parameters={} + ) + dis = define_inp_gen.get_input_set(h2_molecule) + assert "charge" not in dis.define_parameters + + +def test_Dscf_input() -> None: + dscf_inp_gen = DscfInputGenerator() + assert isinstance(dscf_inp_gen.get_input_set(), TurbomoleInputSet) + + +def test_Dscf_from_prev_output(test_files) -> None: + dscf_inp_gen = DscfInputGenerator() + prev_output = ( + test_files + / "jobs" + / "define_maker_001" + / "job_2023-05-11-10-14-21-911069-54300" + ) + with ScratchDir(".") as scratch_dir: + dscf_input_set = dscf_inp_gen.get_input_set(prev_output=prev_output) + assert isinstance(dscf_input_set, TurbomoleInputSet) + control = Path(scratch_dir) / "control" + assert control.exists() diff --git a/tests/test_atomate2_turbomole.py b/tests/test_atomate2_turbomole.py new file mode 100644 index 0000000..99ea315 --- /dev/null +++ b/tests/test_atomate2_turbomole.py @@ -0,0 +1,10 @@ +# Part of atomate2-turbomole package. + +"""General tests of the atomate2-turbomole package.""" + + +from atomate2.turbomole import __version__ + + +def test_version(): + assert isinstance(__version__, str) diff --git a/tests/test_custodian_jobs.py b/tests/test_custodian_jobs.py new file mode 100644 index 0000000..934869e --- /dev/null +++ b/tests/test_custodian_jobs.py @@ -0,0 +1,62 @@ +# # Part of turbomole package. +# +# """Tests of the custodian jobs in the turbomole package.""" +# +# import subprocess +# +# import pytest +# from monty.tempfile import ScratchDir +# +# import turbomole.custodian_jobs +# from turbomole.custodian_jobs import Dscf, Jobex, Ricc2, Ridft, Riper, Statpt +# +# +# def test_jbx_job(mocker): +# mock = mocker.patch.object(turbomole.custodian_jobs, "subprocess", autospec=True) +# job = Jobex() +# assert job.options == ["-time"] +# job = Jobex(jobex_time=True, options=["-time"]) +# assert job.options == ["-time"] +# job = Jobex(jobex_time=True, options="-time") +# assert job.options == ["-time"] +# job = Jobex(options="-rijk") +# assert "-time" in job.options +# assert "-rijk" in job.options +# with ScratchDir("."): +# p = job.run() +# assert isinstance(p, subprocess.Popen) +# mock.Popen.assert_called_once() +# +# job = Jobex(jobex_time=False, options=["-level", "cc2"]) +# assert "-time" not in job.options +# assert "-level" in job.options +# assert "cc2" in job.options +# +# with pytest.raises(TypeError): +# Jobex(options=5) +# +# for jb_cls in [ +# Ridft, +# Riper, +# Dscf, +# Ricc2, +# Statpt, +# ]: +# mock.reset_mock() +# jb = jb_cls() +# with ScratchDir("."): +# p = jb.run() +# assert isinstance(p, subprocess.Popen) +# mock.Popen.assert_called_once() +# +# jb = jb_cls(options="-proper") +# assert len(jb.options) == 1 +# assert "-proper" in jb.options +# +# jb = jb_cls(options=["-opt", "optabc"]) +# assert len(jb.options) == 2 +# assert "-opt" in jb.options +# assert "optabc" in jb.options +# +# with pytest.raises(TypeError): +# jb_cls(options=5) diff --git a/tests/test_database.py b/tests/test_database.py new file mode 100644 index 0000000..5b02ef6 --- /dev/null +++ b/tests/test_database.py @@ -0,0 +1,51 @@ +# # Part of turbomole package. +# +# """Tests of the database tools in the turbomole package.""" +# +# import os +# +# import turbomole.database +# from turbomole.database import ResultsDatabase +# +# +# def test_database(mocker, test_files, mongo_collection): +# mock = mocker.patch.object(turbomole.database, "MongoClient", autospec=True) +# rdb = ResultsDatabase( +# host="localhost", +# port=1234, +# database="results_db", +# collection_name="projectA_results", +# user="johndoe", +# password="password", +# ) +# mock.assert_called_once() +# rdb.insert({"a": 1}) +# rdb.collection.insert_one.assert_called_once() +# rdb.collection.insert_one.assert_called_with({"a": 1}) +# +# mock.reset_mock() +# rdb = ResultsDatabase.from_db_file( +# os.path.join(test_files, "misc", "results_db.yaml") +# ) +# assert rdb.user == "testuser" +# assert rdb.password == "testpassword" +# assert rdb.host == "somehost" +# assert rdb.port == 12345 +# assert rdb.database == "results" +# rdb.db.__getitem__.assert_called_once() # == 'projectA_results' +# rdb.db.__getitem__.assert_called_with("projectA_results") +# +# mocker.patch.object(turbomole.database, "ResultsDatabase", autospec=True) +# rdb = ResultsDatabase( +# host="localhost", +# port=1234, +# database="results_db", +# collection_name="projectA_results", +# user="johndoe", +# password="password", +# ) +# rdb.collection = mongo_collection +# rdb.insert({"b": "b"}) +# assert rdb.collection.count_documents({}) == 1 +# rdb.insert({"c": "c"}) +# assert rdb.collection.count_documents({}) == 2 diff --git a/tests/test_myfunc.py b/tests/test_myfunc.py deleted file mode 100644 index 84a83c1..0000000 --- a/tests/test_myfunc.py +++ /dev/null @@ -1,5 +0,0 @@ -from atomate2.myaddon.mymodule import myfunc - - -def test_myfunc(): - assert myfunc(1, 1) == 2 diff --git a/tests/test_utils.py b/tests/test_utils.py new file mode 100644 index 0000000..08e43be --- /dev/null +++ b/tests/test_utils.py @@ -0,0 +1,74 @@ +# Part of atomate2-turbomole package. + +"""Tests of the utility functions in the atomate2-turbomole package.""" + +import os + +import pytest +from atomate2.turbomole.utils import JobexTimings, get_define_parameters + + +def test_jbx_timings(test_files): + # time.stat file from "jobex -riper -time" (relaxation with riper, + # i.e. periodic system) + jbx_timings = JobexTimings.from_file( + os.path.join(test_files, "jobex", "time.stat_riper") + ) + assert len(jbx_timings.steps_timings) == 7 + assert jbx_timings.steps_timings[0]["step"] == "scf_energy" + assert jbx_timings.steps_timings[0]["details"] is None + assert jbx_timings.steps_timings[3]["step"] == "statpt" + assert jbx_timings.steps_timings[3]["details"] == "statpt ended normally" + assert jbx_timings.total_time() == pytest.approx(1.089) + assert jbx_timings.total_time(time="real") == pytest.approx(1.089) + assert jbx_timings.total_time(time="user") == pytest.approx(1.032) + assert jbx_timings.total_time(time="sys") == pytest.approx(0.045) + assert jbx_timings.total_time(time="sys", step="nonexistent") == pytest.approx(0.0) + assert jbx_timings.total_time(time="real", step="scf_energy") == pytest.approx( + 1.044 + ) + assert jbx_timings.total_time(time="user", step="statpt") == pytest.approx(0.034) + + # time.stat file from "jobex -ri -level cc2 -time" (relaxation with MP2) + jbx_timings = JobexTimings.from_file( + os.path.join(test_files, "jobex", "time.stat_mp2") + ) + assert jbx_timings.steps_timings[0]["user"] == pytest.approx(1030.948) + assert jbx_timings.total_time() == pytest.approx(491.805) + assert jbx_timings.total_time("user") == pytest.approx(2595.512) + assert len(jbx_timings.steps_timings) == 7 + + # time.stat file from standard "jobex -time" (relaxation with dscf) + jbx_timings = JobexTimings.from_file( + os.path.join(test_files, "jobex", "time.stat_dscf") + ) + assert len(jbx_timings.steps_timings) == 7 + assert jbx_timings.total_time(step="scf_energy") == pytest.approx(0.531) + + # fake time.stat file with hours + jbx_timings = JobexTimings.from_file( + os.path.join(test_files, "jobex", "time.stat_hours") + ) + assert len(jbx_timings.steps_timings) == 3 + assert jbx_timings.total_time(step="scf_energy") == pytest.approx(12926.528) + assert jbx_timings.total_time(time="user", step="scf_energy") == pytest.approx( + 454320.507 + ) + assert jbx_timings.total_time(time="sys", step="statpt") == pytest.approx( + 136800.002 + ) + + # fake time.stat with more than 2 lines for the step type and details + with pytest.raises( + RuntimeError, match=r"More than two time\.stat lines for a given jobex step" + ): + JobexTimings.from_file(os.path.join(test_files, "jobex", "time.stat_raise")) + + +def test_get_define_parameters(): + with pytest.raises( + RuntimeError, + match=r"Should provide at least one of " + r'"define_template" or "define_parameters"', + ): + get_define_parameters(define_template=None, define_parameters=None) diff --git a/tests/testfiles/control_files/minimal.control b/tests/testfiles/control_files/minimal.control new file mode 100644 index 0000000..bba216d --- /dev/null +++ b/tests/testfiles/control_files/minimal.control @@ -0,0 +1,2 @@ +$title +$end \ No newline at end of file diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/basis b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/control b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/coord b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/datagroups.json b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/datagroups.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/datagroups.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/define_parameters.json b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/define_parameters.json new file mode 100644 index 0000000..2e32837 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/define_parameters.json @@ -0,0 +1 @@ +{"basis": "def-SV(P)", "basis_atom": null, "charge": 0, "coord_file": "coord", "desy": false, "desy_eps": null, "ecp_atom": null, "ex_all_states": null, "ex_exopt": null, "ex_frequency": null, "ex_frequency_unit": null, "ex_irrep_states": null, "ex_method": null, "ex_mp2": null, "ex_multi": null, "gridsize": null, "ired": false, "marij": false, "maxcor": null, "maxiter": null, "method": "dft", "metric": null, "mp2energy": false, "usemo": null, "ri": false, "rijk": false, "scfconv": null, "scfiterlimit": 200, "sym": null, "sym_eps": null, "title": "dscf", "turbobin": null, "unpaired_electrons": null, "use_f12": false, "use_f12*": null, "copymo": null} \ No newline at end of file diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/mos b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/mos new file mode 100644 index 0000000..5bf5fb6 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-250262-49728/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/basis b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/control b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/control new file mode 100644 index 0000000..a4900dc --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.70681456778854E-05 +$last SCF energy change = -1.1693314 +$charge from dscf + -0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/coord b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/custodian.json b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/custodian.json new file mode 100644 index 0000000..04a83aa --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.4.0.post5+g1c18dae", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/dscf.err b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/dscf.out b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/dscf.out new file mode 100644 index 0000000..6d8fbdc --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021 + Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe + + + 2023-05-11 15:50:22.337 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1316928614064 -2.3712699711 0.52447277059 0.000D+00 0.833D-09 + Exc = -0.608973085410 N = 1.9999417041 + max. resid. norm for Fia-block= 1.289D-01 for orbital 1a + max. resid. fock norm = 2.165D-01 for orbital 2a + Delta Eig. = 41.5521251148 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1630817196136 -2.4537726002 0.57558654153 0.183D+00 0.499D-09 + Exc = -0.662984557813 N = 1.9999059585 + Norm of current diis error: 0.12340 + max. resid. norm for Fia-block= 4.497D-02 for orbital 1a + max. resid. fock norm = 4.497D-02 for orbital 1a + Delta Eig. = 9.1513509742 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1689485987019 -2.4869004345 0.60284749672 0.192D-01 0.384D-09 + Exc = -0.691887404044 N = 1.9998911468 + Norm of current diis error: 0.28891E-01 + max. resid. norm for Fia-block= 1.007D-02 for orbital 1a + max. resid. fock norm = 1.007D-02 for orbital 1a + Delta Eig. = 1.9335736432 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1692919082078 -2.4949464116 0.61055016433 0.384D-15 0.346D-09 + Exc = -0.700079767547 N = 1.9998874734 + Norm of current diis error: 0.24547E-02 + max. resid. norm for Fia-block= 8.502D-04 for orbital 1a + max. resid. fock norm = 8.502D-04 for orbital 1a + Delta Eig. = 0.1626575837 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1692944001190 -2.4956045517 0.61120581247 0.111D-14 0.327D-09 + Exc = -0.700777753645 N = 1.9998871711 + Norm of current diis error: 0.20929E-03 + max. resid. norm for Fia-block= 7.287D-05 for orbital 1a + max. resid. fock norm = 7.287D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0141900082 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1693314341945 -2.4956608035 0.61122503026 0.156D-15 0.325D-09 + Exc = -0.700874639574 N = 2.0000004981 + max. resid. norm for Fia-block= 7.068D-06 for orbital 1a + max. resid. fock norm = 7.068D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16933143419 | + ------------------------------------------ + : kinetic energy = 1.10518695141 : + : potential energy = -2.27451838560 : + : virial theorem = 1.94514430989 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.38352 0.05907 0.31360 0.73879 + eV -10.4362 1.6075 8.5337 20.1038 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.463419 -1.463419 + yy 0.000000 -1.463419 -1.463419 + zz 0.977758 -2.121861 -1.144104 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.356981 + anisotropy= 0.319315 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38351961 H = -10.43611 eV + LUMO : 0.05907256 H = +1.60745 eV + HOMO-LUMO gap: 0.44259218 H = +12.04355 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2023-05-11 15:50:22.369 + diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/energy b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/energy new file mode 100644 index 0000000..f7b20f4 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169331434195 1.105186951409 -2.274518385604 +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/mos b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/mos new file mode 100644 index 0000000..703c2a3 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1693314342 a.u. +# + 1 a eigenvalue=-.38351961188457D+00 nsaos=4 +0.42127260986704D+000.16262118500688D+000.42127260986704D+000.16262118500688D+00 + 2 a eigenvalue=0.59072563631031D-01 nsaos=4 +0.27286667621177D+000.17714547644332D+01-.27286667621178D+00-.17714547644332D+01 + 3 a eigenvalue=0.31360403375723D+00 nsaos=4 +-.70416122828053D+000.73065735255738D+00-.70416122828052D+000.73065735255738D+00 + 4 a eigenvalue=0.73879451464031D+00 nsaos=4 +0.12560810882780D+01-.17807071281744D+01-.12560810882780D+010.17807071281744D+01 +$end diff --git a/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/statistics b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/statistics new file mode 100644 index 0000000..7ca6cf9 --- /dev/null +++ b/tests/testfiles/flows/dscf_flow_maker_001/job_2023-05-11-13-50-22-323205-41682/statistics @@ -0,0 +1,173 @@ +Thu 11 May 15:50:22 CEST 2023 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.539384311083 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1316928614064 + one-electron energy : -2.3712699710513 + two-electron energy : 0.52447277058682 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.539880D-01 + + weight factors dlin for linear combination of density matrices : + 1.0674170 + accerr= 2.139 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.599 + + norm of differential density matrix : 0.182655409918 + norm of simple difference density : 0.186239935446 + norm of density matrix : 0.604027076685 + RMS of optimized differential CAO density matrix =0.267929D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.003 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1630817196136 + one-electron energy : -2.4537726002024 + two-electron energy : 0.57558654153073 + energy increment : -0.3139E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.304076D-01 + + weight factors dlin for linear combination of density matrices : + 1.1042733 1.5463513 + accerr= 3.078 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of differential density matrix : 0.191707755117E-01 + norm of simple difference density : 0.103545015512 + norm of density matrix : 0.659482790618 + RMS of optimized differential CAO density matrix =0.312222D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1689485987019 + one-electron energy : -2.4869004344830 + two-electron energy : 0.60284749672299 + energy increment : -0.5867E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.894009D-02 + + weight factors dlin for linear combination of density matrices : + 1.1148479 1.7030660 1.4087345 + accerr= 3.706 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of differential density matrix : 0.383664260289E-15 + norm of simple difference density : 0.302210186056E-01 + norm of density matrix : 0.677566281346 + RMS of optimized differential CAO density matrix =0.588249D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1692919082078 + one-electron energy : -2.4949464115994 + two-electron energy : 0.61055016433345 + energy increment : -0.3433E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.769291D-03 + + weight factors dlin for linear combination of density matrices : + 1.1157518 1.7164606 1.4461440 1.5192113 + accerr= 4.145 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.392 + + norm of differential density matrix : 0.111451969052E-14 + norm of simple difference density : 0.259574573911E-02 + norm of density matrix : 0.679153914249 + RMS of optimized differential CAO density matrix =0.162221D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1692944001190 + one-electron energy : -2.4956045516507 + two-electron energy : 0.61120581247356 + energy increment : -0.2492E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.660435D-04 + + weight factors dlin for linear combination of density matrices : + 1.1158294 1.7176098 1.4493718 1.3704976 0.88407853 + accerr= 4.195 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.390 + + norm of differential density matrix : 0.155878581060E-15 + norm of simple difference density : 0.222809238623E-03 + norm of density matrix : 0.679290435603 + RMS of optimized differential CAO density matrix =0.253038D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1693314341945 + one-electron energy : -2.4956608035160 + two-electron energy : 0.61122503026332 + energy increment : -0.1814E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/dscf_maker/001_normal/create_and_run_flow.py b/tests/testfiles/flows/dscf_maker/001_normal/create_and_run_flow.py new file mode 100644 index 0000000..61ce245 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/create_and_run_flow.py @@ -0,0 +1,20 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for dscf_maker test "001_normal".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import DscfMaker + +dscf_maker = DscfMaker() + +ms = Molecule.from_file("h2.xyz") + +f = dscf_maker.make(ms) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/dscf_maker/001_normal/h2.xyz b/tests/testfiles/flows/dscf_maker/001_normal/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/basis b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/control b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/coord b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/mos b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/mos new file mode 100644 index 0000000..5bf5fb6 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-598532-69968/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/basis b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/control b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/control new file mode 100644 index 0000000..9f2da9f --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.70681456796201E-05 +$last SCF energy change = -1.1693314 +$charge from dscf + 0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/coord b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/custodian.json b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/dscf.err b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/dscf.out b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/dscf.out new file mode 100644 index 0000000..7508ac1 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 11:14:52.652 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1316928614064 -2.3712699711 0.52447277059 0.000D+00 0.833D-09 + Exc = -0.608973085410 N = 1.9999417041 + max. resid. norm for Fia-block= 1.289D-01 for orbital 1a + max. resid. fock norm = 2.165D-01 for orbital 2a + Delta Eig. = 41.5521251148 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1630817196136 -2.4537726002 0.57558654153 0.183D+00 0.499D-09 + Exc = -0.662984557813 N = 1.9999059585 + Norm of current diis error: 0.12340 + max. resid. norm for Fia-block= 4.497D-02 for orbital 1a + max. resid. fock norm = 4.497D-02 for orbital 1a + Delta Eig. = 9.1513509742 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1689485987019 -2.4869004345 0.60284749672 0.192D-01 0.384D-09 + Exc = -0.691887404044 N = 1.9998911468 + Norm of current diis error: 0.28891E-01 + max. resid. norm for Fia-block= 1.007D-02 for orbital 1a + max. resid. fock norm = 1.007D-02 for orbital 1a + Delta Eig. = 1.9335736432 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1692919082078 -2.4949464116 0.61055016433 0.141D-14 0.346D-09 + Exc = -0.700079767547 N = 1.9998874734 + Norm of current diis error: 0.24547E-02 + max. resid. norm for Fia-block= 8.502D-04 for orbital 1a + max. resid. fock norm = 8.502D-04 for orbital 1a + Delta Eig. = 0.1626575837 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1692944001190 -2.4956045517 0.61120581247 0.166D-14 0.327D-09 + Exc = -0.700777753645 N = 1.9998871711 + Norm of current diis error: 0.20929E-03 + max. resid. norm for Fia-block= 7.287D-05 for orbital 1a + max. resid. fock norm = 7.287D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0141900082 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1693314341945 -2.4956608035 0.61122503026 0.149D-15 0.313D-09 + Exc = -0.700874639574 N = 2.0000004981 + max. resid. norm for Fia-block= 7.068D-06 for orbital 1a + max. resid. fock norm = 7.068D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16933143419 | + ------------------------------------------ + : kinetic energy = 1.10518695141 : + : potential energy = -2.27451838560 : + : virial theorem = 1.94514430989 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.38352 0.05907 0.31360 0.73879 + eV -10.4362 1.6075 8.5337 20.1038 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.463419 -1.463419 + yy 0.000000 -1.463419 -1.463419 + zz 0.977758 -2.121861 -1.144104 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.356981 + anisotropy= 0.319315 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38351961 H = -10.43611 eV + LUMO : 0.05907256 H = +1.60745 eV + HOMO-LUMO gap: 0.44259218 H = +12.04355 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 11:14:52.671 + diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/energy b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/energy new file mode 100644 index 0000000..f7b20f4 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169331434195 1.105186951409 -2.274518385604 +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/mos b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/mos new file mode 100644 index 0000000..ecbc4e0 --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1693314342 a.u. +# + 1 a eigenvalue=-.38351961188457D+00 nsaos=4 +0.42127260986704D+000.16262118500688D+000.42127260986704D+000.16262118500688D+00 + 2 a eigenvalue=0.59072563631028D-01 nsaos=4 +0.27286667621178D+000.17714547644332D+01-.27286667621178D+00-.17714547644332D+01 + 3 a eigenvalue=0.31360403375723D+00 nsaos=4 +-.70416122828053D+000.73065735255738D+00-.70416122828053D+000.73065735255738D+00 + 4 a eigenvalue=0.73879451464031D+00 nsaos=4 +0.12560810882780D+01-.17807071281744D+01-.12560810882780D+010.17807071281744D+01 +$end diff --git a/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/statistics b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/statistics new file mode 100644 index 0000000..6f404aa --- /dev/null +++ b/tests/testfiles/flows/dscf_maker/001_normal/job_2021-12-20-10-14-52-639943-78313/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 11:14:52 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.539384311083 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1316928614064 + one-electron energy : -2.3712699710513 + two-electron energy : 0.52447277058682 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.539880D-01 + + weight factors dlin for linear combination of density matrices : + 1.0674170 + accerr= 2.139 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.599 + + norm of differential density matrix : 0.182655409918 + norm of simple difference density : 0.186239935446 + norm of density matrix : 0.604027076685 + RMS of optimized differential CAO density matrix =0.267929D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1630817196136 + one-electron energy : -2.4537726002024 + two-electron energy : 0.57558654153073 + energy increment : -0.3139E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.304076D-01 + + weight factors dlin for linear combination of density matrices : + 1.1042733 1.5463513 + accerr= 3.078 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of differential density matrix : 0.191707755117E-01 + norm of simple difference density : 0.103545015512 + norm of density matrix : 0.659482790618 + RMS of optimized differential CAO density matrix =0.312222D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1689485987019 + one-electron energy : -2.4869004344830 + two-electron energy : 0.60284749672300 + energy increment : -0.5867E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.894009D-02 + + weight factors dlin for linear combination of density matrices : + 1.1148479 1.7030660 1.4087345 + accerr= 3.706 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of differential density matrix : 0.140549634415E-14 + norm of simple difference density : 0.302210186056E-01 + norm of density matrix : 0.677566281346 + RMS of optimized differential CAO density matrix =0.189569D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1692919082078 + one-electron energy : -2.4949464115994 + two-electron energy : 0.61055016433345 + energy increment : -0.3433E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.769291D-03 + + weight factors dlin for linear combination of density matrices : + 1.1157518 1.7164606 1.4461440 1.5057760 + accerr= 4.138 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.393 + + norm of differential density matrix : 0.165733261665E-14 + norm of simple difference density : 0.259574573913E-02 + norm of density matrix : 0.679153914249 + RMS of optimized differential CAO density matrix =0.270939D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1692944001190 + one-electron energy : -2.4956045516507 + two-electron energy : 0.61120581247356 + energy increment : -0.2492E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.660435D-04 + + weight factors dlin for linear combination of density matrices : + 1.1158294 1.7176098 1.4493718 2.0130497 0.82060969 + accerr= 4.553 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.376 + + norm of differential density matrix : 0.148574779601E-15 + norm of simple difference density : 0.222809238010E-03 + norm of density matrix : 0.679290435603 + RMS of optimized differential CAO density matrix =0.242956D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1693314341945 + one-electron energy : -2.4956608035160 + two-electron energy : 0.61122503026332 + energy increment : -0.1814E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/jobex_maker/001_default/create_and_run_flow.py b/tests/testfiles/flows/jobex_maker/001_default/create_and_run_flow.py new file mode 100644 index 0000000..c918f15 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/create_and_run_flow.py @@ -0,0 +1,20 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for jobex_maker test "001_default".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import JobexMaker + +jbx_maker = JobexMaker() + +ms = Molecule.from_file("h2.xyz") + +f = jbx_maker.make(ms) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/jobex_maker/001_default/h2.xyz b/tests/testfiles/flows/jobex_maker/001_default/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/basis b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/control b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/coord b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/mos b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/mos new file mode 100644 index 0000000..5bf5fb6 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-924588-80183/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/GEO_OPT_CONVERGED b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/GEO_OPT_CONVERGED new file mode 100644 index 0000000..87873f3 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + + energy change : actual value = -0.2000E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2514E-05 threshold = 0.1000E-02 + +Job ended at Fri 17 Dec 13:58:30 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/JobexMaker/001_normal/run/job_2021-12-17-12-58-29-967033-51736 + +job.start file had been created with details about the job type: + +Fri 17 Dec 13:58:30 CET 2021 +jobex WAS CALLED AS: jobex -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/dscf +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/grad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/basis b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/control b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/control new file mode 100644 index 0000000..e6b8df9 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$last SCF energy change = 0.24630076E-10 +$charge from dscf + 0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.15775003028851E-06 +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/converged b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/converged new file mode 100644 index 0000000..1ea3497 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -1.1699386865 +$convinfo + energy change : actual value = -0.2000E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2514E-05 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/coord b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/coord new file mode 100644 index 0000000..b793b7d --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.72785014166750 h + 0.00000000000000 0.00000000000000 0.72785014166750 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/custodian.json b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/custodian.json new file mode 100644 index 0000000..398d8b1 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/custodian.json @@ -0,0 +1,22 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/energy b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/energy new file mode 100644 index 0000000..46e3dd2 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/energy @@ -0,0 +1,8 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169331434195 1.105186951409 -2.274518385604 + 2 -1.169785768550 1.069628199682 -2.239413968232 + 3 -1.169937342522 1.080333639058 -2.250270981579 + 4 -1.169938684547 1.081551944987 -2.251490629534 + 5 -1.169938686496 1.081522966476 -2.251461652972 + 6 -1.169938686471 1.081525487040 -2.251464173512 +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/gradient b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/gradient new file mode 100644 index 0000000..23c2eed --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/gradient @@ -0,0 +1,27 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -1.1693314342 |dE/dxyz| = 0.030936 + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h + 0.00000000000000D+00 0.00000000000000D+00 0.21875363883189D-01 + 0.00000000000000D+00 0.00000000000000D+00 -.21875363883189D-01 + cycle = 2 SCF energy = -1.1697857685 |dE/dxyz| = 0.014106 + 0.00000000000000 0.00000000000000 -0.74294939387791 h + 0.00000000000000 0.00000000000000 0.74294939387791 h + 0.00000000000000D+00 0.00000000000000D+00 -.99741004160837D-02 + 0.00000000000000D+00 0.00000000000000D+00 0.99741004160842D-02 + cycle = 3 SCF energy = -1.1699373425 |dE/dxyz| = 0.001343 + 0.00000000000000 0.00000000000000 -0.72924824814063 h + 0.00000000000000 0.00000000000000 0.72924824814063 h + 0.00000000000000D+00 0.00000000000000D+00 -.94956057184001D-03 + 0.00000000000000D+00 0.00000000000000D+00 0.94956057184001D-03 + cycle = 4 SCF energy = -1.1699386845 |dE/dxyz| = 0.000045 + 0.00000000000000 0.00000000000000 -0.72780661587952 h + 0.00000000000000 0.00000000000000 0.72780661587952 h + 0.00000000000000D+00 0.00000000000000D+00 0.31964600458185D-04 + 0.00000000000000D+00 0.00000000000000D+00 -.31964600458104D-04 + cycle = 5 SCF energy = -1.1699386865 |dE/dxyz| = 0.000004 + 0.00000000000000 0.00000000000000 -0.72785356444542 h + 0.00000000000000 0.00000000000000 0.72785356444542 h + 0.00000000000000D+00 0.00000000000000D+00 -.25136300512515D-05 + 0.00000000000000D+00 0.00000000000000D+00 0.25136300512226D-05 +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/hessapprox b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/hessapprox new file mode 100644 index 0000000..d1219d1 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/hessapprox @@ -0,0 +1,8 @@ +$hessapprox + 0.497428112686D-96 0.000000000000D+00 0.497428112686D-96 0.000000000000D+00 + 0.000000000000D+00 0.367191519578D+00 0.187267054188D-95 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.187267054188D-95 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 -0.367191519578D+00 0.000000000000D+00 0.000000000000D+00 + 0.367191519578D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/job.last b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/job.last new file mode 100644 index 0000000..b97eed8 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/job.last @@ -0,0 +1,616 @@ + +OPTIMIZATION CYCLE 5 +Fri 17 Dec 13:58:30 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + grad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-17 13:58:30.492 + + + + g r a d - program + + reinhart ahlrichs, hans horn & ansgar schaefer + density functional version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + + + References: + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72785356 h 1.000 0 + 0.00000000 0.00000000 0.72785356 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + ************************************************************************* + dscf + ************************************************************************* + + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + WARNING : cannot change filename for statistics + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + number of off-diagonal lagrangians expected : 0 + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + grad preliminaries : cpu elapsed 0.010 s + wall 0.010 s + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + : input of entry tasksize + from data group '$pardft' failed ! + + Default values taken + + : input of entry memdiv + from data group '$pardft' failed ! + + Default values taken + + + + and now featuring + the super-duper gradient ..... wow ..... + + + ------------------------------------------------------------------------------ + + SCF ENERGY GRADIENT with respect to NUCLEAR COORDINATES + + ------------------------------------------------------------------------------ + + + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-10 + + cpu time for 1e-part of gradient : 0.00 sec + + + ----------------------------------------------- + TWO ELECTRON CONTRIBUTIONS TO ENERGY GRADIENT + ----------------------------------------------- + + biggest 1-particle AO density matrix element is expected to be 0.3497017716 + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 0.897141357 + biggest cartesian 1st derivative AO integral is expected to be 0.662708715 + + 2e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-06 + outer boundary for 2e-integral derivative neglection is 0.136287E-06 + + cpu time for 2e-part of gradient : 0.00 min + + Overall gridpoints after grid construction = 7420 + + Integrated ground state density : 2.000000536784754 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.2513630D-05 0.2513630D-05 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,-.288D-16) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + exx = 0.000000 eyy = 0.000000 ezz = 0.000004 + eyz = 0.000000 exz = 0.000000 exy = 0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.25136301E-05 (atom 1 h ) + gradient norm : 0.35548097E-05 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** grad : all done **** + + + 2021-12-17 13:58:30.503 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-17 13:58:30.523 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72785356 h 1.000 0 + 0.00000000 0.00000000 0.72785356 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 h 0.00000000000000 0.00000000000000 -0.72785356444542 + 2 h 0.00000000000000 0.00000000000000 0.72785356444542 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 h 0.00000000000000 0.00000000000000 -0.00000251363005 + 2 h 0.00000000000000 0.00000000000000 0.00000251363005 + ************************************************************************* + + norm of actual CARTESIAN gradient: 3.55481E-06 + + ENERGY = -1.1699386865 a.u.; # of cycle = 5 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 5 + FIRST criterion done: 735272990048003. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000005 + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000000 0.0000010 + RMS of displacement yes 0.0000020 0.0005000 + RMS of gradient yes 0.0000015 0.0005000 + MAX displacement yes 0.0000034 0.0010000 + MAX gradient yes 0.0000025 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-17 13:58:30.527 + +fine, there is no data group "$actual step" +next step = dscf + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-17 13:58:30.545 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72785014 h 1.000 0 + 0.00000000 0.00000000 0.72785014 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.686954595976 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1700 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1698977406775 -2.4571925276 0.60034019090 0.000D+00 0.833D-09 + Exc = -0.691754638885 N = 1.9998713945 + max. resid. norm for Fia-block= 6.986D-07 for orbital 1a + max. resid. fock norm = 2.510D-06 for orbital 2a + Delta Eig. = 0.0000563647 eV + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1698977406787 -2.4571929743 0.60034063762 0.146D-05 0.528D-09 + Exc = -0.691755121106 N = 1.9998713944 + Norm of current diis error: 0.94665E-07 + max. resid. norm for Fia-block= 3.445D-08 for orbital 1a + max. resid. fock norm = 6.840D-07 for orbital 2a + Delta Eig. = 0.0000209154 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.350 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1699386864714 -2.4571929963 0.60029971386 0.905D-13 0.450D-09 + Exc = -0.691796090681 N = 2.0000005368 + max. resid. norm for Fia-block= 8.063D-09 for orbital 1a + max. resid. fock norm = 1.578D-07 for orbital 2a + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16993868647 | + ------------------------------------------ + : kinetic energy = 1.08152548704 : + : potential energy = -2.25146417351 : + : virial theorem = 1.92442920261 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.37844 0.05076 0.31904 0.71158 + eV -10.2980 1.3813 8.6816 19.3633 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.495480 -1.495480 + yy 0.000000 -1.495480 -1.495480 + zz 1.059532 -2.214254 -1.154723 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.381894 + anisotropy= 0.340757 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37844182 H = -10.29793 eV + LUMO : 0.05076260 H = +1.38132 eV + HOMO-LUMO gap: 0.42920442 H = +11.67925 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-17 13:58:30.563 + +fine, there is no data group "$actual step" +next step = grad + energy change : actual value = -0.2000E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2514E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/job.start b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/job.start new file mode 100644 index 0000000..f548d65 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/job.start @@ -0,0 +1,13 @@ + +Fri 17 Dec 13:58:30 CET 2021 +jobex WAS CALLED AS: jobex -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/dscf +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/grad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/jobex.out b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/jobex.out new file mode 100644 index 0000000..849b12e --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/jobex.out @@ -0,0 +1,5 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/mos b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/mos new file mode 100644 index 0000000..94f11fc --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1699386865 a.u. +# + 1 a eigenvalue=-.37844182176117D+00 nsaos=4 +0.41815204081024D+000.16929507063747D+000.41815204081024D+000.16929507063747D+00 + 2 a eigenvalue=0.50762597303689D-01 nsaos=4 +0.28203347786306D+000.16805780457482D+01-.28203347786306D+00-.16805780457482D+01 + 3 a eigenvalue=0.31904049743928D+00 nsaos=4 +-.71664100043752D+000.73348047692673D+00-.71664100043751D+000.73348047692673D+00 + 4 a eigenvalue=0.71158185938026D+00 nsaos=4 +0.12221670649265D+01-.17499412995563D+01-.12221670649265D+010.17499412995563D+01 +$end diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/statistics b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/statistics new file mode 100644 index 0000000..fb3d76c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/statistics @@ -0,0 +1,87 @@ +Fri 17 Dec 13:58:30 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.675953249420 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1698977406775 + one-electron energy : -2.4571925275540 + two-electron energy : 0.60034019090084 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.539118D-06 + + weight factors dlin for linear combination of density matrices : + 1.0000016 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of differential density matrix : 0.145666804959E-05 + norm of simple difference density : 0.182330793475E-05 + norm of density matrix : 0.675954346092 + RMS of optimized differential CAO density matrix =0.235102D-06 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1698977406787 + one-electron energy : -2.4571929742735 + two-electron energy : 0.60034063761923 + energy increment : -0.1138E-11 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.265886D-07 + + weight factors dlin for linear combination of density matrices : + 1.0000017 1.0493186 + accerr= 2.443 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.540 + + norm of differential density matrix : 0.904950559362E-13 + norm of simple difference density : 0.902177312951E-07 + norm of density matrix : 0.675954400179 + RMS of optimized differential CAO density matrix =0.140792D-13 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1699386864714 + one-electron energy : -2.4571929963051 + two-electron energy : 0.60029971385805 + energy increment : -0.1377E-13 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/time.stat b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/time.stat new file mode 100644 index 0000000..a854760 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/001_default/job_2021-12-17-12-58-29-967033-51736/time.stat @@ -0,0 +1,117 @@ +scf_energy + dscf ended normally + +real 0m0.029s +user 0m0.020s +sys 0m0.009s + +gradient + grad ended normally + +real 0m0.020s +user 0m0.016s +sys 0m0.004s + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.007s +sys 0m0.005s + +scf_energy + dscf ended normally + +real 0m0.030s +user 0m0.017s +sys 0m0.012s + + +gradient + grad ended normally + +real 0m0.018s +user 0m0.012s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.010s +user 0m0.008s +sys 0m0.002s + +scf_energy + dscf ended normally + +real 0m0.025s +user 0m0.015s +sys 0m0.009s + + +gradient + grad ended normally + +real 0m0.018s +user 0m0.012s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.011s +user 0m0.006s +sys 0m0.004s + +scf_energy + dscf ended normally + +real 0m0.026s +user 0m0.017s +sys 0m0.008s + + +gradient + grad ended normally + +real 0m0.018s +user 0m0.013s +sys 0m0.004s + +statpt + statpt ended normally + +real 0m0.011s +user 0m0.007s +sys 0m0.004s + +scf_energy + dscf ended normally + +real 0m0.027s +user 0m0.015s +sys 0m0.012s + + +gradient + grad ended normally + +real 0m0.018s +user 0m0.014s +sys 0m0.004s + +statpt + statpt ended normally + +real 0m0.011s +user 0m0.006s +sys 0m0.004s + +scf_energy + dscf ended normally + +real 0m0.026s +user 0m0.017s +sys 0m0.008s + + diff --git a/tests/testfiles/flows/jobex_maker/002_database/create_and_run_flow.py b/tests/testfiles/flows/jobex_maker/002_database/create_and_run_flow.py new file mode 100644 index 0000000..64d6c51 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/create_and_run_flow.py @@ -0,0 +1,26 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for jobex_maker test "002_database".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import JobexMaker + +# One should put a proper dbfile.yaml here in order to run this flow +jbx_maker = JobexMaker( + define_template="ridft", + db_file="dbfile.yaml", + max_cycles=30, + jobex_options=["-time"], +) + +ms = Molecule.from_file("h2.xyz") + +f = jbx_maker.make(ms) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/jobex_maker/002_database/h2.xyz b/tests/testfiles/flows/jobex_maker/002_database/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/auxbasis b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/basis b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/control b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/coord b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/mos b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/mos new file mode 100644 index 0000000..c6ddead --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-367327-70105/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/GEO_OPT_CONVERGED b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/GEO_OPT_CONVERGED new file mode 100644 index 0000000..347124c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + + energy change : actual value = -0.2500E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1764E-05 threshold = 0.1000E-02 + +Job ended at Fri 17 Dec 17:21:00 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/JobexMaker/002_database/run/job_2021-12-17-16-20-59-414372-11382 + +job.start file had been created with details about the job type: + +Fri 17 Dec 17:20:59 CET 2021 +jobex WAS CALLED AS: jobex -ri -c 30 -time +AN OPTIMIZATION WITH MAX. 30 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/auxbasis b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/basis b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/control b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/control new file mode 100644 index 0000000..2a0f543 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/control @@ -0,0 +1,77 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = 0.14813262E-10 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000062 a.u. + | dipole | = 0.0000000000 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.12680201158533E-06 +$subenergy Etot E1 Ej Ex Ec En +-1.169958823918 -2.457367294649 1.292272086944 -.6440849276914 -.4780945411752E-010.6870307655959 +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/converged b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/converged new file mode 100644 index 0000000..6681262 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 30 + previous value -1.1699588239 +$convinfo + energy change : actual value = -0.2500E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1764E-05 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/coord b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/coord new file mode 100644 index 0000000..3eed639 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.72776944649093 h + 0.00000000000000 0.00000000000000 0.72776944649093 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/custodian.json b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/custodian.json new file mode 100644 index 0000000..f726402 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/custodian.json @@ -0,0 +1,25 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-c", + "30", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/energy b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/energy new file mode 100644 index 0000000..8175101 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/energy @@ -0,0 +1,8 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169348291103 1.105547242681 -2.274895533784 + 2 -1.169809705421 1.069994763226 -2.239804468648 + 3 -1.169957514653 1.080641322129 -2.250598836782 + 4 -1.169958821376 1.081865547794 -2.251824369170 + 5 -1.169958823933 1.081831560187 -2.251790384120 + 6 -1.169958823918 1.081833273282 -2.251792097200 +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/gradient b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/gradient new file mode 100644 index 0000000..773e38b --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/gradient @@ -0,0 +1,27 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -1.1693482911 |dE/dxyz| = 0.030759 + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h + 0.00000000000000D+00 0.00000000000000D+00 0.21750045727602D-01 + 0.00000000000000D+00 0.00000000000000D+00 -.21750045727602D-01 + cycle = 2 SCF energy = -1.1698097054 |dE/dxyz| = 0.013912 + 0.00000000000000 0.00000000000000 -0.74269875756673 h + 0.00000000000000 0.00000000000000 0.74269875756673 h + 0.00000000000000D+00 0.00000000000000D+00 -.98375661968699D-02 + 0.00000000000000D+00 0.00000000000000D+00 0.98375661968702D-02 + cycle = 3 SCF energy = -1.1699575147 |dE/dxyz| = 0.001331 + 0.00000000000000 0.00000000000000 -0.72915119878692 h + 0.00000000000000 0.00000000000000 0.72915119878692 h + 0.00000000000000D+00 0.00000000000000D+00 -.94116175449503D-03 + 0.00000000000000D+00 0.00000000000000D+00 0.94116175449580D-03 + cycle = 4 SCF energy = -1.1699588214 |dE/dxyz| = 0.000052 + 0.00000000000000 0.00000000000000 -0.72771798559694 h + 0.00000000000000 0.00000000000000 0.72771798559694 h + 0.00000000000000D+00 0.00000000000000D+00 0.36797430692565D-04 + 0.00000000000000D+00 0.00000000000000D+00 -.36797430693052D-04 + cycle = 5 SCF energy = -1.1699588239 |dE/dxyz| = 0.000002 + 0.00000000000000 0.00000000000000 -0.72777191275855 h + 0.00000000000000 0.00000000000000 0.72777191275855 h + 0.00000000000000D+00 0.00000000000000D+00 -.17635199216803D-05 + 0.00000000000000D+00 0.00000000000000D+00 0.17635199217120D-05 +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/hessapprox b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/hessapprox new file mode 100644 index 0000000..fc1085c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/hessapprox @@ -0,0 +1,8 @@ +$hessapprox + 0.497428112686D-96 0.000000000000D+00 0.497428112686D-96 0.000000000000D+00 + 0.000000000000D+00 0.357528094045D+00 0.187267054188D-95 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.187267054188D-95 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 -0.357528094045D+00 0.000000000000D+00 0.000000000000D+00 + 0.357528094045D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/job.last b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/job.last new file mode 100644 index 0000000..f85552e --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/job.last @@ -0,0 +1,742 @@ + +OPTIMIZATION CYCLE 5 +Fri 17 Dec 17:21:00 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-17 17:21:00.335 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 0.897141357 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 10 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 0.687028437392 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 3.552713678800501E-014 + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.167379E-11 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 0.897141357 + biggest cartesian 1st derivative AO integral is expected to be 0.662708715 + Overall gridpoints after grid construction = 7420 + + Integrated ground state density : 2.000000536557297 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.1763520D-05 0.1763520D-05 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.317D-16) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + exx = 0.000000 eyy = 0.000000 ezz = 0.000003 + eyz = 0.000000 exz = 0.000000 exy = 0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.17635199E-05 (atom 2 h ) + gradient norm : 0.24939938E-05 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-17 17:21:00.347 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-17 17:21:00.368 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72777191 h 1.000 0 + 0.00000000 0.00000000 0.72777191 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 h 0.00000000000000 0.00000000000000 -0.72777191275855 + 2 h 0.00000000000000 0.00000000000000 0.72777191275855 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 h 0.00000000000000 0.00000000000000 -0.00000176351992 + 2 h 0.00000000000000 0.00000000000000 0.00000176351992 + ************************************************************************* + + norm of actual CARTESIAN gradient: 2.49399E-06 + + ENERGY = -1.1699588239 a.u.; # of cycle = 5 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 5 + FIRST criterion done: 849071600604303. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000003 + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000000 0.0000010 + RMS of displacement yes 0.0000014 0.0005000 + RMS of gradient yes 0.0000010 0.0005000 + MAX displacement yes 0.0000025 0.0010000 + MAX gradient yes 0.0000018 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-17 17:21:00.372 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-17 17:21:00.390 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.72776945 h 1.000 0 + 0.00000000 0.00000000 0.72776945 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.687030765596 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1700 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1699178769689 -2.4573669859 0.60041834337 0.000D+00 0.833D-09 + Exc =-0.691853101395 Coul = 1.29227144477 + N = 1.9998713945 + current damping = 0.300 + + max. resid. norm for Fia-block= 4.583D-07 for orbital 1a + max. resid. fock norm = 2.052D-06 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1699178769741 -2.4573672790 0.60041863640 0.956D-06 0.528D-09 + Exc =-0.691853417926 Coul = 1.29227205432 + N = 1.9998713944 + current damping = 0.300 + + Norm of current diis error: 0.67107E-07 + max. resid. norm for Fia-block= 2.453D-08 for orbital 1a + max. resid. fock norm = 5.462D-07 for orbital 4a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1699588239182 -2.4573672946 0.60037770514 0.441D-12 0.449D-09 + Exc =-0.691894381809 Coul = 1.29227208694 + N = 2.0000005366 + current damping = 0.350 + + Norm of current diis error: 0.13394E-07 + max. resid. norm for Fia-block= 4.818D-09 for orbital 1a + max. resid. fock norm = 1.268D-07 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16995882392 | + ------------------------------------------ + : kinetic energy = 1.08183327328 : + : potential energy = -2.25179209720 : + : virial theorem = 1.92467636567 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.37842 0.05081 0.31869 0.71160 + eV -10.2973 1.3825 8.6721 19.3636 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.494963 -1.494963 + yy 0.000000 -1.494963 -1.494963 + zz 1.059297 -2.213576 -1.154279 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.381402 + anisotropy= 0.340684 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37841556 H = -10.29722 eV + LUMO : 0.05080621 H = +1.38251 eV + HOMO-LUMO gap: 0.42922178 H = +11.67973 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-17 17:21:00.411 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.2500E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1764E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/job.start b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/job.start new file mode 100644 index 0000000..511469f --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/job.start @@ -0,0 +1,13 @@ + +Fri 17 Dec 17:20:59 CET 2021 +jobex WAS CALLED AS: jobex -ri -c 30 -time +AN OPTIMIZATION WITH MAX. 30 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/jobex.out b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/jobex.out new file mode 100644 index 0000000..849b12e --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/jobex.out @@ -0,0 +1,5 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/mos b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/mos new file mode 100644 index 0000000..a0ee800 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1699588239 a.u. +# + 1 a eigenvalue=-.37841556424881D+00 nsaos=4 +0.41824448573305D+000.16919073653810D+000.41824448573292D+000.16919073653768D+00 + 2 a eigenvalue=0.50806212688251D-01 nsaos=4 +0.28197786609503D+000.16808677622072D+01-.28197786609527D+00-.16808677622072D+01 + 3 a eigenvalue=0.31869038225312D+00 nsaos=4 +-.71655708183558D+000.73349229120030D+00-.71655708183779D+000.73349229120379D+00 + 4 a eigenvalue=0.71159527549255D+00 nsaos=4 +0.12222653290943D+01-.17499830366545D+01-.12222653290930D+010.17499830366531D+01 +$end diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/statistics b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/statistics new file mode 100644 index 0000000..5ac06f8 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/statistics @@ -0,0 +1,46 @@ +Fri 17 Dec 17:21:00 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.676128836667 + total energy : -1.1699178769689 + one-electron energy : -2.4573669859361 + two-electron energy : 0.60041834337127 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000011 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.956012746585E-06 + norm of simple difference density : 0.119697235276E-05 + norm of density matrix : 0.676129556896 + total energy : -1.1699178769741 + one-electron energy : -2.4573672789682 + two-electron energy : 0.60041863639819 + energy increment : -0.5197E-11 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000011 1.0535136 + accerr= 2.446 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.539 + + norm of difference density matrix : 0.440680370600E-12 + norm of simple difference density : 0.638521598099E-07 + norm of density matrix : 0.676129595438 + total energy : -1.1699588239182 + one-electron energy : -2.4573672946494 + two-electron energy : 0.60037770513528 + energy increment : -0.2551E-12 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/time.stat b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/time.stat new file mode 100644 index 0000000..36bb998 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/002_database/job_2021-12-17-16-20-59-414372-11382/time.stat @@ -0,0 +1,117 @@ +scf_energy + ridft ended normally + +real 0m0.045s +user 0m0.029s +sys 0m0.015s + +gradient + rdgrad ended normally + +real 0m0.254s +user 0m0.028s +sys 0m0.025s + +statpt + statpt ended normally + +real 0m0.012s +user 0m0.010s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.032s +user 0m0.021s +sys 0m0.010s + + +gradient + rdgrad ended normally + +real 0m0.021s +user 0m0.015s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.011s +user 0m0.008s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.028s +user 0m0.018s +sys 0m0.010s + + +gradient + rdgrad ended normally + +real 0m0.020s +user 0m0.016s +sys 0m0.004s + +statpt + statpt ended normally + +real 0m0.012s +user 0m0.007s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.032s +user 0m0.020s +sys 0m0.011s + + +gradient + rdgrad ended normally + +real 0m0.020s +user 0m0.011s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.011s +user 0m0.008s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.028s +user 0m0.019s +sys 0m0.009s + + +gradient + rdgrad ended normally + +real 0m0.020s +user 0m0.012s +sys 0m0.007s + +statpt + statpt ended normally + +real 0m0.012s +user 0m0.009s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.028s +user 0m0.015s +sys 0m0.012s + + diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/MnH2.xyz b/tests/testfiles/flows/jobex_maker/003_rimp2/MnH2.xyz new file mode 100644 index 0000000..956d3c3 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/MnH2.xyz @@ -0,0 +1,5 @@ +3 + +Mn 0.000000 0.000000 0.015197 +H 0.000000 1.668534 -0.189960 +H 0.000000 -1.668534 -0.189960 \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/create_and_run_flow.py b/tests/testfiles/flows/jobex_maker/003_rimp2/create_and_run_flow.py new file mode 100644 index 0000000..aa2098a --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/create_and_run_flow.py @@ -0,0 +1,20 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for jobex_maker test "001_default".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import JobexMaker + +jbx_maker = JobexMaker.rimp2() + +ms = Molecule.from_file("MnH2.xyz") + +f = jbx_maker.make(ms, unpaired_electrons=4, charge=1) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/alpha b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/alpha new file mode 100644 index 0000000..40f3172 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/alpha @@ -0,0 +1,124 @@ +$uhfmo_alpha expanded format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.24052815365071D+03 nsaos=28 +-.99551382631351D+00-.14466242163122D-010.30945025027267D-02-.19113886252505D-02 +0.45710879056250D-030.28021644079678D-32-.67772006373817D-17-.50803707558432D-05 +-.76407415039423D-320.15216073504023D-160.15424983662544D-040.11555026512659D-34 +0.14242056094182D-170.21393000340728D-040.58224109240843D-04-.27569358740691D-20 +-.25489879456329D-17-.12095539917576D-170.10399146072874D-030.78775074532177D-04 +-.10399454605776D-20-.10543804536118D-17-.45625659808882D-180.14069661479453D-03 +0.54698901136702D-030.43385151242357D-030.54698901136702D-030.43385151242357D-03 + 2 a eigenvalue=-.29100126241798D+02 nsaos=28 +-.33353519548798D+000.10449164161618D+010.13496680464982D-010.84921986664636D-03 +0.25122175084962D-020.38577088600350D-230.23578194098822D-150.38534729396656D-04 +-.10518924625972D-220.14383908645285D-16-.13597734287241D-030.15907677661265D-25 +-.61525682326865D-170.67486698455998D-04-.52841034043216D-03-.10365048138316D-16 +-.54006821737193D-17-.10108690346973D-15-.94376992421422D-03-.23619028008613D-04 +-.39098061226213D-17-.15041511366210D-17-.38131052439762D-16-.42184882785405D-04 +-.26172051394434D-02-.23146315887865D-02-.26172051394433D-02-.23146315887865D-02 + 3 a eigenvalue=-.24807949927177D+02 nsaos=28 +0.52434899861942D-16-.19401405277981D-150.46037407877166D-150.41496203541697D-14 +0.23120429123110D-140.18905514086554D-160.99369303116004D+000.59447303543298D-10 +-.51550203736708D-160.17690791389459D-010.10305540814356D-110.77958921997726D-19 +-.46525775251461D-02-.13301257557175D-120.14172025670007D-14-.10667263332273D-15 +-.81193368491616D-040.40678187453740D-160.24909181202434D-14-.18980101624293D-14 +-.40238049000425D-160.18126691272925D-030.15344243870497D-16-.34051474814539D-14 +-.22888328007923D-030.15438082307063D-020.22888328008900D-03-.15438082307205D-02 + 4 a eigenvalue=-.24807929185889D+02 nsaos=28 +-.17176263102350D-050.59435754523003D-05-.69287404703537D-060.66744995226549D-04 +0.37602695513295D-04-.93587695769390D-16-.59439110349450D-100.99382869798459D+00 +0.25518823566890D-15-.10579848451753D-110.17228979647574D-01-.38591893566236D-18 +0.27829920432145D-12-.22236705864454D-020.23174263738324D-04-.54679150794228D-16 +0.47427078401882D-140.98916790067031D-170.41390509341876D-04-.31925903517921D-04 +-.20625555781523D-16-.10885702144781D-130.37312462641100D-17-.57021419223084D-04 +0.81564102527204D-04-.11855165315041D-030.81564102499815D-04-.11855165296573D-03 + 5 a eigenvalue=-.24807928657589D+02 nsaos=28 +-.59290300540404D-240.13565390167514D-23-.10262656937229D-22-.31473340769878D-22 +-.61534571253040D-220.99383084899862D+000.15352133040398D-24-.51321936783540D-24 +0.17221865199245D-01-.43516506016337D-240.14379552467737D-23-.21957281229605D-02 +0.71867706133393D-270.58518384078475D-230.28335384590986D-160.25636966566988D-16 +-.66157957963135D-23-.35983349979934D-160.29630199478191D-170.10688389279524D-16 +0.96705357767235D-17-.24955354303612D-23-.13573301366917D-160.11176496891998D-17 +-.11368271621684D-210.12816834790570D-21-.11455077721953D-210.12742889325239D-21 + 6 a eigenvalue=-.38097616664775D+01 nsaos=28 +-.12183617530520D+000.46113819976294D+00-.10830561335747D+01-.15646187988682D-01 +0.30932197714373D-020.18967763271131D-180.17193393878278D-15-.63230993155336D-04 +-.51719940361280D-180.89248047281986D-150.19647622468659D-030.78215613209686D-21 +0.40333502858723D-16-.10375444244153D-030.71947313142058D-03-.50921581660604D-16 +-.19571473361791D-14-.27683546605780D-160.12850185750711D-020.26663855691513D-04 +-.19208160839525D-16-.74086816768471D-15-.10442527479929D-160.47623112455690D-04 +0.40189711668186D-020.33787410018253D-020.40189711668189D-020.33787410018257D-02 + 7 a eigenvalue=-.24739778460508D+01 nsaos=28 +0.94246083044581D-15-.18601625016394D-140.17148986718423D-13-.11468928402666D-12 +-.59347924415043D-130.16925892237678D-12-.39183214928470D+000.16710894780393D-09 +-.46152312456665D-120.10683578652664D+01-.45566058227202D-090.69795738251542D-15 +-.16876891277037D-020.69001155272383D-120.16177168853949D-130.27180909727685D-15 +0.10220795426707D-030.40929684113621D-160.29425151747486D-130.14179721244405D-14 +0.10252927516937D-150.49637879944565D-050.15439111078783D-160.27331900810381D-14 +0.11730583284421D-020.16760333614982D-02-.11730583282722D-02-.16760333612579D-02 + 8 a eigenvalue=-.24739515395347D+01 nsaos=28 +0.20282833509603D-05-.36604864759866D-050.38808297556273D-04-.27044912980344D-03 +-.13978679432307D-030.10090335215788D-110.16703459539232D-090.39200780544561D+00 +-.27513604431140D-11-.45543163149158D-09-.10688975964591D+010.41608583210981D-14 +0.71945556525089D-120.16186408743881D-020.38560166348255D-040.89976272649627D-15 +-.40476996528962D-13-.69724445043190D-160.68870577443257D-040.35631091550038D-05 +0.33940004619535D-15-.94977559000766D-15-.26300800390737D-160.63639088791760D-05 +0.20044005054461D-030.28279238707896D-030.20044005154256D-030.28279238850607D-03 + 9 a eigenvalue=-.24739509855200D+01 nsaos=28 +0.23892632596373D-16-.79033958483729D-160.28925688308161D-150.26992200654852D-15 +0.17586529458025D-150.39201146624356D+000.16910730573386D-12-.10089248546407D-11 +-.10689088304853D+01-.46123901616541D-120.27516657041568D-110.16165014703743D-02 +0.72888893688448D-15-.41672707348995D-14-.12334662563946D-150.12489623451988D-15 +-.67449091160233D-14-.73873967707829D-15-.94002839390283D-15-.18256137068973D-16 +0.47112184709786D-16-.25297611152679D-14-.27866044362947D-15-.30409419608105D-15 +-.15863035230357D-14-.19310482849777D-14-.20276080390126D-15-.16763943357906D-15 + 10 a eigenvalue=-.64437745394694D+00 nsaos=28 +0.27578726591857D-02-.89202312443248D-020.33904906091423D-010.33069246190267D-02 +0.11055934895169D-020.12851485882163D-15-.32633139070614D-140.13041982720334D-02 +-.35042512558434D-150.99052766399818D-14-.39809189564436D-020.52994485055535D-18 +-.16042251984486D-150.99175881994903D-050.38278482391659D+000.53204672159906D-13 +0.23566544072267D-120.41359357070831D-130.68367474406914D+000.14439870865221D+00 +0.20069366797620D-130.88907955246586D-130.15601188276728D-130.25790403384233D+00 +-.90556270399128D-01-.77199712477842D-01-.90556270399070D-01-.77199712477793D-01 + 11 a eigenvalue=-.63272758216652D+00 nsaos=28 +-.11356437423360D-140.38140714555004D-14-.12809127678974D-13-.12488423261365D-14 +-.40873788967988D-150.31252269800107D-14-.32837582837917D-02-.16969817608524D-14 +-.85216453988836D-140.10023379185512D-010.49864826463981D-140.12887209746818D-16 +-.18041112121829D-04-.72919327202231D-17-.10382796404202D-110.36235661714321D-12 +0.82957781694228D+00-.61794625931002D-120.32277024123589D-12-.39165217065240D-12 +0.13668476029953D-120.31292525397971D+00-.23309588492599D-120.12174776258768D-12 +-.28051843860523D-01-.23906407469827D-010.28051843860578D-010.23906407469874D-01 + 12 a eigenvalue=-.63191681316829D+00 nsaos=28 +0.23394460373756D-15-.80724725142222D-150.23828312532795D-140.27070937159961D-14 +0.11368548112951D-14-.26196848805518D-15-.93573668667937D-150.34874843072773D-15 +0.29856434453544D-150.35677545750836D-14-.95337650979449D-15-.12074652895519D-18 +-.67827348371464D-17-.82871657223693D-170.10907119386362D+00-.79036281819550D+00 +0.32929649493795D-12-.23302891736634D+00-.61068217159695D-010.41142811483253D-01 +-.29813324013901D+000.12421394729833D-12-.87900979880518D-01-.23035579397447D-01 +-.18059055621322D-13-.15505948753708D-130.32174558475977D-16-.90630696385764D-16 + 13 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.13067148288411D-160.15798913398652D-15-.10667464650858D-14-.16742852256652D-14 +-.72522492805031D-15-.10300292687705D-160.36273224635022D-14-.15531645517710D-15 +0.67415640376192D-15-.11010406585939D-130.47353645472384D-15-.15335296278813D-17 +0.24449734421991D-160.21906874609231D-16-.25925690765724D+000.17660342126266D+00 +-.10143459120886D-11-.75837226078411D+000.14515617346942D+00-.97794456076188D-01 +0.66616684120946D-01-.38262198655750D-12-.28606606248927D+000.54754448623257D-01 +0.35094863123893D-130.30155497561526D-13-.25946686161440D-13-.21854677024449D-13 + 14 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.57138402916769D-150.19958787517539D-14-.64018665848471D-14-.48865981550848D-14 +-.20801368280411D-140.27119703132688D-150.24646618855355D-14-.37951170493479D-15 +-.70266497878190D-15-.73789474893889D-140.11959895700579D-140.10333438045262D-17 +-.19633853730153D-160.57564987745874D-16-.67060769350762D+00-.19682367846667D+00 +-.70347883515968D-120.25528562618570D+000.37546867147470D+00-.25296033660090D+00 +-.74243979659013D-01-.26535621950282D-120.96296446573012D-010.14163076630175D+00 +0.42070683521681D-130.36540289615287D-130.18249629918012D-140.22086986841119D-14 + 15 a eigenvalue=-.44527009272402D+00 nsaos=28 +0.13852056093892D-11-.41691046646482D-110.18530273205609D-10-.20811472846286D-10 +-.89782399714174D-11-.41569279489260D-15-.49671202106084D-010.26469656177976D-12 +0.11334813851573D-140.15168622931929D+00-.80784650342517D-12-.17141539808001D-17 +-.26714303184007D-030.55455148337281D-14-.84445045710714D-11-.37731022275398D-14 +-.85848133812458D-010.33587402235770D-14-.15102458511680D-10-.31849818712844D-11 +-.14232541898168D-14-.32386322701124D-010.12669524458735D-14-.56961493348556D-11 +-.42560653446930D+00-.36274028405659D+000.42560653443253D+000.36274028402539D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/auxbasis b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/auxbasis new file mode 100644 index 0000000..efd3dd1 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/auxbasis @@ -0,0 +1,89 @@ +$cbas +* +mn def-SV(P) +# mn (11s9p7d6f4g) / [9s7p5d3f2g] {311111111/2211111/22111/411/22} +* + 3 s + 99.367910000 -0.46910932000 + 43.169587000 1.2232541800 + 19.542687000 0.16158665000 + 1 s + 9.1875030000 1.0000000000 + 1 s + 4.4683720000 1.0000000000 + 1 s + 2.2385930000 1.0000000000 + 1 s + 1.1498090000 1.0000000000 + 1 s + 0.60240200000 1.0000000000 + 1 s + 0.32018600000 1.0000000000 + 1 s + 0.17167900000 1.0000000000 + 1 s + 0.92322000000E-01 1.0000000000 + 2 p + 155.39782000 -0.53416708000 + 41.596456000 1.5588753900 + 2 p + 13.623422000 -1.1303057100 + 3.6878562600 1.9136755100 + 1 p + 1.3426672900 1.0000000000 + 1 p + 0.78431978000 1.0000000000 + 1 p + 0.41450198000 1.0000000000 + 1 p + 0.21710395000 1.0000000000 + 1 p + 0.99175320000E-01 1.0000000000 + 2 d + 76.699633000 0.97947023000 + 19.921464000 10.000314190 + 2 d + 6.2107812000 0.55889086000 + 3.1876949000 1.3275798400 + 1 d + 1.6360046500 1.0000000000 + 1 d + 0.73210843000 1.0000000000 + 1 d + 0.34714648000 1.0000000000 + 4 f + 44.933327000 -1.0664606400 + 14.445398000 0.16186427000 + 5.3363089000 2.2908107900 + 2.6879106200 1.1647178100 + 1 f + 1.1877547400 1.0000000000 + 1 f + 0.50636700000 1.0000000000 + 2 g + 12.011508000 1.0098466800 + 3.9886972800 1.2016503800 + 2 g + 1.7212468000 -0.25704078000 + 0.61711554000 -0.29403204000 +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/basis b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/basis new file mode 100644 index 0000000..90782ca --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/basis @@ -0,0 +1,55 @@ +$basis +* +mn def-SV(P) +# mn (14s9p5d) / [5s3p2d] {63311/531/41} +* + 6 s + 56137.009037 0.14321304702E-02 + 8429.2063943 0.10972509162E-01 + 1917.8277233 0.54382468712E-01 + 541.36230198 0.18884335129 + 176.00069142 0.38198025054 + 60.500477010 0.29156772596 + 3 s + 117.17282882 -0.10933661328 + 13.596973368 0.64305039431 + 5.5483996341 0.45848970584 + 3 s + 9.4662853530 -0.22538977259 + 1.5595006070 0.72307758657 + 0.65230205868 0.45300721536 + 1 s + 0.84003734475E-01 1.0000000000 + 1 s + 0.31256098581E-01 1.0000000000 + 5 p + 706.00497535 0.95055518167E-02 + 166.19728820 0.70356271142E-01 + 52.452061906 0.27005556982 + 18.746932862 0.52574344602 + 6.9282991622 0.34254033223 + 3 p + 3.4772204938 0.33994073736 + 1.3406906449 0.57203836254 + 0.50498803038 0.23847605831 + 4 d + 35.423264935 0.26985304111E-01 + 9.7814221451 0.14383458648 + 3.2673488767 0.36418958377 + 1.1026472189 0.48152670661 + 1 d + 0.33743205934 0.31458754360 + 1 p + 0.12765000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/beta b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/beta new file mode 100644 index 0000000..1e01d0a --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/beta @@ -0,0 +1,124 @@ +$uhfmo_beta expanded format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.24052815365071D+03 nsaos=28 +-.99551382631351D+00-.14466242163122D-010.30945025027267D-02-.19113886252505D-02 +0.45710879056250D-030.28021644079678D-32-.67772006373817D-17-.50803707558432D-05 +-.76407415039423D-320.15216073504023D-160.15424983662544D-040.11555026512659D-34 +0.14242056094182D-170.21393000340728D-040.58224109240843D-04-.27569358740691D-20 +-.25489879456329D-17-.12095539917576D-170.10399146072874D-030.78775074532177D-04 +-.10399454605776D-20-.10543804536118D-17-.45625659808882D-180.14069661479453D-03 +0.54698901136702D-030.43385151242357D-030.54698901136702D-030.43385151242357D-03 + 2 a eigenvalue=-.29100126241798D+02 nsaos=28 +-.33353519548798D+000.10449164161618D+010.13496680464982D-010.84921986664636D-03 +0.25122175084962D-020.38577088600350D-230.23578194098822D-150.38534729396656D-04 +-.10518924625972D-220.14383908645285D-16-.13597734287241D-030.15907677661265D-25 +-.61525682326865D-170.67486698455998D-04-.52841034043216D-03-.10365048138316D-16 +-.54006821737193D-17-.10108690346973D-15-.94376992421422D-03-.23619028008613D-04 +-.39098061226213D-17-.15041511366210D-17-.38131052439762D-16-.42184882785405D-04 +-.26172051394434D-02-.23146315887865D-02-.26172051394433D-02-.23146315887865D-02 + 3 a eigenvalue=-.24807949927177D+02 nsaos=28 +0.52434899861942D-16-.19401405277981D-150.46037407877166D-150.41496203541697D-14 +0.23120429123110D-140.18905514086554D-160.99369303116004D+000.59447303543298D-10 +-.51550203736708D-160.17690791389459D-010.10305540814356D-110.77958921997726D-19 +-.46525775251461D-02-.13301257557175D-120.14172025670007D-14-.10667263332273D-15 +-.81193368491616D-040.40678187453740D-160.24909181202434D-14-.18980101624293D-14 +-.40238049000425D-160.18126691272925D-030.15344243870497D-16-.34051474814539D-14 +-.22888328007923D-030.15438082307063D-020.22888328008900D-03-.15438082307205D-02 + 4 a eigenvalue=-.24807929185889D+02 nsaos=28 +-.17176263102350D-050.59435754523003D-05-.69287404703537D-060.66744995226549D-04 +0.37602695513295D-04-.93587695769390D-16-.59439110349450D-100.99382869798459D+00 +0.25518823566890D-15-.10579848451753D-110.17228979647574D-01-.38591893566236D-18 +0.27829920432145D-12-.22236705864454D-020.23174263738324D-04-.54679150794228D-16 +0.47427078401882D-140.98916790067031D-170.41390509341876D-04-.31925903517921D-04 +-.20625555781523D-16-.10885702144781D-130.37312462641100D-17-.57021419223084D-04 +0.81564102527204D-04-.11855165315041D-030.81564102499815D-04-.11855165296573D-03 + 5 a eigenvalue=-.24807928657589D+02 nsaos=28 +-.59290300540404D-240.13565390167514D-23-.10262656937229D-22-.31473340769878D-22 +-.61534571253040D-220.99383084899862D+000.15352133040398D-24-.51321936783540D-24 +0.17221865199245D-01-.43516506016337D-240.14379552467737D-23-.21957281229605D-02 +0.71867706133393D-270.58518384078475D-230.28335384590986D-160.25636966566988D-16 +-.66157957963135D-23-.35983349979934D-160.29630199478191D-170.10688389279524D-16 +0.96705357767235D-17-.24955354303612D-23-.13573301366917D-160.11176496891998D-17 +-.11368271621684D-210.12816834790570D-21-.11455077721953D-210.12742889325239D-21 + 6 a eigenvalue=-.38097616664775D+01 nsaos=28 +-.12183617530520D+000.46113819976294D+00-.10830561335747D+01-.15646187988682D-01 +0.30932197714373D-020.18967763271131D-180.17193393878278D-15-.63230993155336D-04 +-.51719940361280D-180.89248047281986D-150.19647622468659D-030.78215613209686D-21 +0.40333502858723D-16-.10375444244153D-030.71947313142058D-03-.50921581660604D-16 +-.19571473361791D-14-.27683546605780D-160.12850185750711D-020.26663855691513D-04 +-.19208160839525D-16-.74086816768471D-15-.10442527479929D-160.47623112455690D-04 +0.40189711668186D-020.33787410018253D-020.40189711668189D-020.33787410018257D-02 + 7 a eigenvalue=-.24739778460508D+01 nsaos=28 +0.94246083044581D-15-.18601625016394D-140.17148986718423D-13-.11468928402666D-12 +-.59347924415043D-130.16925892237678D-12-.39183214928470D+000.16710894780393D-09 +-.46152312456665D-120.10683578652664D+01-.45566058227202D-090.69795738251542D-15 +-.16876891277037D-020.69001155272383D-120.16177168853949D-130.27180909727685D-15 +0.10220795426707D-030.40929684113621D-160.29425151747486D-130.14179721244405D-14 +0.10252927516937D-150.49637879944565D-050.15439111078783D-160.27331900810381D-14 +0.11730583284421D-020.16760333614982D-02-.11730583282722D-02-.16760333612579D-02 + 8 a eigenvalue=-.24739515395347D+01 nsaos=28 +0.20282833509603D-05-.36604864759866D-050.38808297556273D-04-.27044912980344D-03 +-.13978679432307D-030.10090335215788D-110.16703459539232D-090.39200780544561D+00 +-.27513604431140D-11-.45543163149158D-09-.10688975964591D+010.41608583210981D-14 +0.71945556525089D-120.16186408743881D-020.38560166348255D-040.89976272649627D-15 +-.40476996528962D-13-.69724445043190D-160.68870577443257D-040.35631091550038D-05 +0.33940004619535D-15-.94977559000766D-15-.26300800390737D-160.63639088791760D-05 +0.20044005054461D-030.28279238707896D-030.20044005154256D-030.28279238850607D-03 + 9 a eigenvalue=-.24739509855200D+01 nsaos=28 +0.23892632596373D-16-.79033958483729D-160.28925688308161D-150.26992200654852D-15 +0.17586529458025D-150.39201146624356D+000.16910730573386D-12-.10089248546407D-11 +-.10689088304853D+01-.46123901616541D-120.27516657041568D-110.16165014703743D-02 +0.72888893688448D-15-.41672707348995D-14-.12334662563946D-150.12489623451988D-15 +-.67449091160233D-14-.73873967707829D-15-.94002839390283D-15-.18256137068973D-16 +0.47112184709786D-16-.25297611152679D-14-.27866044362947D-15-.30409419608105D-15 +-.15863035230357D-14-.19310482849777D-14-.20276080390126D-15-.16763943357906D-15 + 10 a eigenvalue=-.64437745394694D+00 nsaos=28 +0.27578726591857D-02-.89202312443248D-020.33904906091423D-010.33069246190267D-02 +0.11055934895169D-020.12851485882163D-15-.32633139070614D-140.13041982720334D-02 +-.35042512558434D-150.99052766399818D-14-.39809189564436D-020.52994485055535D-18 +-.16042251984486D-150.99175881994903D-050.38278482391659D+000.53204672159906D-13 +0.23566544072267D-120.41359357070831D-130.68367474406914D+000.14439870865221D+00 +0.20069366797620D-130.88907955246586D-130.15601188276728D-130.25790403384233D+00 +-.90556270399128D-01-.77199712477842D-01-.90556270399070D-01-.77199712477793D-01 + 11 a eigenvalue=-.63272758216652D+00 nsaos=28 +-.11356437423360D-140.38140714555004D-14-.12809127678974D-13-.12488423261365D-14 +-.40873788967988D-150.31252269800107D-14-.32837582837917D-02-.16969817608524D-14 +-.85216453988836D-140.10023379185512D-010.49864826463981D-140.12887209746818D-16 +-.18041112121829D-04-.72919327202231D-17-.10382796404202D-110.36235661714321D-12 +0.82957781694228D+00-.61794625931002D-120.32277024123589D-12-.39165217065240D-12 +0.13668476029953D-120.31292525397971D+00-.23309588492599D-120.12174776258768D-12 +-.28051843860523D-01-.23906407469827D-010.28051843860578D-010.23906407469874D-01 + 12 a eigenvalue=-.63191681316829D+00 nsaos=28 +0.23394460373756D-15-.80724725142222D-150.23828312532795D-140.27070937159961D-14 +0.11368548112951D-14-.26196848805518D-15-.93573668667937D-150.34874843072773D-15 +0.29856434453544D-150.35677545750836D-14-.95337650979449D-15-.12074652895519D-18 +-.67827348371464D-17-.82871657223693D-170.10907119386362D+00-.79036281819550D+00 +0.32929649493795D-12-.23302891736634D+00-.61068217159695D-010.41142811483253D-01 +-.29813324013901D+000.12421394729833D-12-.87900979880518D-01-.23035579397447D-01 +-.18059055621322D-13-.15505948753708D-130.32174558475977D-16-.90630696385764D-16 + 13 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.13067148288411D-160.15798913398652D-15-.10667464650858D-14-.16742852256652D-14 +-.72522492805031D-15-.10300292687705D-160.36273224635022D-14-.15531645517710D-15 +0.67415640376192D-15-.11010406585939D-130.47353645472384D-15-.15335296278813D-17 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+$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +mn 1 \ + basis =mn def-SV(P) \ + cbas =mn def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) +$basis file=basis +$uhfmo_alpha file=alpha +$uhfmo_beta file=beta +$uhf +$alpha shells + a 1-15 ( 1 ) +$beta shells + a 1-11 ( 1 ) +$scfiterlimit 2000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=1.000 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 6 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=30 + nbf(AO)=28 +$last step define +$rij +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/coord b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/coord new file mode 100644 index 0000000..bfcfeec --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-119325-16968/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/CCl0o-1--1---0 b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/CCl0o-1--1---0 new file mode 100644 index 0000000..aba4978 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/GEO_OPT_CONVERGED b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/GEO_OPT_CONVERGED new file mode 100644 index 0000000..2376e17 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/GEO_OPT_CONVERGED @@ -0,0 +1,22 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 13 + + +Job ended at Mon 20 Dec 10:10:04 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/JobexMaker/003_rimp2/run/job_2021-12-20-09-09-55-190534-67080 + +job.start file had been created with details about the job type: + +Mon 20 Dec 10:09:55 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/alpha b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/alpha new file mode 100644 index 0000000..6e06476 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/alpha @@ -0,0 +1,230 @@ +$uhfmo_alpha scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- +# UHF total energy is -1150.4332569181 a.u. +# + 1 a eigenvalue=-.24085717023006D+03 nsaos=28 +0.99551893441743D+000.14488768045695D-01-.29866003089197D-020.13367008600862D-02 +-.62788998698317D-030.40412386821872D-17-.66583481623776D-080.11389103284779D-09 +-.18619749306127D-170.69036989493026D-090.18369634054701D-080.31209686886116D-17 +0.97256651273661D-08-.10562165804932D-070.17774222466706D-04-.12092676162442D-16 +0.60249576660580D-10-.11206322762057D-160.30785856580038D-04-.57708485543786D-04 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+0.26058466985358D+000.20636701652973D+00-.26045603264194D+00-.20628958038156D+00 + 16 a eigenvalue=-.37520964835009D+00 nsaos=28 +-.26770217431521D-010.77564721290565D-01-.37060743539656D+000.66132651817990D+00 +0.44415888279119D-010.64090055301865D-17-.21225137145266D-04-.93018679086022D-06 +0.26017448738842D-160.68252278216326D-040.29047217669458D-05-.59203754507164D-15 +-.12863867416377D-03-.16724321273171D-060.11735508591001D+000.10436077040836D-14 +0.40174357093534D-06-.22762259436604D-140.20326497274874D+000.29776262772607D-01 +-.28350255225854D-140.10250610945386D-060.76806696832679D-150.51574000675370D-01 +0.19231476506715D+000.15315843629365D+000.19245453437193D+000.15331688800091D+00 + 17 a eigenvalue=-.97476523095257D-01 nsaos=28 +-.69288745883207D-050.18466360099983D-04-.10331741131318D-030.24863496086222D-03 +0.79256793104258D-03-.16454308284156D-070.97385654403831D-070.10254782542500D+00 +0.54453590740363D-07-.32197205487053D-06-.33936991943988D+00-.16861610013433D-06 +0.97742143857676D-060.10508623934742D+01-.79850875093865D-040.43011597281551D-12 +0.10139740862140D-04-.16250477031360D-11-.13290365517205D-03-.14358243337040D-04 +-.21462538913504D-12-.81348357775054D-050.13059963082421D-11-.27536078888753D-04 +-.13055764738340D-03-.52509780789709D-03-.13058054471305D-03-.52516859284368D-03 + 18 a eigenvalue=-.97476516233391D-01 nsaos=28 +-.11116102323603D-110.29625815915259D-11-.16575336564378D-100.39872254012934D-10 +0.12722383676608D-090.10254785213212D+000.15441981078290D-130.16454304519611D-07 +-.33937000819596D+00-.51047056097843D-13-.54453577201304D-070.10508626919354D+01 +0.15663141479095D-120.16861605243367D-06-.12822921938390D-10-.27010598632179D-05 +0.16278436379260D-110.10140004840618D-04-.21329196618649D-10-.22946493893038D-11 +0.13334361438454D-05-.13036137696945D-11-.81347857697431D-05-.44244908467192D-11 +-.20954692057164D-10-.84269946434146D-10-.20956785787085D-10-.84274900256144D-10 + 19 a eigenvalue=-.84555805531164D-01 nsaos=28 +0.51926482614924D-02-.13728082706884D-010.77950153620228D-01-.66928530217854D-01 +-.13383639497288D+010.28390546404883D-140.34232044437603D-050.73307246028895D-04 +-.98388981829495D-14-.11637998870621D-04-.24309205934802D-030.29925674234357D-13 +0.50609426346995D-040.78494046850949D-030.10363459701739D+000.13913199704344D-14 +0.35725069088353D-06-.56376324653748D-160.17950039252583D+000.20526747416107D-01 +-.31371245008127D-140.63421008786258D-070.66280105828557D-150.35553367817051D-01 +0.16963216670381D+000.72440736106119D+000.16965654107309D+000.72446878749355D+00 + 20 a eigenvalue=-.38228881778155D-01 nsaos=28 +0.29842433724429D-01-.78883781083841D-010.44782053788308D+00-.21052584304600D+01 +0.14134043534353D+01-.11876746104216D-140.87840909488643D-050.10595492047614D-04 +0.37175660533313D-14-.29485497607330D-04-.35393851371254D-04-.11875710525002D-13 +0.14407182107729D-030.12932891678254D-030.52530671526350D-01-.13112096886306D-14 +0.17576734541349D-060.29742275706838D-140.90985793238718D-010.62955605248909D-02 +0.33269478338676D-140.19189055189020D-07-.27767968118455D-150.10904230411571D-01 +0.93816427479946D-010.42903264785931D+000.93815233033931D-010.42921348675289D+00 + 21 a eigenvalue=0.15967450378092D+00 nsaos=28 +-.21160904558910D-050.54231660371103D-05-.32568613073044D-040.18699977203906D-03 +-.79407741683496D-04-.70884445566583D-160.94997197765178D-01-.92572019169094D-07 +0.34018553698187D-15-.32534471585521D+000.31709633424022D-06-.12325606506221D-14 +0.19722817710420D+01-.19270008672868D-05-.17875627455505D-04-.32350629886452D-14 +-.28814158574333D-04-.20978812195139D-14-.30961551371986D-040.66267426103578D-05 +0.51056802042979D-140.46897671703770D-050.33539596065429D-140.11477864073545D-04 +-.80322152562355D-02-.13787414354024D+010.79832835816454D-020.13786317296726D+01 + 22 a eigenvalue=0.50586706058992D+00 nsaos=28 +0.49565874788126D-05-.13656477620241D-040.72995155587334D-040.37504008470459D-03 +0.62397565863271D-03-.11096306168685D-150.35053945244902D-01-.34454914002435D-07 +-.22879487744601D-15-.12474820143555D+000.12241053121353D-060.62237481439687D-15 +0.21590256011092D+00-.24638462813235D-060.14212416819151D-030.83561960836900D-14 +-.75724268375031D-040.58602227648822D-140.24616613441113D-03-.19455180016271D-03 +-.12757606078097D-130.92431226860808D-04-.90151875950327D-14-.33697342472078D-03 +-.95600134530583D+000.75617803976234D+000.95765243296261D+00-.75875181848724D+00 + 23 a eigenvalue=0.52601966318277D+00 nsaos=28 +-.52039143646628D-020.14143828502363D-01-.77430371125333D-01-.37474951674490D+00 +-.62161660299265D+00-.32910785407565D-150.32730470411361D-040.42872295540274D-06 +0.10313763656292D-14-.11694786712430D-03-.12646659427866D-05-.28142230625200D-14 +0.17352343384481D-030.37146930963708D-04-.15662489373311D+000.94662838887052D-14 +-.60903150026333D-06-.15866071143765D-14-.27128227557328D+000.21132896540494D+00 +-.14781087289717D-130.81257065027815D-060.22932442073691D-140.36603250761503D+00 +-.82072608639865D+000.12924472255706D+01-.81885147549308D+000.12908896347716D+01 + 24 a eigenvalue=0.76501616283206D+00 nsaos=28 +0.15484454941768D-160.23669773312668D-150.88669936702840D-15-.21323767435450D-14 +0.35276857633091D-140.97768691171077D-060.35966606807733D-12-.43756820828516D-13 +-.33604764929501D-05-.12755589189685D-110.15061232067503D-120.95589663133278D-05 +0.59108450950775D-11-.42896400621819D-120.30276082887921D-140.69059934486304D-06 +0.30849924951366D-07-.68746013444999D+00-.61786482932270D-13-.42530271655865D-14 +-.10505702710828D-05-.46945129922729D-070.10461258006956D+010.93949462788548D-13 +-.55547853635873D-110.21413411228209D-120.55581625761046D-11-.22030349522394D-12 + 25 a eigenvalue=0.76501616905761D+00 nsaos=28 +0.33028070393410D-10-.75931446967151D-100.54305114553169D-09-.12039287688521D-08 +0.41123593442386D-080.44077907100194D-13-.80014230443585D-050.97769469263585D-06 +-.15124051671779D-120.28395355111865D-04-.33605041156258D-050.42786020940547D-12 +-.13179726997101D-030.95590946350021D-050.11834571323798D-050.23097348627148D-13 +-.68746013007660D+00-.30849926916490D-070.66859310043036D-06-.18003439876868D-05 +-.37818540693071D-130.10461257990101D+010.46945129267694D-07-.10171222170898D-05 +0.12364670300563D-03-.45918379986599D-05-.12364364275808D-030.45835778731212D-05 + 26 a eigenvalue=0.76984284015824D+00 nsaos=28 +-.23002587930336D-110.69937174722647D-11-.28233039256008D-100.81552247151517D-10 +-.44451154687028D-10-.17377221501157D-07-.34790131384469D-12-.11849598587259D-06 +0.63574238935715D-070.12475725022615D-110.43351533799457D-06-.27070744278157D-06 +-.55930859814750D-11-.18459651323158D-05-.58886289747967D+00-.99714945963647D-01 +-.68274253546477D-06-.10012185141558D-060.33998015005399D+000.89645316646194D+00 +0.15180066434723D+000.10396827368387D-050.15246590723967D-06-.51756747330291D+00 +0.14587679552440D-09-.20370083622215D-100.13867514586726D-09-.19909405595501D-10 + 27 a eigenvalue=0.76984284015826D+00 nsaos=28 +0.33730331490444D-12-.10247139712400D-110.41369463325709D-11-.11957377436903D-10 +0.65030573548490D-11-.11849598013924D-060.50330022319157D-130.17377221236614D-07 +0.43351531850422D-06-.18073386038345D-12-.63574237738619D-07-.18459650704128D-05 +0.80968978538509D-120.27070743977850D-060.86355676488939D-01-.67996030359051D+00 +0.10012295094931D-06-.68273455561497D-06-.49857472726476D-01-.13146323186908D+00 +0.10351349521105D+01-.15246760256479D-060.10396705983394D-050.75900331769991D-01 +-.21416855645735D-100.30221317166013D-11-.20334335593221D-100.29232769502857D-11 + 28 a eigenvalue=0.11391948105061D+01 nsaos=28 +0.79534144896013D-02-.19764880349258D-010.12564693019813D+00-.27641827202305D+00 +0.11724631727210D+00-.16653345369377D-15-.21151481505718D-050.15494298518652D-05 +0.25348646792711D-150.82355217721546D-05-.55617060266100D-05-.36350588338008D-15 +-.52784714777390D-040.22386983261717D-04-.31683397298911D+00-.31068043961000D-15 +-.10760176218620D-050.11784648047753D-15-.54877254267673D+000.57454637243397D+00 +0.38186363515707D-150.19508812107435D-05-.26793892540343D-150.99514351517630D+00 +0.66048620147134D+00-.21749496194934D+000.66040551735518D+00-.21749396357125D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/auxbasis b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/auxbasis new file mode 100644 index 0000000..3a84b3f --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/auxbasis @@ -0,0 +1,156 @@ +$cbas +* +mn def-SV(P) +# mn (11s9p7d6f4g) / [9s7p5d3f2g] {311111111/2211111/22111/411/22} +* + 3 s + 99.367910000 -0.46910932000 + 43.169587000 1.2232541800 + 19.542687000 0.16158665000 + 1 s + 9.1875030000 1.0000000000 + 1 s + 4.4683720000 1.0000000000 + 1 s + 2.2385930000 1.0000000000 + 1 s + 1.1498090000 1.0000000000 + 1 s + 0.60240200000 1.0000000000 + 1 s + 0.32018600000 1.0000000000 + 1 s + 0.17167900000 1.0000000000 + 1 s + 0.92322000000E-01 1.0000000000 + 2 p + 155.39782000 -0.53416708000 + 41.596456000 1.5588753900 + 2 p + 13.623422000 -1.1303057100 + 3.6878562600 1.9136755100 + 1 p + 1.3426672900 1.0000000000 + 1 p + 0.78431978000 1.0000000000 + 1 p + 0.41450198000 1.0000000000 + 1 p + 0.21710395000 1.0000000000 + 1 p + 0.99175320000E-01 1.0000000000 + 2 d + 76.699633000 0.97947023000 + 19.921464000 10.000314190 + 2 d + 6.2107812000 0.55889086000 + 3.1876949000 1.3275798400 + 1 d + 1.6360046500 1.0000000000 + 1 d + 0.73210843000 1.0000000000 + 1 d + 0.34714648000 1.0000000000 + 4 f + 44.933327000 -1.0664606400 + 14.445398000 0.16186427000 + 5.3363089000 2.2908107900 + 2.6879106200 1.1647178100 + 1 f + 1.1877547400 1.0000000000 + 1 f + 0.50636700000 1.0000000000 + 2 g + 12.011508000 1.0098466800 + 3.9886972800 1.2016503800 + 2 g + 1.7212468000 -0.25704078000 + 0.61711554000 -0.29403204000 +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +mn def-SV(P) +# mn (16s4p4d3f4g) / [6s4p2d3f2g] {*21111/1111/31/111/31} +* + 10 s + 12991.430000 2.1869521900 + 4434.4427820 4.8412088600 + 1593.8311840 14.105837200 + 602.40907900 23.324760100 + 239.03319800 12.903894800 + 99.367910000 -4.8140484500 + 43.169587000 11.596316700 + 19.542687000 15.528078900 + 9.1875030000 -4.5682215700 + 4.4683720000 1.3277937900 + 2 s + 2.2385930000 3.9064186500 + 1.1498090000 1.1336210500 + 1 s + 0.60240200000 0.13304378000 + 1 s + 0.32018600000 0.66670911700E-01 + 1 s + 0.17167900000 0.77429147000E-01 + 1 s + 0.92322000000E-01 0.43302462400E-01 + 1 p + 2.9030604868 1.0000000000 + 1 p + 1.0877774605 1.0000000000 + 1 p + 0.44089553360 1.0000000000 + 1 p + 0.18370647230 1.0000000000 + 3 d + 20.554591000 -0.15786753000E-01 + 6.3858320000 0.69924004300E-02 + 2.2801890000 0.10147569600E-01 + 1 d + 0.85683700000 -0.16102947900E-01 + 1 f + 4.3866167714 1.0000000000 + 1 f + 1.6871602967 1.0000000000 + 1 f + 0.67486411800 1.0000000000 + 3 g + 21.386169000 0.66361633000E-01 + 7.2374720000 0.14384409800 + 2.5679800000 0.92522924900E-01 + 1 g + 0.92612300000 0.23578660100E-01 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/basis b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/basis new file mode 100644 index 0000000..90782ca --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/basis @@ -0,0 +1,55 @@ +$basis +* +mn def-SV(P) +# mn (14s9p5d) / [5s3p2d] {63311/531/41} +* + 6 s + 56137.009037 0.14321304702E-02 + 8429.2063943 0.10972509162E-01 + 1917.8277233 0.54382468712E-01 + 541.36230198 0.18884335129 + 176.00069142 0.38198025054 + 60.500477010 0.29156772596 + 3 s + 117.17282882 -0.10933661328 + 13.596973368 0.64305039431 + 5.5483996341 0.45848970584 + 3 s + 9.4662853530 -0.22538977259 + 1.5595006070 0.72307758657 + 0.65230205868 0.45300721536 + 1 s + 0.84003734475E-01 1.0000000000 + 1 s + 0.31256098581E-01 1.0000000000 + 5 p + 706.00497535 0.95055518167E-02 + 166.19728820 0.70356271142E-01 + 52.452061906 0.27005556982 + 18.746932862 0.52574344602 + 6.9282991622 0.34254033223 + 3 p + 3.4772204938 0.33994073736 + 1.3406906449 0.57203836254 + 0.50498803038 0.23847605831 + 4 d + 35.423264935 0.26985304111E-01 + 9.7814221451 0.14383458648 + 3.2673488767 0.36418958377 + 1.1026472189 0.48152670661 + 1 d + 0.33743205934 0.31458754360 + 1 p + 0.12765000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/beta b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/beta new file mode 100644 index 0000000..0a4d066 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/beta @@ -0,0 +1,230 @@ +$uhfmo_beta scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- +# UHF total energy is -1150.4332569181 a.u. +# + 1 a eigenvalue=-.24085622610232D+03 nsaos=28 +0.99553044900470D+000.14452731259418D-01-.29875918322332D-020.13368076653952D-02 +-.62799964310324D-030.61452281189164D-17-.56198421960915D-08-.70806141390493D-09 +-.26570470548308D-180.10826659276506D-080.16808464343738D-08-.49102048619776D-18 +0.95369431066225D-08-.10568948446786D-070.17520741789638D-040.30123357058064D-15 +0.59344875305891D-10-.98379947552223D-170.30346815173181D-04-.57572375602486D-04 +-.32303169404377D-15-.19492464640649D-090.10064485309405D-16-.99718280342377D-04 +-.12740071102886D-03-.61489060417462D-04-.12739454034326D-03-.61480490465124D-04 + 2 a eigenvalue=-.29373786027682D+02 nsaos=28 +-.33374850619905D+000.10458005126268D+010.11840547841735D-01-.20843127378061D-02 +0.93616860795949D-030.72426621099409D-15-.13390590367997D-050.32685777556731D-07 +0.23868186348018D-16-.10808248634970D-060.19457346608298D-07-.14739071746854D-16 +0.26931903827310D-070.11429305136954D-07-.30158428073383D-040.39370383706639D-16 +-.10096740032378D-09-.14844797675257D-15-.52235929699760D-040.77101718854341D-04 +-.23671557420286D-160.25987765052022D-090.93046887991777D-160.13354409515036D-03 +0.14595884157609D-030.95026678033692D-040.14596220021998D-030.95041802883384D-04 + 3 a eigenvalue=-.25088817175141D+02 nsaos=28 +0.12615415112710D-15-.39918207953294D-15-.27253108789093D-15-.13699112849331D-15 +-.37223612114698D-150.99505672498421D+00-.31768353714168D-13-.58663882794546D-08 +0.13908776302957D-01-.33771580167630D-15-.81999703455973D-10-.19323123151448D-02 +-.15165666752326D-150.11391950449318D-100.29936053430826D-160.66517271795340D-08 +0.70092571959044D-15-.11317107017304D-060.24074608759835D-15-.17474709677227D-16 +-.94424839503268D-09-.67175655763581D-160.34146209856409D-07-.94355613573786D-17 +-.49399312992757D-160.81139615312523D-150.17038189292628D-150.30823826148177D-15 + 4 a eigenvalue=-.25088817175135D+02 nsaos=28 +0.16840219776416D-07-.54412453401754D-070.27150706258040D-070.37781635492408D-07 +0.36553185507319D-070.58663882997980D-080.10299927960464D-050.99505672498384D+00 +0.81999632166764D-100.14407485803784D-070.13908776302624D-01-.11392008496746D-10 +-.21067163729119D-08-.19323123195337D-020.79365358177896D-080.15116217383388D-15 +-.11317106200711D-06-.38591038665797D-150.44302866918345D-09-.12354089974541D-07 +-.11602853548024D-150.34146174243148D-070.43008089390973D-15-.19509415241371D-07 +-.20908911020061D-08-.64340437129636D-07-.21130484934131D-08-.64506805413023D-07 + 5 a eigenvalue=-.25084177755667D+02 nsaos=28 +-.46408829436353D-060.14760571940856D-05-.69609571723910D-07-.41833622344701D-07 +-.10959498770256D-080.25671335170420D-130.99497514658657D+00-.10299134325160D-05 +0.36904998685886D-150.14190708660443D-01-.14678485295014D-07-.53532053463996D-16 +-.37888940286867D-020.38144754528226D-080.70673199603754D-070.72044408607244D-16 +-.76216081281655D-080.72395558328614D-160.12240955978575D-06-.21271726786020D-07 +-.12606381188218D-150.62127380727268D-07-.56179641520760D-16-.36843591470953D-07 +0.16312373990093D-030.14361855679237D-02-.16317826892465D-03-.14361067635200D-02 + 6 a eigenvalue=-.39446790581751D+01 nsaos=28 +0.12116556661884D+00-.45897499658829D+000.10831970218646D+010.12849456303367D-01 +-.42982197603045D-02-.13859072292400D-150.42078371901837D-05-.61156789134271D-06 +0.66465341987272D-15-.11339509988654D-040.16059103104179D-05-.20920263107268D-16 +-.42446159780808D-06-.56668496837872D-070.12712324500996D-020.15461641474267D-15 +0.41648336445793D-080.26228876212646D-150.22018392721041D-020.17175170580238D-03 +-.16744164197763D-150.68423309810956D-09-.17484713572070D-150.29748267153954D-03 +0.16873033781330D-02-.86158456501627D-030.16872906279444D-02-.86183022421187D-03 + 7 a eigenvalue=-.25708903873529D+01 nsaos=28 +0.13396649569905D-05-.50256588508050D-050.12617299810079D-04-.30094560799932D-05 +0.10795220041396D-05-.85659335867697D-13-.38772367596575D+000.36732136873313D-06 +0.23532454863136D-120.10647657634668D+01-.10087244076250D-050.98385385716992D-15 +0.83093168259837D-02-.77850309806427D-080.24536384559650D-050.34204959000635D-15 +0.22596068608262D-050.94223810180055D-150.42498305771309D-050.11215174833265D-05 +-.55108102226777D-18-.31698793726323D-060.47889952401189D-150.19425246304349D-05 +0.93768261625796D-02-.14960149188478D-02-.93770539388084D-020.14965197271735D-02 + 8 a eigenvalue=-.25688028761364D+01 nsaos=28 +-.32371203157258D-120.12508172666029D-11-.29216984734348D-11-.51420499802557D-12 +0.32378613679107D-14-.38840908344253D+00-.65029250422214D-12-.77667849874736D-06 +0.10669530932708D+010.17864093722082D-110.21335225205526D-050.44796816315864D-02 +0.69898039721690D-140.89577525287390D-080.62627941027626D-120.61145484607866D-06 +-.86167980255171D-11-.43089802446084D-05-.13595687076151D-110.83930952465838D-12 +0.18673465707722D-06-.31537099653388D-11-.15768677702543D-050.70721206668622D-12 +-.12750256579708D-110.28730490209128D-13-.12701764553341D-110.28289870446230D-13 + 9 a eigenvalue=-.25688028760532D+01 nsaos=28 +-.16177546071168D-060.62519494758991D-06-.14596498815166D-05-.26255559338107D-06 +0.52495334767109D-090.77667849880539D-06-.36796226892641D-06-.38840908343388D+00 +-.21335225205613D-050.10107951735424D-050.10669530932462D+01-.89577525479453D-08 +0.44667636248870D-080.44796816857871D-020.31623453104661D-06-.12229202595382D-11 +-.43089808794843D-050.86163746026008D-11-.67517543301292D-060.42139294978093D-06 +-.37374511328856D-12-.15768669255594D-050.31532446523341D-110.35640468670866D-06 +-.63606151418660D-060.18383444790178D-07-.63568120110426D-060.18534328242981D-07 + 10 a eigenvalue=-.74485347274770D+00 nsaos=28 +-.18629538813644D-010.55293417291865D-01-.25311100232163D+000.38772366953300D+00 +-.81590166838082D-010.49206211247488D-15-.54769683314637D-04-.35459020881259D-05 +-.14808468866733D-140.17267704765939D-030.11154166151981D-04-.84230195202724D-15 +-.25386179522712D-03-.14355569173798D-04-.60305019095954D-01-.26239740004656D-14 +-.18776243218463D-060.11153657016719D-14-.10445135854872D+00-.71322338161285D-01 +0.15557968945453D-14-.22180775415011D-060.38055519348962D-15-.12353391488574D+00 +0.34308158387259D+000.21810729991795D+000.34372152886073D+000.21841941070508D+00 + 11 a eigenvalue=-.68516459343409D+00 nsaos=28 +-.16469936185077D-040.48636943970009D-04-.22501262256499D-030.35761068196354D-03 +-.59729909238304D-040.19166212909065D-150.67975526918840D-01-.68838574910920D-07 +-.12924196151888D-16-.21526287115865D+000.21798389659910D-060.60267639762519D-16 +0.32049878265370D+00-.32270314656772D-06-.54214665154803D-040.94669865142445D-15 +-.18996011588956D-040.92261588468536D-15-.93902591412641D-04-.59094774717522D-04 +-.20808756557057D-14-.21908381123702D-04-.16332191900471D-14-.10235519501071D-03 +0.37452859191352D+000.20745669181454D+00-.37401733968748D+00-.20711632481736D+00 + 12 a eigenvalue=-.17464398565046D+00 nsaos=28 +-.20594463737265D-010.57706615636345D-01-.29547061571456D+000.62205024683703D+00 +0.73910502524070D+000.22561875323370D-14-.49645092015614D-050.65305912486579D-05 +-.79615704359967D-140.16804952569630D-04-.21305390166539D-040.28828027864693D-13 +-.51779094189491D-040.44434780978405D-040.12331592473713D+000.10898888008833D-14 +0.41641185396896D-06-.16486434606376D-140.21358944879448D+000.10412435773176D+00 +0.23131642141704D-150.35078977893181D-06-.25927655180307D-140.18034867924896D+00 +-.12096371857129D+00-.42091907314939D+00-.12098615437891D+00-.42091217250867D+00 + 13 a eigenvalue=-.77863137635765D-01 nsaos=28 +0.48340271137541D-12-.11738060056480D-110.78091024651779D-11-.88398380439732D-10 +0.26923233046435D-090.10532009351738D+00-.34868992220435D-12-.36276709221077D-06 +-.34905032147007D+000.11560090183172D-110.12022774185987D-050.10508669194598D+01 +-.34776846286154D-11-.36196315848352D-050.86333801073063D-100.43396174375436D-06 +0.28506187215397D-09-.82747776784373D-040.15250966316030D-090.71755333138996D-10 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+-.56258776391822D-14-.25669743547731D-04-.53358059686384D-050.15943786266509D-13 +0.13534703050723D-030.20367612830695D-04-.53150788838452D-010.35527041589129D-13 +-.20636289024980D-060.29713279988367D-13-.92059858089379D-01-.41463919389284D-01 +0.28477898383640D-13-.16520832902068D-060.25402290244721D-13-.71817607486065D-01 +0.20912839107324D-010.96408822892563D-010.20907140665398D-010.96580463804175D-01 + 16 a eigenvalue=-.30158992767907D-01 nsaos=28 +0.18706177144911D-09-.50814181069486D-090.27544248473207D-08-.12361622628448D-07 +0.13246065168140D-07-.33980958310122D-070.84855216785809D-120.14764629993578D-06 +0.82874679964159D-07-.26188243185417D-11-.36008811950720D-060.23853336741775D-06 +0.46394514718994D-11-.10364210160776D-050.53987904930831D+00-.14347586616978D+00 +0.65710926603658D-06-.15123758797827D-06-.31169931441950D+000.46989408302767D+00 +-.12487697131110D+000.57341858166403D-06-.13197573286946D-06-.27129347500378D+00 +-.23481676987805D-09-.88468487721328D-09-.23517095705318D-09-.88523412835704D-09 + 17 a eigenvalue=-.30158992767885D-01 nsaos=28 +0.43051077657553D-10-.11694560735317D-090.63391299195058D-09-.28449426579731D-08 +0.30484967441959D-080.14764630743773D-060.19557990629589D-120.33980959016619D-07 +-.36008814741916D-06-.60361610337701D-12-.82874682278949D-07-.10364208698428D-05 +0.10708638130584D-11-.23853337170517D-060.12425374493586D+000.62339862888172D+00 +0.15123399244800D-060.65710801286015D-06-.71737933079964D-010.10814662953525D+00 +0.54258695049187D+000.13197253917860D-060.57341746851478D-06-.62438485599810D-01 +-.54040424566062D-10-.20361223574187D-09-.54123467266673D-10-.20373452443381D-09 + 18 a eigenvalue=-.25349206002737D-01 nsaos=28 +0.86214537501043D-09-.23355554236174D-080.12727707676888D-07-.56862778365057D-07 +0.65549001465643D-07-.12714621889192D-100.80065061751090D-050.13578768534240D-04 +0.42948849964434D-10-.26220292142421D-04-.45868486873688D-04-.14426538412898D-09 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+0.98932276833802D-02-.24921129608396D-010.15484068134443D+00-.80167429992820D+00 +-.25470599616727D+00-.57016088064721D-140.22401846681365D-040.66476780591991D-05 +0.15077589120766D-13-.75131745599818D-04-.22489561232552D-040.34045058889332D-14 +0.34298693312259D-030.99039612409705D-040.30174805621628D+00-.57858049257764D-14 +0.10231034921252D-05-.52972797072041D-140.52264296562649D+000.24504094558768D+00 +-.71349893125721D-140.83000787486026D-06-.28950707567983D-140.42442336811121D+00 +0.83058999861096D-010.72872767442821D+000.83084624446963D-010.72911535350137D+00 + 21 a eigenvalue=0.16698293849092D+00 nsaos=28 +-.39119251697370D-050.10159276102151D-04-.59845499334126D-040.31657615354456D-03 +-.74581726691190D-040.57898114088070D-150.10180473872756D+00-.10004047062491D-06 +-.41605089066198D-15-.34798774643618D+000.34203842137868D-060.14073310161999D-14 +0.19998380200156D+01-.19673969428162D-05-.54000377365035D-04-.12246935521393D-14 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b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/control @@ -0,0 +1,87 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def-SV(P) + cbas =def-SV(P) + jbas =def-SV(P) +$basis file=basis +$uhfmo_alpha file=alpha +$uhfmo_beta file=beta +$uhf +$alpha shells + a 1-15 ( 1 ) +$beta shells + a 1-11 ( 1 ) +$scfiterlimit 2000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=1.000 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 6 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=30 + nbf(AO)=28 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.18439252E-05 +$ssquare from ridft + 6.756 (not to be modified here) +$charge from ridft + 1.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000001 y -0.00157256773016 z -0.22953613615791 a.u. + | dipole | = 0.5834407652 debye +$last MP2 energy change= -.81347820E-06 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.40721519225223E-05 +$subenergy Etot E1 Ej Ex En +-1150.433256918 -1607.906275882 0.000000000000 0.000000000000 15.21950520907 +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/converged b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/converged new file mode 100644 index 0000000..6a76c43 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -1150.5368813654 +$convinfo + energy change : actual value = 0.5876E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1867E-04 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/coord b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/coord new file mode 100644 index 0000000..5ccdcea --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/coord @@ -0,0 +1,6 @@ +$coord + -0.00000000000000 0.00002121241262 -0.22961820715570 mn + -0.00000000000000 3.31809988637007 -0.22980742417670 h + -0.00000000000000 -3.31812109878269 -0.22980094965707 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/custodian.json b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/custodian.json new file mode 100644 index 0000000..db30cec --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/custodian.json @@ -0,0 +1,25 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-level", + "cc2", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/energy b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/energy new file mode 100644 index 0000000..9f81ec8 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/energy @@ -0,0 +1,16 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1150.427577921 1150.08955 -2300.51712 -.1060717249006 + 2 -1150.428637379 1150.08706 -2300.51570 -.1056527640926 + 3 -1150.431911815 1150.07708 -2300.50899 -.1040917250050 + 4 -1150.433237145 1150.07097 -2300.50421 -.1032038960616 + 5 -1150.433961863 1150.06590 -2300.49986 -.1027424957754 + 6 -1150.433354580 1150.06914 -2300.50249 -.1035271398032 + 7 -1150.433256050 1150.06985 -2300.50311 -.1036120204349 + 8 -1150.433263779 1150.06939 -2300.50266 -.1036182128259 + 9 -1150.433259818 1150.06945 -2300.50270 -.1036203657311 + 10 -1150.433259762 1150.06944 -2300.50270 -.1036207704647 + 11 -1150.429258431 1150.07189 -2300.50115 -.1040874476757 + 12 -1150.433259720 1150.06940 -2300.50266 -.1036222331072 + 13 -1150.433258762 1150.06942 -2300.50268 -.1036226033723 + 14 -1150.433256918 1150.06944 -2300.50270 -.1036234168505 +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/gradient b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/gradient new file mode 100644 index 0000000..78fe248 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/gradient @@ -0,0 +1,100 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1150.5336496459 |dE/dxyz| = 0.018233 + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h + 0.00000000000000D+00 0.25138127932802D-06 0.52802591668488D-02 + 0.00000000000000D+00 -.12054446312820D-01 -.26401129181158D-02 + 0.00000000000000D+00 0.12054194931534D-01 -.26401462386052D-02 + cycle = 2 MP2 energy = -1150.5342901431 |dE/dxyz| = 0.015610 + 0.00000000000000 -0.00000050295925 0.01815764958899 mn + 0.00000000000000 3.17718118235031 -0.35369214639148 h + 0.00000000000000 -3.17718067939106 -0.35369208454940 h + 0.69628174483063D-13 0.50988005197411D-05 0.53216363877306D-02 + -.46887854084861D-13 -.10032086921430D-01 -.26605170477104D-02 + -.22740320398202D-13 0.10026988120913D-01 -.26611193326936D-02 + cycle = 3 MP2 energy = -1150.5360035400 |dE/dxyz| = 0.007110 + 0.00000000000000 -0.00004833567927 -0.03279132326475 mn + 0.00000000000000 3.27365793640839 -0.32822046606675 h + 0.00000000000000 -3.27360960072912 -0.32821479202039 h + 0.20793299451859D-13 -.49574139061325D-04 0.48721665971064D-02 + -.24543591727115D-13 -.27089584493640D-02 -.24382884019107D-02 + 0.00000000000000D+00 0.27585325884343D-02 -.24338781978132D-02 + cycle = 4 MP2 energy = -1150.5364410411 |dE/dxyz| = 0.005243 + 0.00000000000000 0.00008923240608 -0.07513945906993 mn + 0.00000000000000 3.33329201127000 -0.30704071150398 h + 0.00000000000000 -3.33338124367608 -0.30704641077798 h + 0.00000000000000D+00 0.26927026958487D-04 0.40500638960761D-02 + 0.00000000000000D+00 0.11865808358560D-02 -.20242094784704D-02 + 0.00000000000000D+00 -.12135078623592D-02 -.20258544327655D-02 + cycle = 5 MP2 energy = -1150.5367043588 |dE/dxyz| = 0.005262 + 0.00000000000000 -0.00031098301758 -0.17030214200712 mn + 0.00000000000000 3.37158734093025 -0.25946261902307 h + 0.00000000000000 -3.37127635791267 -0.25946182018080 h + -.29047404471433D-13 -.10642692686270D-03 0.16068573836458D-02 + 0.11586698035251D-13 0.35030946814167D-02 -.80468885306541D-03 + 0.17460706436182D-13 -.33966677555948D-02 -.80216853097537D-03 + cycle = 6 MP2 energy = -1150.5368817198 |dE/dxyz| = 0.000680 + 0.00000000000000 -0.00023078112623 -0.21680174116877 mn + 0.00000000000000 3.32388467512955 -0.23621534695875 h + 0.00000000000000 -3.32365389400332 -0.23620949289638 h + 0.52606449009330D-13 -.42742033450910D-04 0.33789192812593D-03 + -.25369716690780D-13 0.40143714336383D-03 -.16904331158293D-03 + -.27236732318550D-13 -.35869510988862D-03 -.16884861695218D-03 + cycle = 7 MP2 energy = -1150.5368680704 |dE/dxyz| = 0.000205 + 0.00000000000000 -0.00016004991457 -0.22948337272134 mn + 0.00000000000000 3.31811770945535 -0.22987488649323 h + 0.00000000000000 -3.31795765954079 -0.22986832177469 h + 0.00000000000000D+00 0.16277318154499D-03 -.10599725884448D-04 + 0.00000000000000D+00 -.11304630107256D-03 0.53015539505371D-05 + 0.00000000000000D+00 -.49726880467116D-04 0.52981750382134D-05 + cycle = 8 MP2 energy = -1150.5368819918 |dE/dxyz| = 0.000199 + 0.00000000000000 -0.00048773661391 -0.22919292721359 mn + 0.00000000000000 3.31873950023077 -0.23002010654032 h + 0.00000000000000 -3.31825176361687 -0.23001354723686 h + 0.00000000000000D+00 -.15802817885926D-03 0.14307558327719D-04 + 0.00000000000000D+00 0.10885573914354D-03 -.71702887612449D-05 + 0.00000000000000D+00 0.49172438005396D-04 -.71372682856753D-05 + cycle = 9 MP2 energy = -1150.5368801837 |dE/dxyz| = 0.000162 + 0.00000000000000 -0.00032246536914 -0.22942210834751 mn + 0.00000000000000 3.31843409112106 -0.22990551811991 h + 0.00000000000000 -3.31811162575193 -0.22989895452243 h + 0.00000000000000D+00 -.13128321624590D-03 0.54969824271685D-05 + 0.00000000000000D+00 0.76315005766769D-04 -.27587517107577D-05 + 0.00000000000000D+00 0.54968210441597D-04 -.27382272467625D-05 + cycle = 10 MP2 energy = -1150.5368805325 |dE/dxyz| = 0.000168 + 0.00000000000000 -0.00028571328330 -0.22942343230616 mn + 0.00000000000000 3.31841155959902 -0.22990485803299 h + 0.00000000000000 -3.31812584631573 -0.22989829065072 h + 0.00000000000000D+00 -.13604494108404D-03 0.64719245368575D-05 + 0.00000000000000D+00 0.79566564778144D-04 -.32461476812276D-05 + 0.00000000000000D+00 0.56478376403213D-04 -.32257790309860D-05 + cycle = 11 MP2 energy = -1150.5333458787 |dE/dxyz| = 0.047975 + 0.00000000000000 0.11875267285792 -0.24973968151924 mn + 0.00000000000000 3.24120524044535 -0.21973945154423 h + 0.00000000000000 -3.35995791330329 -0.21974744792640 h + 0.00000000000000D+00 0.38998361994652D-01 -.44870091537441D-03 + 0.00000000000000D+00 -.22654031293713D-01 0.65248139002341D-04 + 0.00000000000000D+00 -.16344330704329D-01 0.38345277488960D-03 + cycle = 12 MP2 energy = -1150.5368819531 |dE/dxyz| = 0.000060 + 0.00000000000000 -0.00015694956346 -0.22947463146705 mn + 0.00000000000000 3.31834536570898 -0.22987918482841 h + 0.00000000000000 -3.31818841614553 -0.22987276469349 h + 0.00000000000000D+00 -.45461013439776D-04 0.69552941481177D-05 + 0.00000000000000D+00 0.37666364090860D-04 -.34785579947464D-05 + 0.00000000000000D+00 0.77946492398340D-05 -.34767326163816D-05 + cycle = 13 MP2 energy = -1150.5368813654 |dE/dxyz| = 0.000026 + 0.00000000000000 0.00011982305585 -0.22967460350344 mn + 0.00000000000000 3.31815322340368 -0.22977924941605 h + 0.00000000000000 -3.31827304645954 -0.22977272807032 h + 0.54397835850624D-13 0.17650420360704D-04 -.17658162889990D-05 + -.24510325156960D-13 0.10213809158444D-05 0.88279130650975D-06 + -.29887510693664D-13 -.18671801273573D-04 0.88302283703013D-06 + cycle = 14 MP2 energy = -1150.5368803349 |dE/dxyz| = 0.000026 + 0.00000000000000 0.00002121241262 -0.22961820715570 mn + 0.00000000000000 3.31809988637007 -0.22980742417670 h + 0.00000000000000 -3.31812109878269 -0.22980094965707 h + 0.19463587941707D-13 -.21399978846372D-04 0.21609615786845D-05 + 0.00000000000000D+00 0.11055093530832D-04 -.10807888489953D-05 + -.13728930523008D-13 0.10344885333247D-04 -.10801721692759D-05 +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/gsdens b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/gsdens new file mode 100644 index 0000000..1cfe627 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/gsdens differ diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/hessapprox b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/hessapprox new file mode 100644 index 0000000..f85456e --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/hessapprox @@ -0,0 +1,14 @@ +$hessapprox + -0.240741243048D-34 -0.298690083792D-25 0.149467012359D+00 0.660660839212D-26 + -0.470093177622D-02 0.204674161524D-01 -0.601853107621D-35 -0.253422061127D-26 + -0.112372947059D-26 0.601853107621D-35 0.218297469719D-25 -0.714667725202D-01 + 0.821128415179D-02 -0.244270400134D-26 0.776996233011D-01 -0.251557881914D-26 + 0.235287341360D-02 -0.102343399717D-01 0.735662097925D-27 -0.410699750479D-02 + 0.511748598767D-02 0.000000000000D+00 0.692255051893D-26 -0.384294398869D-26 + 0.000000000000D+00 -0.135354361547D-25 0.712390701221D-27 0.000000000000D+00 + 0.244270342356D-26 -0.780002398385D-01 -0.351035237557D-02 -0.244270558422D-26 + -0.623285078086D-02 0.175412409119D-02 -0.430822646089D-26 0.842330906194D-01 + -0.204255809884D-26 0.234805836262D-02 -0.102330761807D-01 0.735514186505D-27 + -0.410428664700D-02 0.511685398406D-02 0.167465309417D-26 0.175622828437D-02 + 0.511622219662D-02 +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/job.last b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/job.last new file mode 100644 index 0000000..3367aea --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/job.last @@ -0,0 +1,1166 @@ + +OPTIMIZATION CYCLE 13 +Mon 20 Dec 10:10:04 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:10:04.297 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00011982 -0.22967460 mn 25.000 0 + 0.00000000 3.31815322 -0.22977925 h 1.000 0 + 0.00000000 -3.31827305 -0.22977273 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00011346 -0.22967819 + center of nuclear charge: 0.00000000 0.00010651 -0.22968211 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 mn 0.00000000000000 0.00011982305585 -0.22967460350344 + 2 h 0.00000000000000 3.31815322340368 -0.22977924941605 + 3 h 0.00000000000000 -3.31827304645954 -0.22977272807032 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 mn 0.00000000000005 0.00001765042036 -0.00000176581629 + 2 h -0.00000000000002 0.00000102138092 0.00000088279131 + 3 h -0.00000000000003 -0.00001867180127 0.00000088302284 + ************************************************************************* + + norm of actual CARTESIAN gradient: 2.58049E-05 + + ENERGY = -1150.5368813654 a.u.; # of cycle = 13 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 6 + FIRST criterion done: 2641923478212.95 3 + Number of structures for GDIIS interpolation: 3 + GDIIS step: 0.000201 + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000006 0.0000010 + RMS of displacement yes 0.0000670 0.0005000 + RMS of gradient yes 0.0000086 0.0005000 + MAX displacement yes 0.0001519 0.0010000 + MAX gradient yes 0.0000187 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 10:10:04.301 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:10:04.320 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00002121 -0.22961821 mn 25.000 0 + 0.00000000 3.31809989 -0.22980742 h 1.000 0 + 0.00000000 -3.31812110 -0.22980095 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00002009 -0.22962479 + center of nuclear charge: 0.00000000 0.00001886 -0.22963198 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 66 24 def-SV(P) [5s3p2d|14s9p5d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 74 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 14 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 105 67 def-SV(P) [6s4p2d3f2g|16s4p4d3f4g] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 125 77 + --------------------------------------------------------------------------- + + total number of primitive shells : 37 + total number of contracted shells : 23 + total number of cartesian basis functions : 100 + total number of SCF-basis functions : 77 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 15.377318652 + + ------------------------ + nuclear repulsion energy : 15.2195052091 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.111399E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 28 15 + + number of basis functions : 28 + number of occupied orbitals : 15 + + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : scfconv=7 + + reading orbital data $uhfmo_beta from file beta + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + mo-orthogonalization by Cholesky decomposition + + UHF mode switched on ! + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 105 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file alpha + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1150.4332569123 -1607.9063133 442.25355116 0.000D+00 0.111D-09 + exK = -51.4374602844 Coul = 493.691011448 + current damping = 1.000 + + max. resid. norm for Fia-block= 1.941D-05 for orbital 15a alpha + max. resid. fock norm = 3.832D-05 for orbital 11a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1150.4332569156 -1607.9062882 442.25352608 0.257D-05 0.705D-10 + current damping = 1.000 + + Norm of current diis error: 0.63246E-04 + max. resid. norm for Fia-block= 1.183D-05 for orbital 15a alpha + max. resid. fock norm = 2.218D-05 for orbital 11a beta + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1150.4332569181 -1607.9062759 442.25351375 0.158D-05 0.515D-10 + current damping = 0.850 + + Norm of current diis error: 0.70637E-04 + max. resid. norm for Fia-block= 2.425D-06 for orbital 15a alpha + max. resid. fock norm = 4.072D-06 for orbital 22a beta + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1150.43325691807 | + ------------------------------------------ + : kinetic energy = 1150.06944420114 : + : potential energy = -2300.50270111921 : + : virial theorem = 1.99968376026 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $uhfmo_beta will be written to file beta + + orbitals $uhfmo_alpha will be written to file alpha + + alpha: + + irrep 11a 12a 13a 14a 15a + eigenvalues H -0.97169 -0.96586 -0.96586 -0.93196 -0.51708 + eV -26.4413 -26.2826 -26.2826 -25.3602 -14.0707 + occupation 1.0000 1.0000 1.0000 1.0000 1.0000 + + irrep 16a 17a 18a 19a 20a + eigenvalues H -0.37521 -0.09748 -0.09748 -0.08456 -0.03823 + eV -10.2101 -2.6525 -2.6525 -2.3009 -1.0403 + + beta: + + irrep 7a 8a 9a 10a 11a + eigenvalues H -2.57089 -2.56880 -2.56880 -0.74485 -0.68516 + eV -69.9580 -69.9012 -69.9012 -20.2687 -18.6444 + occupation 1.0000 1.0000 1.0000 1.0000 1.0000 + + irrep 12a 13a 14a 15a 16a + eigenvalues H -0.17464 -0.07786 -0.07786 -0.03605 -0.03016 + eV -4.7523 -2.1188 -2.1188 -0.9810 -0.8207 + + + _ _ _ + IRREP alpha occ. beta occ. tr(D*D-D) + + + a 15.00000000 11.00000000 -1.37776067 + + ------------------------------------------------- + + sum 15.00000000 11.00000000 -1.37776067 + + 6.75552134 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 27.000000 -26.000000 1.000000 + a-b 4.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000509 -0.001786 -0.001277 + z -6.200064 5.970527 -0.229537 + + | dipole moment | = 0.2295 a.u. = 0.5834 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -8.978686 -8.978686 + yy 22.019714 -35.647221 -13.627507 + zz 1.423733 -10.349731 -8.925999 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 -0.000000 -0.000000 + yz -0.000138 0.000436 0.000298 + + 1/3 trace= -10.510730 + anisotropy= 4.675387 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.51708389 H = -14.07058 eV + LUMO : -0.37520965 H = -10.20998 eV + HOMO-LUMO gap: 0.14187424 H = +3.86060 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.08 seconds + total wall-time : 0.08 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 10:10:04.393 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:10:04.413 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00002121 -0.22961821 mn 25.000 0 + 0.00000000 3.31809989 -0.22980742 h 1.000 0 + 0.00000000 -3.31812110 -0.22980095 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00002009 -0.22962479 + center of nuclear charge: 0.00000000 0.00001886 -0.22963198 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 66 24 def-SV(P) [5s3p2d|14s9p5d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 74 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 14 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + unrestricted open shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 2000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 151 94 def-SV(P) [9s7p5d3f2g|11s9p7d6f4g] + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 197 122 + --------------------------------------------------------------------------- + + total number of primitive shells : 46 + total number of contracted shells : 38 + total number of cartesian basis functions : 150 + total number of SCF-basis functions : 122 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + +===============================================+ + | spin-orbital based open-shell calculation | + | using a UHF reference wave function | + +===============================================+ + spin orbital occupation: + alpha : 15 + beta : 11 + MOs are in ASCII format ! + + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : scfconv=7 + + reading orbital data $uhfmo_beta from file beta + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -240.8572 occupied | + | a 2 -29.5033 occupied | + | a 3 -25.2195 occupied | + | a 4 -25.2195 occupied | + | a 5 -25.2107 occupied | + | a 6 -4.3371 occupied | + | a 1 -240.8562 occupied | + | a 2 -29.3738 occupied | + | a 3 -25.0888 occupied | + | a 4 -25.0888 occupied | + | a 5 -25.0842 occupied | + | a 6 -3.9447 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ------------------------------------------ + orbitals in total: alpha spin beta spin + ------------------------------------------ + frozen occupied : 6 6 + active occupied : 9 5 + active virtual : 13 17 + frozen virtual : 0 0 + all together : 28 28 + ---------------------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.11E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1150.4332569180001 + Maximum orbital residual is 0.4072151922522E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 122 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.01 sec wall: 0.01 sec ratio: 1.0 + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : scfconv=7 + + reading orbital data $uhfmo_beta from file beta + orbital characterization : scfconv=7 + + EMP2 : -1150.536880334851 + EMP2 from traces: -1150.536880334851 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-02 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.53E+00 ( 1) + 2 1 0.00 0.18E+00 ( 1) + 3 1 0.00 0.68E-01 ( 1) + 4 1 0.00 0.25E-01 ( 1) + 5 1 0.00 0.21E-01 ( 1) + 6 1 0.00 0.11E-01 ( 1) + 7 1 0.00 0.39E-02 ( 1) + -------------------------------------------- + converged in 7 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-04 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.40E-02 ( 1) + 2 1 0.00 0.92E-03 ( 1) + 3 1 0.00 0.26E-03 ( 1) + 4 1 0.00 0.84E-03 ( 1) + 5 1 0.00 0.26E-03 ( 1) + 6 1 0.00 0.77E-04 ( 1) + -------------------------------------------- + converged in 6 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a (alpha) | | + | 1 - 5 | 1.0000 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9991 0.9991 0.9989 0.9965 | + | 11 - 15 | 0.9965 0.9961 0.9961 0.9930 0.9839 | + | 16 - 20 | 0.0162 0.0042 0.0042 0.0037 0.0037 | + | 21 - 23 | 0.0028 0.0022 0.0012 | + | a (beta) | | + | 1 - 5 | 1.0000 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9959 0.9958 0.9958 0.9928 | + | 11 - 15 | 0.9892 0.0106 0.0040 0.0027 0.0023 | + | 16 - 19 | 0.0023 0.0021 0.0021 0.0012 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied (alpha) : -1.61 % ( 15 a ) + virtual (alpha) : 1.62 % ( 16 a ) + occupied (beta) : -1.08 % ( 11 a ) + virtual (beta) : 1.06 % ( 12 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a (alpha) | | + | 1 - 5 | 1.0002 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9995 0.9990 0.9990 0.9989 | + | 11 - 15 | 0.9965 0.9965 0.9962 0.9962 0.9848 | + | 16 - 20 | 0.0107 0.0042 0.0042 0.0037 0.0037 | + | 21 - 22 | 0.0023 0.0021 | + | a (beta) | | + | 1 - 5 | 1.0000 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9980 0.9959 0.9958 0.9958 | + | 11 - 15 | 0.9893 0.0068 0.0038 0.0023 0.0023 | + | 16 - 19 | 0.0021 0.0021 0.0019 0.0012 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied (alpha) : -1.52 % ( 15 a ) + virtual (alpha) : 1.07 % ( 16 a ) + occupied (beta) : -1.07 % ( 11 a ) + virtual (beta) : 0.68 % ( 12 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1150.5368803349 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 22.195 22.195 in a.u. + + rotational constants + 0.00000 2.71228 2.71228 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00124282 | -0.00175192 | 0.00050910 | + | ydiplen (relax) | -0.00157257 | -0.00208167 | 0.00050910 | + | | | | | + | zdiplen (unrel) | -0.22953730 | 5.97052626 | -6.20006355 | + | zdiplen (relax) | -0.22953614 | 5.97052742 | -6.20006355 | + | | | | | + | xxqudlen (unrel) | -9.02290072 | -9.02290072 | 0.00000000 | + | xxqudlen (relax) | -9.10118195 | -9.10118195 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xyqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -13.66180582 | -35.68152031 | 22.01971449 | + | yyqudlen (relax) | -13.49870601 | -35.51842051 | 22.01971449 | + | | | | | + | yzqudlen (unrel) | 0.00029009 | 0.00042846 | -0.00013838 | + | yzqudlen (relax) | 0.00036559 | 0.00050397 | -0.00013838 | + | | | | | + | zzqudlen (unrel) | -8.97021336 | -10.39394632 | 1.42373296 | + | zzqudlen (relax) | -9.04849513 | -10.47222808 | 1.42373296 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00157257 + z -0.22953614 + + | dipole moment | = 0.22954152 a.u. = 0.58343635 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x 2.17241862 -0.00000000 -0.00000000 + y -4.42386748 0.00054839 + z 2.25144885 + + + principal axes of tensor: + + x' = ( 1.0000000, -0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000822 ) + z' = ( 0.0000000, 0.0000822, 1.0000000 ) + + < Q(x'x') > = 2.17241862 a.u. + < Q(y'y') > = -4.42386752 a.u. + < Q(z'z') > = 2.25144890 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 9.10118195 0.00000000 0.00000000 + y 35.51842051 -0.00050397 + z 10.47222808 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000201 ) + z' = ( 0.0000000, 0.0000201, 1.0000000 ) + + < x'x'> = 9.10118195 a.u. + < y'y'> = 35.51842052 a.u. + < z'z'> = 10.47222807 a.u. + + Isotropic second moment: alpha = 18.36394351 a.u. + + Anisotropy of second moment: beta = 25.75909565 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00124282 + z -0.22953730 + + | dipole moment | = 0.22954066 a.u. = 0.58343416 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x 2.29310887 -0.00000000 -0.00000000 + y -4.66524878 0.00043513 + z 2.37213990 + + + principal axes of tensor: + + x' = ( 1.0000000, -0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000618 ) + z' = ( 0.0000000, 0.0000618, 1.0000000 ) + + < Q(x'x') > = 2.29310887 a.u. + < Q(y'y') > = -4.66524880 a.u. + < Q(z'z') > = 2.37213993 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 9.02290072 0.00000000 0.00000000 + y 35.68152031 -0.00042846 + z 10.39394632 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000169 ) + z' = ( 0.0000000, 0.0000169, 1.0000000 ) + + < x'x'> = 9.02290072 a.u. + < y'y'> = 35.68152032 a.u. + < z'z'> = 10.39394631 a.u. + + Isotropic second moment: alpha = 18.36612245 a.u. + + Anisotropy of second moment: beta = 26.00022273 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 mn 2 h 3 h +dE/dx 0.1946359D-13 0.0000000D+00 -0.1372893D-13 +dE/dy -0.2139998D-04 0.1105509D-04 0.1034489D-04 +dE/dz 0.2160962D-05 -0.1080789D-05 -0.1080172D-05 + + resulting FORCE (fx,fy,fz) = (0.573D-14,0.177D-13,0.560D-12) + resulting MOMENT (mx,my,mz) = (0.200D-08,-.131D-14,-.456D-13) + + + ********************************************************************** + |maximum component of gradient| : 0.21399979E-04 (atom 1 mn) + gradient norm : 0.26347589E-04 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.34 seconds + total wall-time : 0.35 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 10:10:04.754 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = 0.5876E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1867E-04 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 13 + diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/job.start b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/job.start new file mode 100644 index 0000000..6c150fd --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 10:09:55 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/jobex.err b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/jobex.out b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/jobex.out new file mode 100644 index 0000000..ffeb330 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/jobex.out @@ -0,0 +1,13 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 +OPTIMIZATION CYCLE 6 +OPTIMIZATION CYCLE 7 +OPTIMIZATION CYCLE 8 +OPTIMIZATION CYCLE 9 +OPTIMIZATION CYCLE 10 +OPTIMIZATION CYCLE 11 +OPTIMIZATION CYCLE 12 +OPTIMIZATION CYCLE 13 diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..36879f5 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gsdn-1a-000-spndn.cao b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gsdn-1a-000-spndn.cao new file mode 100644 index 0000000..30d4df2 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gsdn-1a-000-spndn.cao differ diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..e2744f6 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/restart.cc b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/restart.cc new file mode 100644 index 0000000..a81c372 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/restart.cc @@ -0,0 +1,20 @@ +$chkbas= 4810777.80273522 +$nucrep= 15.2195052090694 +$chkaux= 365139499.456580 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 14.2749725414528 +$chkCCVPQ_ISQR= 359.979907582380 +$chkbqia= 4.35968663281875 +$chkbqij= 16.6211914104541 +$chkbqio= 3.08269496840577 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 13.8580604945847 0.00000000000000 + 0.00000000000000 0.500453866175591E-03 + 0.586243436197446E-03 0.500453866175591E-03 +$chkCPHF_VPQ_ISQR= 359.979907582380 +$end diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/statistics b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/statistics new file mode 100644 index 0000000..0fa8bfe --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/statistics @@ -0,0 +1,63 @@ +Mon 20 Dec 10:10:04 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 7.72995416402 + number of shell pairs ii,jj included : 105 + number of integral batches included : 4700 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + total energy : -1150.4332569123 + one-electron energy : -1607.9063132852 + two-electron energy : 442.25355116381 + damping factor ttr : 1.000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.257112D-05 + + weight factors dlin for linear combination of density matrices : + 1.0000000 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.678025108869E-04 + norm of simple difference density : 0.678026872251E-04 + norm of density matrix : 7.72995429593 + number of shell pairs ii,jj included : 105 + number of integral batches included : 4525 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + total energy : -1150.4332569156 + one-electron energy : -1607.9062882055 + two-electron energy : 442.25352608088 + energy increment : -0.3268E-08 + damping factor ttr : 1.000 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.158291D-05 + + weight factors dlin for linear combination of density matrices : + 1.0000000 1.6172325 + accerr= 3.052 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.464 + + norm of difference density matrix : 0.191650972338E-05 + norm of simple difference density : 0.418938395410E-04 + norm of density matrix : 7.72995438740 + number of shell pairs ii,jj included : 105 + number of integral batches included : 4090 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + total energy : -1150.4332569181 + one-electron energy : -1607.9062758821 + two-electron energy : 442.25351375495 + energy increment : -0.2499E-08 + damping factor ttr : 0.8500 diff --git a/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/time.stat b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/time.stat new file mode 100644 index 0000000..715ce54 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/003_rimp2/job_2021-12-20-09-09-55-190534-67080/time.stat @@ -0,0 +1,300 @@ +scf_energy + ridft ended normally + +real 0m0.397s +user 0m0.339s +sys 0m0.049s + +gradient + ricc2 ended normally + +real 0m0.283s +user 0m0.220s +sys 0m0.061s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.249s +user 0m0.216s +sys 0m0.027s + +gradient + ricc2 ended normally + +real 0m0.320s +user 0m0.257s +sys 0m0.059s + + +statpt + statpt ended normally + +real 0m0.012s +user 0m0.009s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.428s +user 0m0.373s +sys 0m0.042s + +gradient + ricc2 ended normally + +real 0m0.332s +user 0m0.261s +sys 0m0.065s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.008s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.525s +user 0m0.454s +sys 0m0.056s + +gradient + ricc2 ended normally + +real 0m0.320s +user 0m0.253s +sys 0m0.062s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.010s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.415s +user 0m0.350s +sys 0m0.051s + +gradient + ricc2 ended normally + +real 0m0.330s +user 0m0.258s +sys 0m0.067s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.413s +user 0m0.356s +sys 0m0.046s + +gradient + ricc2 ended normally + +real 0m0.331s +user 0m0.265s +sys 0m0.062s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.161s +user 0m0.133s +sys 0m0.024s + +gradient + ricc2 ended normally + +real 0m0.334s +user 0m0.267s +sys 0m0.063s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.306s +user 0m0.259s +sys 0m0.039s + +gradient + ricc2 ended normally + +real 0m0.337s +user 0m0.259s +sys 0m0.072s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.011s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.113s +user 0m0.094s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.333s +user 0m0.273s +sys 0m0.055s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.082s +user 0m0.067s +sys 0m0.013s + +gradient + ricc2 ended normally + +real 0m0.336s +user 0m0.261s +sys 0m0.069s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.010s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.384s +user 0m0.328s +sys 0m0.046s + +gradient + ricc2 ended normally + +real 0m0.307s +user 0m0.225s +sys 0m0.076s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.011s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.566s +user 0m0.496s +sys 0m0.055s + +gradient + ricc2 ended normally + +real 0m0.324s +user 0m0.266s +sys 0m0.051s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.008s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.083s +user 0m0.069s +sys 0m0.013s + +gradient + ricc2 ended normally + +real 0m0.339s +user 0m0.275s +sys 0m0.057s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.008s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.081s +user 0m0.065s +sys 0m0.016s + +gradient + ricc2 ended normally + +real 0m0.351s +user 0m0.266s +sys 0m0.075s + + diff --git a/tests/testfiles/flows/jobex_maker/004_options/MnH2.xyz b/tests/testfiles/flows/jobex_maker/004_options/MnH2.xyz new file mode 100644 index 0000000..956d3c3 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/MnH2.xyz @@ -0,0 +1,5 @@ +3 + +Mn 0.000000 0.000000 0.015197 +H 0.000000 1.668534 -0.189960 +H 0.000000 -1.668534 -0.189960 \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/004_options/create_and_run_flow.py b/tests/testfiles/flows/jobex_maker/004_options/create_and_run_flow.py new file mode 100644 index 0000000..2161c07 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/create_and_run_flow.py @@ -0,0 +1,23 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for jobex_maker test "001_default".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import JobexMaker + +jbx_maker = JobexMaker( + define_template="ridft", + define_parameters={"functional": None, "rijk": True, "ri": False}, +) + +ms = Molecule.from_file("MnH2.xyz") + +f = jbx_maker.make(ms, unpaired_electrons=4, charge=1) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/alpha b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/alpha new file mode 100644 index 0000000..40f3172 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/alpha @@ -0,0 +1,124 @@ +$uhfmo_alpha expanded format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.24052815365071D+03 nsaos=28 +-.99551382631351D+00-.14466242163122D-010.30945025027267D-02-.19113886252505D-02 +0.45710879056250D-030.28021644079678D-32-.67772006373817D-17-.50803707558432D-05 +-.76407415039423D-320.15216073504023D-160.15424983662544D-040.11555026512659D-34 +0.14242056094182D-170.21393000340728D-040.58224109240843D-04-.27569358740691D-20 +-.25489879456329D-17-.12095539917576D-170.10399146072874D-030.78775074532177D-04 +-.10399454605776D-20-.10543804536118D-17-.45625659808882D-180.14069661479453D-03 +0.54698901136702D-030.43385151242357D-030.54698901136702D-030.43385151242357D-03 + 2 a eigenvalue=-.29100126241798D+02 nsaos=28 +-.33353519548798D+000.10449164161618D+010.13496680464982D-010.84921986664636D-03 +0.25122175084962D-020.38577088600350D-230.23578194098822D-150.38534729396656D-04 +-.10518924625972D-220.14383908645285D-16-.13597734287241D-030.15907677661265D-25 +-.61525682326865D-170.67486698455998D-04-.52841034043216D-03-.10365048138316D-16 +-.54006821737193D-17-.10108690346973D-15-.94376992421422D-03-.23619028008613D-04 +-.39098061226213D-17-.15041511366210D-17-.38131052439762D-16-.42184882785405D-04 +-.26172051394434D-02-.23146315887865D-02-.26172051394433D-02-.23146315887865D-02 + 3 a eigenvalue=-.24807949927177D+02 nsaos=28 +0.52434899861942D-16-.19401405277981D-150.46037407877166D-150.41496203541697D-14 +0.23120429123110D-140.18905514086554D-160.99369303116004D+000.59447303543298D-10 +-.51550203736708D-160.17690791389459D-010.10305540814356D-110.77958921997726D-19 +-.46525775251461D-02-.13301257557175D-120.14172025670007D-14-.10667263332273D-15 +-.81193368491616D-040.40678187453740D-160.24909181202434D-14-.18980101624293D-14 +-.40238049000425D-160.18126691272925D-030.15344243870497D-16-.34051474814539D-14 +-.22888328007923D-030.15438082307063D-020.22888328008900D-03-.15438082307205D-02 + 4 a eigenvalue=-.24807929185889D+02 nsaos=28 +-.17176263102350D-050.59435754523003D-05-.69287404703537D-060.66744995226549D-04 +0.37602695513295D-04-.93587695769390D-16-.59439110349450D-100.99382869798459D+00 +0.25518823566890D-15-.10579848451753D-110.17228979647574D-01-.38591893566236D-18 +0.27829920432145D-12-.22236705864454D-020.23174263738324D-04-.54679150794228D-16 +0.47427078401882D-140.98916790067031D-170.41390509341876D-04-.31925903517921D-04 +-.20625555781523D-16-.10885702144781D-130.37312462641100D-17-.57021419223084D-04 +0.81564102527204D-04-.11855165315041D-030.81564102499815D-04-.11855165296573D-03 + 5 a eigenvalue=-.24807928657589D+02 nsaos=28 +-.59290300540404D-240.13565390167514D-23-.10262656937229D-22-.31473340769878D-22 +-.61534571253040D-220.99383084899862D+000.15352133040398D-24-.51321936783540D-24 +0.17221865199245D-01-.43516506016337D-240.14379552467737D-23-.21957281229605D-02 +0.71867706133393D-270.58518384078475D-230.28335384590986D-160.25636966566988D-16 +-.66157957963135D-23-.35983349979934D-160.29630199478191D-170.10688389279524D-16 +0.96705357767235D-17-.24955354303612D-23-.13573301366917D-160.11176496891998D-17 +-.11368271621684D-210.12816834790570D-21-.11455077721953D-210.12742889325239D-21 + 6 a eigenvalue=-.38097616664775D+01 nsaos=28 +-.12183617530520D+000.46113819976294D+00-.10830561335747D+01-.15646187988682D-01 +0.30932197714373D-020.18967763271131D-180.17193393878278D-15-.63230993155336D-04 +-.51719940361280D-180.89248047281986D-150.19647622468659D-030.78215613209686D-21 +0.40333502858723D-16-.10375444244153D-030.71947313142058D-03-.50921581660604D-16 +-.19571473361791D-14-.27683546605780D-160.12850185750711D-020.26663855691513D-04 +-.19208160839525D-16-.74086816768471D-15-.10442527479929D-160.47623112455690D-04 +0.40189711668186D-020.33787410018253D-020.40189711668189D-020.33787410018257D-02 + 7 a eigenvalue=-.24739778460508D+01 nsaos=28 +0.94246083044581D-15-.18601625016394D-140.17148986718423D-13-.11468928402666D-12 +-.59347924415043D-130.16925892237678D-12-.39183214928470D+000.16710894780393D-09 +-.46152312456665D-120.10683578652664D+01-.45566058227202D-090.69795738251542D-15 +-.16876891277037D-020.69001155272383D-120.16177168853949D-130.27180909727685D-15 +0.10220795426707D-030.40929684113621D-160.29425151747486D-130.14179721244405D-14 +0.10252927516937D-150.49637879944565D-050.15439111078783D-160.27331900810381D-14 +0.11730583284421D-020.16760333614982D-02-.11730583282722D-02-.16760333612579D-02 + 8 a eigenvalue=-.24739515395347D+01 nsaos=28 +0.20282833509603D-05-.36604864759866D-050.38808297556273D-04-.27044912980344D-03 +-.13978679432307D-030.10090335215788D-110.16703459539232D-090.39200780544561D+00 +-.27513604431140D-11-.45543163149158D-09-.10688975964591D+010.41608583210981D-14 +0.71945556525089D-120.16186408743881D-020.38560166348255D-040.89976272649627D-15 +-.40476996528962D-13-.69724445043190D-160.68870577443257D-040.35631091550038D-05 +0.33940004619535D-15-.94977559000766D-15-.26300800390737D-160.63639088791760D-05 +0.20044005054461D-030.28279238707896D-030.20044005154256D-030.28279238850607D-03 + 9 a eigenvalue=-.24739509855200D+01 nsaos=28 +0.23892632596373D-16-.79033958483729D-160.28925688308161D-150.26992200654852D-15 +0.17586529458025D-150.39201146624356D+000.16910730573386D-12-.10089248546407D-11 +-.10689088304853D+01-.46123901616541D-120.27516657041568D-110.16165014703743D-02 +0.72888893688448D-15-.41672707348995D-14-.12334662563946D-150.12489623451988D-15 +-.67449091160233D-14-.73873967707829D-15-.94002839390283D-15-.18256137068973D-16 +0.47112184709786D-16-.25297611152679D-14-.27866044362947D-15-.30409419608105D-15 +-.15863035230357D-14-.19310482849777D-14-.20276080390126D-15-.16763943357906D-15 + 10 a eigenvalue=-.64437745394694D+00 nsaos=28 +0.27578726591857D-02-.89202312443248D-020.33904906091423D-010.33069246190267D-02 +0.11055934895169D-020.12851485882163D-15-.32633139070614D-140.13041982720334D-02 +-.35042512558434D-150.99052766399818D-14-.39809189564436D-020.52994485055535D-18 +-.16042251984486D-150.99175881994903D-050.38278482391659D+000.53204672159906D-13 +0.23566544072267D-120.41359357070831D-130.68367474406914D+000.14439870865221D+00 +0.20069366797620D-130.88907955246586D-130.15601188276728D-130.25790403384233D+00 +-.90556270399128D-01-.77199712477842D-01-.90556270399070D-01-.77199712477793D-01 + 11 a eigenvalue=-.63272758216652D+00 nsaos=28 +-.11356437423360D-140.38140714555004D-14-.12809127678974D-13-.12488423261365D-14 +-.40873788967988D-150.31252269800107D-14-.32837582837917D-02-.16969817608524D-14 +-.85216453988836D-140.10023379185512D-010.49864826463981D-140.12887209746818D-16 +-.18041112121829D-04-.72919327202231D-17-.10382796404202D-110.36235661714321D-12 +0.82957781694228D+00-.61794625931002D-120.32277024123589D-12-.39165217065240D-12 +0.13668476029953D-120.31292525397971D+00-.23309588492599D-120.12174776258768D-12 +-.28051843860523D-01-.23906407469827D-010.28051843860578D-010.23906407469874D-01 + 12 a eigenvalue=-.63191681316829D+00 nsaos=28 +0.23394460373756D-15-.80724725142222D-150.23828312532795D-140.27070937159961D-14 +0.11368548112951D-14-.26196848805518D-15-.93573668667937D-150.34874843072773D-15 +0.29856434453544D-150.35677545750836D-14-.95337650979449D-15-.12074652895519D-18 +-.67827348371464D-17-.82871657223693D-170.10907119386362D+00-.79036281819550D+00 +0.32929649493795D-12-.23302891736634D+00-.61068217159695D-010.41142811483253D-01 +-.29813324013901D+000.12421394729833D-12-.87900979880518D-01-.23035579397447D-01 +-.18059055621322D-13-.15505948753708D-130.32174558475977D-16-.90630696385764D-16 + 13 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.13067148288411D-160.15798913398652D-15-.10667464650858D-14-.16742852256652D-14 +-.72522492805031D-15-.10300292687705D-160.36273224635022D-14-.15531645517710D-15 +0.67415640376192D-15-.11010406585939D-130.47353645472384D-15-.15335296278813D-17 +0.24449734421991D-160.21906874609231D-16-.25925690765724D+000.17660342126266D+00 +-.10143459120886D-11-.75837226078411D+000.14515617346942D+00-.97794456076188D-01 +0.66616684120946D-01-.38262198655750D-12-.28606606248927D+000.54754448623257D-01 +0.35094863123893D-130.30155497561526D-13-.25946686161440D-13-.21854677024449D-13 + 14 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.57138402916769D-150.19958787517539D-14-.64018665848471D-14-.48865981550848D-14 +-.20801368280411D-140.27119703132688D-150.24646618855355D-14-.37951170493479D-15 +-.70266497878190D-15-.73789474893889D-140.11959895700579D-140.10333438045262D-17 +-.19633853730153D-160.57564987745874D-16-.67060769350762D+00-.19682367846667D+00 +-.70347883515968D-120.25528562618570D+000.37546867147470D+00-.25296033660090D+00 +-.74243979659013D-01-.26535621950282D-120.96296446573012D-010.14163076630175D+00 +0.42070683521681D-130.36540289615287D-130.18249629918012D-140.22086986841119D-14 + 15 a eigenvalue=-.44527009272402D+00 nsaos=28 +0.13852056093892D-11-.41691046646482D-110.18530273205609D-10-.20811472846286D-10 +-.89782399714174D-11-.41569279489260D-15-.49671202106084D-010.26469656177976D-12 +0.11334813851573D-140.15168622931929D+00-.80784650342517D-12-.17141539808001D-17 +-.26714303184007D-030.55455148337281D-14-.84445045710714D-11-.37731022275398D-14 +-.85848133812458D-010.33587402235770D-14-.15102458511680D-10-.31849818712844D-11 +-.14232541898168D-14-.32386322701124D-010.12669524458735D-14-.56961493348556D-11 +-.42560653446930D+00-.36274028405659D+000.42560653443253D+000.36274028402539D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/auxbasis b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/auxbasis new file mode 100644 index 0000000..bd216a4 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/auxbasis @@ -0,0 +1,150 @@ +$jkbas +* +mn def-SV(P) +# mn (19s14p12d10f7g3h1i) / [16s13p11d9f5g3h1i] +# {4111111111111111/2111111111111/21111111111/211111111/31111/111/1} +* + 4 s + 9788.4866108 0.13660023300 + 4008.7557696 0.16334008080 + 1707.3467639 0.52938590560 + 755.53022200 0.82122527810 + 1 s + 346.99674370 1.0000000000 + 1 s + 165.19176370 1.0000000000 + 1 s + 81.395927300 1.0000000000 + 1 s + 41.442134000 1.0000000000 + 1 s + 21.761540900 1.0000000000 + 1 s + 11.760767100 1.0000000000 + 1 s + 6.5264617000 1.0000000000 + 1 s + 3.7095620000 1.0000000000 + 1 s + 2.1537198000 1.0000000000 + 1 s + 1.2735462000 1.0000000000 + 1 s + 0.76464930000 1.0000000000 + 1 s + 0.46465560000 1.0000000000 + 1 s + 0.28481860000 1.0000000000 + 1 s + 0.17550210000 1.0000000000 + 1 s + 0.10833220000 1.0000000000 + 2 p + 1463.0145205 0.39413987870 + 602.83382780 0.91905046440 + 1 p + 255.91596090 1.0000000000 + 1 p + 111.72974550 1.0000000000 + 1 p + 50.067349400 1.0000000000 + 1 p + 22.978402400 1.0000000000 + 1 p + 10.775912200 1.0000000000 + 1 p + 5.1508015000 1.0000000000 + 1 p + 2.5028391000 1.0000000000 + 1 p + 1.2328755000 1.0000000000 + 1 p + 0.61386510000 1.0000000000 + 1 p + 0.30802890000 1.0000000000 + 1 p + 0.15528930000 1.0000000000 + 1 p + 0.78409900000E-01 1.0000000000 + 2 d + 369.60918890 0.27884257680 + 151.25024570 0.96033682500 + 1 d + 64.206540500 1.0000000000 + 1 d + 28.198648800 1.0000000000 + 1 d + 12.774280500 1.0000000000 + 1 d + 5.9491702000 1.0000000000 + 1 d + 2.8379600000 1.0000000000 + 1 d + 1.3812747000 1.0000000000 + 1 d + 0.68306550000 1.0000000000 + 1 d + 0.34170200000 1.0000000000 + 1 d + 0.17213230000 1.0000000000 + 1 d + 0.86914400000E-01 1.0000000000 + 2 f + 106.38625990 0.28225855800 + 37.807641300 0.95933836910 + 1 f + 16.171535700 1.0000000000 + 1 f + 7.2306715000 1.0000000000 + 1 f + 3.4170401000 1.0000000000 + 1 f + 1.6045253000 1.0000000000 + 1 f + 0.70733480000 1.0000000000 + 1 f + 0.38576340000 1.0000000000 + 1 f + 0.19398950000 1.0000000000 + 1 f + 0.99919500000E-01 1.0000000000 + 3 g + 42.507457800 0.81593185200E-01 + 17.173096300 0.33277631560 + 7.7297774000 0.68855138800 + 1 g + 3.6090220000 0.63913962640 + 1 g + 1.7234279000 1.0000000000 + 1 g + 0.87056730000 1.0000000000 + 1 g + 0.43931090000 1.0000000000 + 1 h + 8.0012528796 1.0000000000 + 1 h + 2.6007191764 1.0000000000 + 1 h + 0.84734477000 1.0000000000 + 1 i + 4.5603442468 1.0000000000 +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/basis b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/basis new file mode 100644 index 0000000..90782ca --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/basis @@ -0,0 +1,55 @@ +$basis +* +mn def-SV(P) +# mn (14s9p5d) / [5s3p2d] {63311/531/41} +* + 6 s + 56137.009037 0.14321304702E-02 + 8429.2063943 0.10972509162E-01 + 1917.8277233 0.54382468712E-01 + 541.36230198 0.18884335129 + 176.00069142 0.38198025054 + 60.500477010 0.29156772596 + 3 s + 117.17282882 -0.10933661328 + 13.596973368 0.64305039431 + 5.5483996341 0.45848970584 + 3 s + 9.4662853530 -0.22538977259 + 1.5595006070 0.72307758657 + 0.65230205868 0.45300721536 + 1 s + 0.84003734475E-01 1.0000000000 + 1 s + 0.31256098581E-01 1.0000000000 + 5 p + 706.00497535 0.95055518167E-02 + 166.19728820 0.70356271142E-01 + 52.452061906 0.27005556982 + 18.746932862 0.52574344602 + 6.9282991622 0.34254033223 + 3 p + 3.4772204938 0.33994073736 + 1.3406906449 0.57203836254 + 0.50498803038 0.23847605831 + 4 d + 35.423264935 0.26985304111E-01 + 9.7814221451 0.14383458648 + 3.2673488767 0.36418958377 + 1.1026472189 0.48152670661 + 1 d + 0.33743205934 0.31458754360 + 1 p + 0.12765000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/beta b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/beta new file mode 100644 index 0000000..1e01d0a --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/beta @@ -0,0 +1,124 @@ +$uhfmo_beta expanded format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.24052815365071D+03 nsaos=28 +-.99551382631351D+00-.14466242163122D-010.30945025027267D-02-.19113886252505D-02 +0.45710879056250D-030.28021644079678D-32-.67772006373817D-17-.50803707558432D-05 +-.76407415039423D-320.15216073504023D-160.15424983662544D-040.11555026512659D-34 +0.14242056094182D-170.21393000340728D-040.58224109240843D-04-.27569358740691D-20 +-.25489879456329D-17-.12095539917576D-170.10399146072874D-030.78775074532177D-04 +-.10399454605776D-20-.10543804536118D-17-.45625659808882D-180.14069661479453D-03 +0.54698901136702D-030.43385151242357D-030.54698901136702D-030.43385151242357D-03 + 2 a eigenvalue=-.29100126241798D+02 nsaos=28 +-.33353519548798D+000.10449164161618D+010.13496680464982D-010.84921986664636D-03 +0.25122175084962D-020.38577088600350D-230.23578194098822D-150.38534729396656D-04 +-.10518924625972D-220.14383908645285D-16-.13597734287241D-030.15907677661265D-25 +-.61525682326865D-170.67486698455998D-04-.52841034043216D-03-.10365048138316D-16 +-.54006821737193D-17-.10108690346973D-15-.94376992421422D-03-.23619028008613D-04 +-.39098061226213D-17-.15041511366210D-17-.38131052439762D-16-.42184882785405D-04 +-.26172051394434D-02-.23146315887865D-02-.26172051394433D-02-.23146315887865D-02 + 3 a eigenvalue=-.24807949927177D+02 nsaos=28 +0.52434899861942D-16-.19401405277981D-150.46037407877166D-150.41496203541697D-14 +0.23120429123110D-140.18905514086554D-160.99369303116004D+000.59447303543298D-10 +-.51550203736708D-160.17690791389459D-010.10305540814356D-110.77958921997726D-19 +-.46525775251461D-02-.13301257557175D-120.14172025670007D-14-.10667263332273D-15 +-.81193368491616D-040.40678187453740D-160.24909181202434D-14-.18980101624293D-14 +-.40238049000425D-160.18126691272925D-030.15344243870497D-16-.34051474814539D-14 +-.22888328007923D-030.15438082307063D-020.22888328008900D-03-.15438082307205D-02 + 4 a eigenvalue=-.24807929185889D+02 nsaos=28 +-.17176263102350D-050.59435754523003D-05-.69287404703537D-060.66744995226549D-04 +0.37602695513295D-04-.93587695769390D-16-.59439110349450D-100.99382869798459D+00 +0.25518823566890D-15-.10579848451753D-110.17228979647574D-01-.38591893566236D-18 +0.27829920432145D-12-.22236705864454D-020.23174263738324D-04-.54679150794228D-16 +0.47427078401882D-140.98916790067031D-170.41390509341876D-04-.31925903517921D-04 +-.20625555781523D-16-.10885702144781D-130.37312462641100D-17-.57021419223084D-04 +0.81564102527204D-04-.11855165315041D-030.81564102499815D-04-.11855165296573D-03 + 5 a eigenvalue=-.24807928657589D+02 nsaos=28 +-.59290300540404D-240.13565390167514D-23-.10262656937229D-22-.31473340769878D-22 +-.61534571253040D-220.99383084899862D+000.15352133040398D-24-.51321936783540D-24 +0.17221865199245D-01-.43516506016337D-240.14379552467737D-23-.21957281229605D-02 +0.71867706133393D-270.58518384078475D-230.28335384590986D-160.25636966566988D-16 +-.66157957963135D-23-.35983349979934D-160.29630199478191D-170.10688389279524D-16 +0.96705357767235D-17-.24955354303612D-23-.13573301366917D-160.11176496891998D-17 +-.11368271621684D-210.12816834790570D-21-.11455077721953D-210.12742889325239D-21 + 6 a eigenvalue=-.38097616664775D+01 nsaos=28 +-.12183617530520D+000.46113819976294D+00-.10830561335747D+01-.15646187988682D-01 +0.30932197714373D-020.18967763271131D-180.17193393878278D-15-.63230993155336D-04 +-.51719940361280D-180.89248047281986D-150.19647622468659D-030.78215613209686D-21 +0.40333502858723D-16-.10375444244153D-030.71947313142058D-03-.50921581660604D-16 +-.19571473361791D-14-.27683546605780D-160.12850185750711D-020.26663855691513D-04 +-.19208160839525D-16-.74086816768471D-15-.10442527479929D-160.47623112455690D-04 +0.40189711668186D-020.33787410018253D-020.40189711668189D-020.33787410018257D-02 + 7 a eigenvalue=-.24739778460508D+01 nsaos=28 +0.94246083044581D-15-.18601625016394D-140.17148986718423D-13-.11468928402666D-12 +-.59347924415043D-130.16925892237678D-12-.39183214928470D+000.16710894780393D-09 +-.46152312456665D-120.10683578652664D+01-.45566058227202D-090.69795738251542D-15 +-.16876891277037D-020.69001155272383D-120.16177168853949D-130.27180909727685D-15 +0.10220795426707D-030.40929684113621D-160.29425151747486D-130.14179721244405D-14 +0.10252927516937D-150.49637879944565D-050.15439111078783D-160.27331900810381D-14 +0.11730583284421D-020.16760333614982D-02-.11730583282722D-02-.16760333612579D-02 + 8 a eigenvalue=-.24739515395347D+01 nsaos=28 +0.20282833509603D-05-.36604864759866D-050.38808297556273D-04-.27044912980344D-03 +-.13978679432307D-030.10090335215788D-110.16703459539232D-090.39200780544561D+00 +-.27513604431140D-11-.45543163149158D-09-.10688975964591D+010.41608583210981D-14 +0.71945556525089D-120.16186408743881D-020.38560166348255D-040.89976272649627D-15 +-.40476996528962D-13-.69724445043190D-160.68870577443257D-040.35631091550038D-05 +0.33940004619535D-15-.94977559000766D-15-.26300800390737D-160.63639088791760D-05 +0.20044005054461D-030.28279238707896D-030.20044005154256D-030.28279238850607D-03 + 9 a eigenvalue=-.24739509855200D+01 nsaos=28 +0.23892632596373D-16-.79033958483729D-160.28925688308161D-150.26992200654852D-15 +0.17586529458025D-150.39201146624356D+000.16910730573386D-12-.10089248546407D-11 +-.10689088304853D+01-.46123901616541D-120.27516657041568D-110.16165014703743D-02 +0.72888893688448D-15-.41672707348995D-14-.12334662563946D-150.12489623451988D-15 +-.67449091160233D-14-.73873967707829D-15-.94002839390283D-15-.18256137068973D-16 +0.47112184709786D-16-.25297611152679D-14-.27866044362947D-15-.30409419608105D-15 +-.15863035230357D-14-.19310482849777D-14-.20276080390126D-15-.16763943357906D-15 + 10 a eigenvalue=-.64437745394694D+00 nsaos=28 +0.27578726591857D-02-.89202312443248D-020.33904906091423D-010.33069246190267D-02 +0.11055934895169D-020.12851485882163D-15-.32633139070614D-140.13041982720334D-02 +-.35042512558434D-150.99052766399818D-14-.39809189564436D-020.52994485055535D-18 +-.16042251984486D-150.99175881994903D-050.38278482391659D+000.53204672159906D-13 +0.23566544072267D-120.41359357070831D-130.68367474406914D+000.14439870865221D+00 +0.20069366797620D-130.88907955246586D-130.15601188276728D-130.25790403384233D+00 +-.90556270399128D-01-.77199712477842D-01-.90556270399070D-01-.77199712477793D-01 + 11 a eigenvalue=-.63272758216652D+00 nsaos=28 +-.11356437423360D-140.38140714555004D-14-.12809127678974D-13-.12488423261365D-14 +-.40873788967988D-150.31252269800107D-14-.32837582837917D-02-.16969817608524D-14 +-.85216453988836D-140.10023379185512D-010.49864826463981D-140.12887209746818D-16 +-.18041112121829D-04-.72919327202231D-17-.10382796404202D-110.36235661714321D-12 +0.82957781694228D+00-.61794625931002D-120.32277024123589D-12-.39165217065240D-12 +0.13668476029953D-120.31292525397971D+00-.23309588492599D-120.12174776258768D-12 +-.28051843860523D-01-.23906407469827D-010.28051843860578D-010.23906407469874D-01 + 12 a eigenvalue=-.63191681316829D+00 nsaos=28 +0.23394460373756D-15-.80724725142222D-150.23828312532795D-140.27070937159961D-14 +0.11368548112951D-14-.26196848805518D-15-.93573668667937D-150.34874843072773D-15 +0.29856434453544D-150.35677545750836D-14-.95337650979449D-15-.12074652895519D-18 +-.67827348371464D-17-.82871657223693D-170.10907119386362D+00-.79036281819550D+00 +0.32929649493795D-12-.23302891736634D+00-.61068217159695D-010.41142811483253D-01 +-.29813324013901D+000.12421394729833D-12-.87900979880518D-01-.23035579397447D-01 +-.18059055621322D-13-.15505948753708D-130.32174558475977D-16-.90630696385764D-16 + 13 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.13067148288411D-160.15798913398652D-15-.10667464650858D-14-.16742852256652D-14 +-.72522492805031D-15-.10300292687705D-160.36273224635022D-14-.15531645517710D-15 +0.67415640376192D-15-.11010406585939D-130.47353645472384D-15-.15335296278813D-17 +0.24449734421991D-160.21906874609231D-16-.25925690765724D+000.17660342126266D+00 +-.10143459120886D-11-.75837226078411D+000.14515617346942D+00-.97794456076188D-01 +0.66616684120946D-01-.38262198655750D-12-.28606606248927D+000.54754448623257D-01 +0.35094863123893D-130.30155497561526D-13-.25946686161440D-13-.21854677024449D-13 + 14 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.57138402916769D-150.19958787517539D-14-.64018665848471D-14-.48865981550848D-14 +-.20801368280411D-140.27119703132688D-150.24646618855355D-14-.37951170493479D-15 +-.70266497878190D-15-.73789474893889D-140.11959895700579D-140.10333438045262D-17 +-.19633853730153D-160.57564987745874D-16-.67060769350762D+00-.19682367846667D+00 +-.70347883515968D-120.25528562618570D+000.37546867147470D+00-.25296033660090D+00 +-.74243979659013D-01-.26535621950282D-120.96296446573012D-010.14163076630175D+00 +0.42070683521681D-130.36540289615287D-130.18249629918012D-140.22086986841119D-14 + 15 a eigenvalue=-.44527009272402D+00 nsaos=28 +0.13852056093892D-11-.41691046646482D-110.18530273205609D-10-.20811472846286D-10 +-.89782399714174D-11-.41569279489260D-15-.49671202106084D-010.26469656177976D-12 +0.11334813851573D-140.15168622931929D+00-.80784650342517D-12-.17141539808001D-17 +-.26714303184007D-030.55455148337281D-14-.84445045710714D-11-.37731022275398D-14 +-.85848133812458D-010.33587402235770D-14-.15102458511680D-10-.31849818712844D-11 +-.14232541898168D-14-.32386322701124D-010.12669524458735D-14-.56961493348556D-11 +-.42560653446930D+00-.36274028405659D+000.42560653443253D+000.36274028402539D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/control b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/control new file mode 100644 index 0000000..9a319eb --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/control @@ -0,0 +1,74 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +mn 1 \ + basis =mn def-SV(P) \ + jkbas =mn def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$uhfmo_alpha file=alpha +$uhfmo_beta file=beta +$uhf +$alpha shells + a 1-15 ( 1 ) +$beta shells + a 1-11 ( 1 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=1.000 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$dft + functional b-p + gridsize m3 +$scfconv 7 +$scforbitalshift closedshell=.05 +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=3 + nbf(CAO)=30 + nbf(AO)=28 +$last step define +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/coord b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/coord new file mode 100644 index 0000000..bfcfeec --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-504622-69068/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/GEO_OPT_CONVERGED b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/GEO_OPT_CONVERGED new file mode 100644 index 0000000..3615469 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 28 + + energy change : actual value = -0.7490E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1008E-04 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 10:39:33 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/JobexMaker/004_options/run/job_2021-12-20-09-39-23-726355-28245 + +job.start file had been created with details about the job type: + +Mon 20 Dec 10:39:23 CET 2021 +jobex WAS CALLED AS: jobex -rijk -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/alpha b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/alpha new file mode 100644 index 0000000..695f260 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/alpha @@ -0,0 +1,230 @@ +$uhfmo_alpha scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- +# UHF total energy is -1151.8783738942 a.u. +# + 1 a eigenvalue=-.23446324728181D+03 nsaos=28 +0.99559952942997D+000.14242481916769D-01-.31156353970806D-020.14384640234219D-02 +-.68613528831657D-030.13455130127118D-160.83079517823235D-09-.10487954478679D-04 +-.60946537017159D-17-.25494011868875D-080.30649609709012D-04-.89052885562623D-18 +0.15852073445687D-07-.19467581088788D-03-.32225792944244D-040.23138610153801D-17 +0.43706495075420D-080.49270761057812D-160.21211086782169D-050.11511019024850D-03 +-.38032348773248D-17-.15374063192912D-07-.55658403767888D-16-.88559258696870D-05 +-.13767779350046D-03-.57674238430932D-04-.13767902241311D-03-.57675139252367D-04 + 2 a eigenvalue=-.27092197361060D+02 nsaos=28 +-.33255145095383D+000.10423027886161D+010.20807916875427D-01-.64978140350431D-02 +0.30522505512650D-020.47097973022860D-150.23597540529800D-07-.40962743591485D-03 +-.98544165313440D-160.10036791253093D-07-.12583368827000D-030.81146634187493D-17 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+0.11144477946137D-130.21696733811899D-04-.32500226402484D+00-.93263127640833D-14 +-.10457490252839D-030.15721916329618D+01-.22007755073740D+000.44746062023018D-13 +0.23675860957711D-040.91420107940972D-140.14908386658565D-01-.51207159904357D-01 +-.46414511738826D-130.55501273474563D-05-.10698731318966D-130.20402048465246D-02 +0.17394944459471D+000.72105380045231D+000.17396078786747D+000.72113896275506D+00 + 22 a eigenvalue=0.16951074614017D+00 nsaos=28 +-.81818280936204D-020.21058909505552D-01-.12443234979710D+00-.15389230800891D+00 +-.64049709544208D+000.20362211266070D-130.65530084984700D-06-.68497100868517D-02 +-.68818757116562D-13-.25252709343294D-050.27133662390786D-010.24045940528317D-12 +-.26797826226457D-040.33472022122735D+000.25575678005680D+00-.12489475396276D-14 +-.35489497052482D-04-.58632226078397D-14-.19828716946345D-01-.20603791869000D+00 +0.23379259297324D-130.29182637852926D-04-.46531213886298D-140.18442019311805D-01 +-.72748094490991D+000.10615644019685D+01-.72748077808746D+000.10615725617401D+01 + 23 a eigenvalue=0.35482814837614D+00 nsaos=28 +-.42571005940024D-070.48217257686556D-07-.90541100110364D-06-.49869398027202D-05 +0.16124478922977D-05-.15558301175167D-140.72050265338496D-020.65224691839227D-06 +0.55808222626519D-14-.22913048818690D-01-.19786093585911D-05-.19262949271299D-13 +0.35461683962930D+000.28917352827555D-040.26933400054552D-040.36911160883490D-13 +0.16441247510166D+00-.26234007217587D-130.13272629524066D-04-.30918535812934D-04 +-.68073095060732D-13-.20535463530015D+000.26369804865383D-13-.16799219347401D-04 +0.10097135012295D+01-.20243784043312D+01-.10097122098734D+010.20243791359713D+01 + 24 a eigenvalue=0.55330720265284D+00 nsaos=28 +-.65988598932753D-150.22433311407515D-14-.69169550590503D-14-.53710304657649D-14 +0.51007618928725D-140.80079316986025D-030.31894003485914D-140.66153902267960D-14 +-.26563477116447D-02-.10479772681204D-13-.22268262077967D-130.83262108136285D-02 +0.62569303708074D-130.82771355853660D-13-.33409579298153D-13-.74527089924313D+00 +0.48397006806134D-130.64051494427727D-04-.20152282612482D-120.20199478819788D-13 +0.10223494408310D+01-.89152382933104D-13-.87937761860763D-040.27807556778228D-12 +0.51573435772821D-13-.15654283961635D-12-.14689492175509D-130.17966492415989D-12 + 25 a eigenvalue=0.56813497940493D+00 nsaos=28 +-.17517878402478D-140.68979835920853D-14-.17924270908043D-130.38648383318419D-14 +-.48078562139179D-130.81431536691528D-080.11398428988636D-13-.59625771025784D-14 +-.28039603142984D-07-.37927815038512D-130.19663741674884D-130.87219349999604D-07 +0.15296238752263D-12-.52166665303007D-130.29466896529975D-12-.63880323279669D-04 +-.17795719331942D-13-.74237018410871D+000.48807675557868D-11-.43376682020007D-12 +0.88020430409452D-04-.48063652391445D-130.10237459275152D+01-.66783232576186D-11 +-.11497409302111D-12-.10861432772265D-120.50136711299062D-130.17162601384603D-12 + 26 a eigenvalue=0.56871520299856D+00 nsaos=28 +0.73934016472791D-03-.23130337339404D-020.94940670444849D-02-.21671261551309D-01 +0.10269445755847D-010.93661515175592D-15-.45474973401163D-070.40120105513268D-03 +-.26362375823985D-140.16000396207798D-06-.14553647657449D-020.80050860383517D-14 +-.83215606742904D-060.81930061741810D-02-.48689007880278D-010.20075191473151D-12 +0.69036446751592D-04-.48610607111466D-11-.74082552848353D+000.61554169405408D-01 +-.27953047810636D-12-.94365099164734D-040.67051188814804D-110.10218415439513D+01 +0.81141616306060D-02-.48158340173681D-030.81149774554452D-02-.48267683516950D-03 + 27 a eigenvalue=0.70701659473095D+00 nsaos=28 +0.10274802167714D-06-.27183764890208D-060.15342390593549D-050.57876198983745D-06 +-.19039805951246D-07-.57627513871950D-14-.10382423256213D-01-.41666766265763D-06 +0.16334156249798D-130.36399809320807D-010.14797121616756D-05-.76846623682514D-14 +-.21380884992421D+00-.14503810712812D-04-.90144696883397D-04-.52394395246014D-13 +-.71554516277677D+00-.31305809095933D-13-.60658687476284D-040.13944356465798D-03 +0.66389900304706D-130.11052444920780D+010.40515271083890D-130.93789014366140D-04 +0.38203943959142D+000.24706331683848D+00-.38202159508227D+00-.24707202464830D+00 + 28 a eigenvalue=0.78791266087986D+00 nsaos=28 +0.70643058408231D-02-.16969299161820D-010.11269356934210D+00-.34183617530096D+00 +0.56226743521912D-01-.87568155223209D-14-.19069609229403D-050.25212330537009D-01 +0.28144408731866D-130.68247028479725D-05-.90433710572261D-01-.79544765753112D-13 +-.34343710896119D-040.46877708185064D+000.69250940041526D+00-.46994931722802D-14 +-.83638829461989D-040.10401862792816D-13-.42377821953870D-01-.11780752561344D+01 +0.28121048855498D-140.14212673058706D-03-.13785398946749D-130.76426449911811D-01 +0.51038466100759D+00-.50672336346912D-010.51041091791688D+00-.50671098170872D-01 +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/auxbasis b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/auxbasis new file mode 100644 index 0000000..89c9b92 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/auxbasis @@ -0,0 +1,217 @@ +$jkbas +* +mn def-SV(P) +# mn (19s14p12d10f7g3h1i) / [16s13p11d9f5g3h1i] +# {4111111111111111/2111111111111/21111111111/211111111/31111/111/1} +* + 4 s + 9788.4866108 0.13660023300 + 4008.7557696 0.16334008080 + 1707.3467639 0.52938590560 + 755.53022200 0.82122527810 + 1 s + 346.99674370 1.0000000000 + 1 s + 165.19176370 1.0000000000 + 1 s + 81.395927300 1.0000000000 + 1 s + 41.442134000 1.0000000000 + 1 s + 21.761540900 1.0000000000 + 1 s + 11.760767100 1.0000000000 + 1 s + 6.5264617000 1.0000000000 + 1 s + 3.7095620000 1.0000000000 + 1 s + 2.1537198000 1.0000000000 + 1 s + 1.2735462000 1.0000000000 + 1 s + 0.76464930000 1.0000000000 + 1 s + 0.46465560000 1.0000000000 + 1 s + 0.28481860000 1.0000000000 + 1 s + 0.17550210000 1.0000000000 + 1 s + 0.10833220000 1.0000000000 + 2 p + 1463.0145205 0.39413987870 + 602.83382780 0.91905046440 + 1 p + 255.91596090 1.0000000000 + 1 p + 111.72974550 1.0000000000 + 1 p + 50.067349400 1.0000000000 + 1 p + 22.978402400 1.0000000000 + 1 p + 10.775912200 1.0000000000 + 1 p + 5.1508015000 1.0000000000 + 1 p + 2.5028391000 1.0000000000 + 1 p + 1.2328755000 1.0000000000 + 1 p + 0.61386510000 1.0000000000 + 1 p + 0.30802890000 1.0000000000 + 1 p + 0.15528930000 1.0000000000 + 1 p + 0.78409900000E-01 1.0000000000 + 2 d + 369.60918890 0.27884257680 + 151.25024570 0.96033682500 + 1 d + 64.206540500 1.0000000000 + 1 d + 28.198648800 1.0000000000 + 1 d + 12.774280500 1.0000000000 + 1 d + 5.9491702000 1.0000000000 + 1 d + 2.8379600000 1.0000000000 + 1 d + 1.3812747000 1.0000000000 + 1 d + 0.68306550000 1.0000000000 + 1 d + 0.34170200000 1.0000000000 + 1 d + 0.17213230000 1.0000000000 + 1 d + 0.86914400000E-01 1.0000000000 + 2 f + 106.38625990 0.28225855800 + 37.807641300 0.95933836910 + 1 f + 16.171535700 1.0000000000 + 1 f + 7.2306715000 1.0000000000 + 1 f + 3.4170401000 1.0000000000 + 1 f + 1.6045253000 1.0000000000 + 1 f + 0.70733480000 1.0000000000 + 1 f + 0.38576340000 1.0000000000 + 1 f + 0.19398950000 1.0000000000 + 1 f + 0.99919500000E-01 1.0000000000 + 3 g + 42.507457800 0.81593185200E-01 + 17.173096300 0.33277631560 + 7.7297774000 0.68855138800 + 1 g + 3.6090220000 0.63913962640 + 1 g + 1.7234279000 1.0000000000 + 1 g + 0.87056730000 1.0000000000 + 1 g + 0.43931090000 1.0000000000 + 1 h + 8.0012528796 1.0000000000 + 1 h + 2.6007191764 1.0000000000 + 1 h + 0.84734477000 1.0000000000 + 1 i + 4.5603442468 1.0000000000 +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$jbas +* +mn def-SV(P) +# mn (16s4p4d3f4g) / [6s4p2d3f2g] {*21111/1111/31/111/31} +* + 10 s + 12991.430000 2.1869521900 + 4434.4427820 4.8412088600 + 1593.8311840 14.105837200 + 602.40907900 23.324760100 + 239.03319800 12.903894800 + 99.367910000 -4.8140484500 + 43.169587000 11.596316700 + 19.542687000 15.528078900 + 9.1875030000 -4.5682215700 + 4.4683720000 1.3277937900 + 2 s + 2.2385930000 3.9064186500 + 1.1498090000 1.1336210500 + 1 s + 0.60240200000 0.13304378000 + 1 s + 0.32018600000 0.66670911700E-01 + 1 s + 0.17167900000 0.77429147000E-01 + 1 s + 0.92322000000E-01 0.43302462400E-01 + 1 p + 2.9030604868 1.0000000000 + 1 p + 1.0877774605 1.0000000000 + 1 p + 0.44089553360 1.0000000000 + 1 p + 0.18370647230 1.0000000000 + 3 d + 20.554591000 -0.15786753000E-01 + 6.3858320000 0.69924004300E-02 + 2.2801890000 0.10147569600E-01 + 1 d + 0.85683700000 -0.16102947900E-01 + 1 f + 4.3866167714 1.0000000000 + 1 f + 1.6871602967 1.0000000000 + 1 f + 0.67486411800 1.0000000000 + 3 g + 21.386169000 0.66361633000E-01 + 7.2374720000 0.14384409800 + 2.5679800000 0.92522924900E-01 + 1 g + 0.92612300000 0.23578660100E-01 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/basis b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/basis new file mode 100644 index 0000000..90782ca --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/basis @@ -0,0 +1,55 @@ +$basis +* +mn def-SV(P) +# mn (14s9p5d) / [5s3p2d] {63311/531/41} +* + 6 s + 56137.009037 0.14321304702E-02 + 8429.2063943 0.10972509162E-01 + 1917.8277233 0.54382468712E-01 + 541.36230198 0.18884335129 + 176.00069142 0.38198025054 + 60.500477010 0.29156772596 + 3 s + 117.17282882 -0.10933661328 + 13.596973368 0.64305039431 + 5.5483996341 0.45848970584 + 3 s + 9.4662853530 -0.22538977259 + 1.5595006070 0.72307758657 + 0.65230205868 0.45300721536 + 1 s + 0.84003734475E-01 1.0000000000 + 1 s + 0.31256098581E-01 1.0000000000 + 5 p + 706.00497535 0.95055518167E-02 + 166.19728820 0.70356271142E-01 + 52.452061906 0.27005556982 + 18.746932862 0.52574344602 + 6.9282991622 0.34254033223 + 3 p + 3.4772204938 0.33994073736 + 1.3406906449 0.57203836254 + 0.50498803038 0.23847605831 + 4 d + 35.423264935 0.26985304111E-01 + 9.7814221451 0.14383458648 + 3.2673488767 0.36418958377 + 1.1026472189 0.48152670661 + 1 d + 0.33743205934 0.31458754360 + 1 p + 0.12765000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/beta b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/beta new file mode 100644 index 0000000..df312a2 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/beta @@ -0,0 +1,230 @@ +$uhfmo_beta scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft <--- +# UHF total energy is -1151.8783738942 a.u. +# + 1 a eigenvalue=-.23446268680676D+03 nsaos=28 +0.99560253555947D+000.14232946250205D-01-.31140703787176D-020.14381246435256D-02 +-.68600822702026D-03-.28798298219483D-170.87805704257389D-09-.11049193900143D-04 +-.39340137461260D-18-.25626449020804D-080.30805724020427D-04-.14228554767407D-17 +0.15850383545709D-07-.19464786580572D-03-.31852546393028D-04-.83514411807086D-17 +0.43471385586412D-080.93497806359160D-170.17936396021880D-050.11491241156358D-03 +0.10712412689933D-16-.15359667805601D-07-.15301033916900D-16-.87082581536161D-05 +-.13761582581802D-03-.57658230007627D-04-.13761705326154D-03-.57659128919555D-04 + 2 a eigenvalue=-.27033924616509D+02 nsaos=28 +-.33271745252427D+000.10429463873706D+010.19196159838453D-01-.58443744132711D-02 +0.27377760587937D-020.52974006315598D-150.19455822634586D-07-.36561915665841D-03 +-.17551503227710D-160.47525112629055D-08-.64655641873436D-040.15992105424822D-17 +-.59385490263915D-070.73153942162448D-030.18419355973870D-030.59509693888253D-16 +-.17951182475004D-070.37517162804849D-15-.92596887496528D-04-.44648618283605D-03 +-.87565536739006D-160.57116330352178D-07-.54390971206070D-150.65074137364474D-04 +0.49805595298616D-030.23981120352667D-030.49805865540518D-030.23981649960949D-03 + 3 a eigenvalue=-.23210232414336D+02 nsaos=28 +-.12572037774186D-030.38888196335401D-03-.90043090677106D-040.12999147927617D-02 +0.54582628951771D-03-.86133076511055D-13-.73632988261187D-040.99320277305043D+00 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+$uhfmo_beta file=beta +$uhf +$alpha shells + a 1-15 ( 1 ) +$beta shells + a 1-11 ( 1 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=1.000 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$dft + functional b-p + gridsize m3 +$scfconv 7 +$scforbitalshift closedshell=.05 +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=3 + nbf(CAO)=30 + nbf(AO)=28 +$last step ridft +$jbas file=auxbasis +$last SCF energy change = -.32475782E-08 +$ssquare from ridft + 6.041 (not to be modified here) +$charge from ridft + 1.000 (not to be modified here) +$dipole from ridft + x -0.00000000000053 y -0.00020284331144 z 2.18800180217185 a.u. + | dipole | = 5.5613879124 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.49333638792918E-05 +$subenergy Etot E1 Ej Ex Ec En +-1151.878373894 -1613.696898676 498.2649497636 -51.59266058184 -1.268894874917 16.41513047532 +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/converged b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/converged new file mode 100644 index 0000000..5bcb36b --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -1151.8783738910 +$convinfo + energy change : actual value = -0.7490E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1008E-04 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/coord b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/coord new file mode 100644 index 0000000..28a19b0 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 -0.00016981012195 1.78810906940990 mn + -0.00000000000000 0.88762609104470 -1.23860073331270 h + -0.00000000000000 -0.88745628092304 -1.23873491939986 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/custodian.json b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/custodian.json new file mode 100644 index 0000000..fc330d7 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-rijk", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/energy b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/energy new file mode 100644 index 0000000..4081da9 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/energy @@ -0,0 +1,31 @@ +$energy SCF SCFKIN SCFPOT + 1 -1151.791352900 1149.458622608 -2301.249975508 + 2 -1151.791646098 1149.458906566 -2301.250552664 + 3 -1151.793026691 1149.459896931 -2301.252923622 + 4 -1151.793370989 1149.461109195 -2301.254480185 + 5 -1151.823072246 1149.569152056 -2301.392224301 + 6 -1151.829291442 1149.521218356 -2301.350509797 + 7 -1151.833642188 1149.491954441 -2301.325596629 + 8 -1151.833495938 1149.448524657 -2301.282020594 + 9 -1151.840186350 1149.444547460 -2301.284733809 + 10 -1151.843583909 1149.443426025 -2301.287009934 + 11 -1151.849849332 1149.454899534 -2301.304748865 + 12 -1151.855055228 1149.478827503 -2301.333882732 + 13 -1151.859192950 1149.507774652 -2301.366967602 + 14 -1151.862551485 1149.534961145 -2301.397512629 + 15 -1151.865334482 1149.563821916 -2301.429156397 + 16 -1151.867610500 1149.601923980 -2301.469534480 + 17 -1151.869547902 1149.655434060 -2301.524981962 + 18 -1151.871523695 1149.724303069 -2301.595826764 + 19 -1151.872757269 1149.765814219 -2301.638571488 + 20 -1151.874260314 1149.810991624 -2301.685251938 + 21 -1151.876015503 1149.860978365 -2301.736993868 + 22 -1151.877678566 1149.915728009 -2301.793406575 + 23 -1151.875916018 1150.047121713 -2301.923037731 + 24 -1151.878176850 1149.933141330 -2301.811318180 + 25 -1151.878341130 1149.949564428 -2301.827905558 + 26 -1151.878372004 1149.962492563 -2301.840864567 + 27 -1151.878373142 1149.958217322 -2301.836590465 + 28 -1151.878373891 1149.960082368 -2301.838456258 + 29 -1151.878373894 1149.959865631 -2301.838239525 +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/gradient b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/gradient new file mode 100644 index 0000000..05bcaeb --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/gradient @@ -0,0 +1,198 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -1151.7913529000 |dE/dxyz| = 0.012219 + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h + 0.64941988657996D-12 -.55426348633522D-08 -.97031556093055D-02 + 0.55164917140452D-12 0.20323822416501D-02 0.48424708851863D-02 + -.15414765690320D-12 -.20323767148769D-02 0.48424713243424D-02 + cycle = 2 SCF energy = -1151.7916460980 |dE/dxyz| = 0.011711 + 0.00000000000000 0.00000001105498 0.04811233686803 mn + 0.00000000000000 3.14900752514231 -0.36866945843032 h + 0.00000000000000 -3.14900753619729 -0.36866945978960 h + -.71241263780744D-12 0.64528406220893D-06 -.91597320386147D-02 + 0.25133160956289D-12 0.23940105237844D-02 0.45707928071933D-02 + 0.49200551638777D-12 -.23946529199172D-02 0.45707514947578D-02 + cycle = 3 SCF energy = -1151.7930266910 |dE/dxyz| = 0.007212 + 0.00000000000000 -0.00000773212057 0.16547088528719 mn + 0.00000000000000 3.11867613194666 -0.42734924537318 h + 0.00000000000000 -3.11866839982609 -0.42734822126590 h + 0.31679959521198D-12 -.18874326048729D-05 -.37846820881397D-02 + -.19696315996160D-12 0.39131688363668D-02 0.18812733613620D-02 + -.96173594163365D-12 -.39112632963111D-02 0.18817435871867D-02 + cycle = 4 SCF energy = -1151.7933709890 |dE/dxyz| = 0.007854 + 0.00000000000000 -0.00000623745725 0.29410939457671 mn + 0.00000000000000 3.07418939321456 -0.49166811145565 h + 0.00000000000000 -3.07418315575730 -0.49166786447295 h + 0.87473718109683D-13 0.38227286542777D-04 0.42247213299698D-02 + -.14251021405224D-12 0.41529717192436D-02 -.21204135852054D-02 + -.35136338875813D-12 -.41909963246858D-02 -.21274441253525D-02 + cycle = 5 SCF energy = -1151.8230722460 |dE/dxyz| = 0.033849 + 0.00000000000000 -0.00019073428994 0.13303948512139 mn + 0.00000000000000 3.09921047740685 -0.41115787378739 h + 0.00000000000000 -3.09901974311688 -0.41110819279725 h + 0.84973841316480D-12 -.32198378172924D-04 -.24224601390111D-01 + -.46920818217534D-12 -.11507236744035D-01 0.12105635012905D-01 + -.19552900597540D-12 0.11539388556202D-01 0.12114993274662D-01 + cycle = 6 SCF energy = -1151.8292914420 |dE/dxyz| = 0.032480 + 0.00000000000000 -0.00012953309921 0.30696247707185 mn + 0.00000000000000 3.06140129975567 -0.49810769056191 h + 0.00000000000000 -3.06127176665644 -0.49808136794621 h + -.24719456758926D-12 -.21618320083878D-04 -.26294551071638D-01 + 0.37979096366218D-12 -.29905671156621D-02 0.13140286551994D-01 + 0.11619201885669D-12 0.30121852862992D-02 0.13147605952922D-01 + cycle = 7 SCF energy = -1151.8336421880 |dE/dxyz| = 0.029864 + 0.00000000000000 -0.00012946087360 0.42100871305713 mn + 0.00000000000000 3.02273484373117 -0.55512701362864 h + 0.00000000000000 -3.02260538285756 -0.55510828086476 h + -.29374852759116D-12 -.20795878491920D-04 -.24242578582744D-01 + -.26587277677190D-12 0.22893637859246D-02 0.12115778366790D-01 + -.62965143169570D-12 -.22685706979200D-02 0.12124065901965D-01 + cycle = 8 SCF energy = -1151.8334959380 |dE/dxyz| = 0.021902 + 0.00000000000000 -0.00002507256937 0.45790546601897 mn + 0.00000000000000 3.12382098913787 -0.57355766296773 h + 0.00000000000000 -3.12379591656849 -0.57357438448752 h + -.58981388270094D-11 -.24841505448078D-05 -.14318308363946D-01 + -.90058626335511D-12 0.92817744709313D-02 0.71556094114636D-02 + -.76544846908182D-12 -.92792927665501D-02 0.71565316613248D-02 + cycle = 9 SCF energy = -1151.8401863500 |dE/dxyz| = 0.023100 + 0.00000000000000 -0.00011073250298 0.61217730458528 mn + 0.00000000000000 2.95909081106219 -0.65070723690492 h + 0.00000000000000 -2.95898007855924 -0.65069664911664 h + -.25450927599105D-12 -.15550666082094D-04 -.14341195943579D-01 + 0.14160284630020D-12 0.10618702219026D-01 0.71643024821717D-02 + 0.14582258156580D-12 -.10603161766470D-01 0.71717820260403D-02 + cycle = 10 SCF energy = -1151.8435839090 |dE/dxyz| = 0.022330 + 0.00000000000000 -0.00013479077048 0.68923806784627 mn + 0.00000000000000 2.87666359813154 -0.68924044211442 h + 0.00000000000000 -2.87652880736109 -0.68922420716813 h + 0.74574032631598D-12 -.20369342798048D-04 -.12680310711986D-01 + 0.19928061039870D-12 0.11355260157101D-01 0.63363272473471D-02 + -.46190727498318D-13 -.11334905753031D-01 0.63470438886932D-02 + cycle = 11 SCF energy = -1151.8498493320 |dE/dxyz| = 0.019297 + 0.00000000000000 -0.00017418379562 0.82866636883600 mn + 0.00000000000000 2.70227053570110 -0.75895863906962 h + 0.00000000000000 -2.70209635190555 -0.75893431120266 h + 0.11736036156783D-11 -.29685503061755D-04 -.92637987297558D-02 + -.23704863050046D-12 0.11050775741370D-01 0.46263181019969D-02 + -.25076311502823D-12 -.11021096835157D-01 0.46447462682147D-02 + cycle = 12 SCF energy = -1151.8550552280 |dE/dxyz| = 0.015447 + 0.00000000000000 -0.00019492491319 0.95788675034938 mn + 0.00000000000000 2.52206833891908 -0.82356786440947 h + 0.00000000000000 -2.52187341400600 -0.82354546737645 h + 0.10433507279216D-11 -.34785239759870D-04 -.65062199717561D-02 + -.38219540459273D-12 0.93759077672835D-02 0.32369202938763D-02 + -.43355777360953D-12 -.93411259611234D-02 0.32623240510155D-02 + cycle = 13 SCF energy = -1151.8591929500 |dE/dxyz| = 0.012286 + 0.00000000000000 -0.00019141053522 1.08158351640420 mn + 0.00000000000000 2.33897007041338 -0.88540702273539 h + 0.00000000000000 -2.33877865987831 -0.88540307510503 h + -.16710552650898D-11 -.32450502253646D-04 -.46872934060423D-02 + 0.44103748470158D-12 0.76984542280092D-02 0.23241696391539D-02 + 0.19235064689367D-12 -.76659956483496D-02 0.23520421679425D-02 + cycle = 14 SCF energy = -1151.8625514850 |dE/dxyz| = 0.010412 + 0.00000000000000 -0.00017584408281 1.20240284756064 mn + 0.00000000000000 2.15443040231897 -0.94580257113141 h + 0.00000000000000 -2.15425455823635 -0.94582685786790 h + -.13184399326182D-11 -.25602276648094D-04 -.22562085146940D-02 + -.49847086088536D-13 0.71104685765052D-02 0.11181661485824D-02 + -.48082647726237D-12 -.70848841310859D-02 0.11438546553869D-02 + cycle = 15 SCF energy = -1151.8653344820 |dE/dxyz| = 0.010001 + 0.00000000000000 -0.00016757179530 1.31439366722181 mn + 0.00000000000000 1.96576375775355 -1.00178806423388 h + 0.00000000000000 -1.96559618595847 -1.00183218442839 h + 0.34996147575434D-11 -.19614497431570D-04 0.11199931372945D-02 + -.84052922899955D-12 0.70146601604395D-02 -.57000289838156D-03 + -.19971873644081D-12 -.69950484199358D-02 -.54730432406267D-03 + cycle = 16 SCF energy = -1151.8676105000 |dE/dxyz| = 0.010573 + 0.00000000000000 -0.00016947915310 1.41156286192425 mn + 0.00000000000000 1.77103769561433 -1.05036975801012 h + 0.00000000000000 -1.77086821646148 -1.05041968535615 h + -.49146076799763D-12 -.16121518013397D-04 0.40946605029143D-02 + 0.73342055532842D-12 0.65868430158742D-02 -.20662687905245D-02 + -.17606432611391D-12 -.65707118491314D-02 -.20447810951503D-02 + cycle = 17 SCF energy = -1151.8695479020 |dE/dxyz| = 0.010360 + 0.00000000000000 -0.00017512534545 1.49280332488447 mn + 0.00000000000000 1.57091558183681 -1.09099090412451 h + 0.00000000000000 -1.57074045649163 -1.09103900220357 h + -.17059878769150D-11 -.13513733952795D-04 0.49021116313984D-02 + 0.34520499880384D-12 0.59734633373238D-02 -.24706732933115D-02 + -.34361099777250D-12 -.59599342990110D-02 -.24496324264484D-02 + cycle = 18 SCF energy = -1151.8715236950 |dE/dxyz| = 0.010255 + 0.00000000000000 -0.00018133744734 1.56708716650329 mn + 0.00000000000000 1.36877657668167 -1.12813481755006 h + 0.00000000000000 -1.36859523923462 -1.12817893039685 h + 0.91331880632768D-11 -.10732802378396D-04 0.37383610064649D-02 + -.58918737486582D-13 0.64926214713730D-02 -.18846178550030D-02 + -.22714229469240D-13 -.64818903684590D-02 -.18646950520955D-02 + cycle = 19 SCF energy = -1151.8727572690 |dE/dxyz| = 0.010806 + 0.00000000000000 -0.00018371764263 1.60338930302747 mn + 0.00000000000000 1.26747813124962 -1.14628625456634 h + 0.00000000000000 -1.26729441360727 -1.14632962990475 h + -.24898065783736D-12 -.91163743725265D-05 0.22783531319278D-02 + -.14048525681384D-12 0.73862348875719D-02 -.11512713354868D-02 + -.10693104588064D-12 -.73771286160810D-02 -.11325370611495D-02 + cycle = 20 SCF energy = -1151.8742603140 |dE/dxyz| = 0.012121 + 0.00000000000000 -0.00018584954656 1.64231976164127 mn + 0.00000000000000 1.16691422049179 -1.16575128496472 h + 0.00000000000000 -1.16672837094552 -1.16579505812018 h + -.55291860785607D-13 -.74206120766752D-05 0.80138145410870D-03 + -.17341446735935D-12 0.85461039112002D-02 -.41110776101238D-03 + -.12705275533776D-12 -.85386874720421D-02 -.39413262257806D-03 + cycle = 21 SCF energy = -1151.8760155030 |dE/dxyz| = 0.012615 + 0.00000000000000 -0.00018833582298 1.68366817814862 mn + 0.00000000000000 1.06707693732573 -1.18642541825657 h + 0.00000000000000 -1.06688860150304 -1.18646934133568 h + 0.54143960551793D-11 -.58268502652623D-05 -.87793170326847D-03 + -.11587364690625D-12 0.88910706675524D-02 0.42755839152076D-03 + -.63644304161050D-12 -.88852378708183D-02 0.44259905925719D-03 + cycle = 22 SCF energy = -1151.8776785660 |dE/dxyz| = 0.009267 + 0.00000000000000 -0.00019064076728 1.72960474892667 mn + 0.00000000000000 0.96875528677659 -1.20939274619993 h + 0.00000000000000 -0.96856464600960 -1.20943858417036 h + -.58055802434856D-11 -.43047849073177D-05 -.22264347046239D-02 + -.31129623085366D-12 0.62659598033077D-02 0.11023923134357D-02 + 0.00000000000000D+00 -.62616492203455D-02 0.11151715884572D-02 + cycle = 23 SCF energy = -1151.8759160180 |dE/dxyz| = 0.039768 + 0.00000000000000 -0.00019065448599 1.83811090171634 mn + 0.00000000000000 0.77857166928061 -1.26363432702667 h + 0.00000000000000 -0.77838101479491 -1.26370315613350 h + -.65288744558150D-12 -.14779885103616D-05 -.27066900037334D-02 + -.16090462081562D-13 -.28021619023938D-01 0.13474257958904D-02 + 0.24361032473279D-12 0.28023108757314D-01 0.13561508924079D-02 + cycle = 24 SCF energy = -1151.8781768500 |dE/dxyz| = 0.006509 + 0.00000000000000 -0.00018248307699 1.76458797319726 mn + 0.00000000000000 0.92835970606298 -1.22686346636468 h + 0.00000000000000 -0.92817722298628 -1.22695108827624 h + 0.15434977702380D-11 -.24247556260036D-05 0.11103948281676D-03 + -.15098103907325D-12 0.46028998794758D-02 -.63275787639290D-04 + -.23147696574673D-12 -.46004706359430D-02 -.56550763878199D-04 + cycle = 25 SCF energy = -1151.8783411300 |dE/dxyz| = 0.002827 + 0.00000000000000 -0.00017833922461 1.77853095014428 mn + 0.00000000000000 0.90348261347760 -1.23382688256793 h + 0.00000000000000 -0.90330427425328 -1.23393065044109 h + -.58190265930817D-12 -.16118236053886D-05 -.18054521593958D-04 + -.47683370072182D-13 0.19994573382669D-02 0.25257398233871D-05 + 0.12250339539901D-13 -.19978413644482D-02 0.71630545272679D-05 + cycle = 26 SCF energy = -1151.8783720040 |dE/dxyz| = 0.000775 + 0.00000000000000 -0.00017299370436 1.79011351373419 mn + 0.00000000000000 0.88388791619491 -1.23960824236121 h + 0.00000000000000 -0.88371492249084 -1.23973185536882 h + -.29348738537037D-12 -.81824091718379D-06 -.46645676910041D-04 + 0.85059555320550D-12 -.54662037905027D-03 0.17699580000740D-04 + 0.70040686344392D-13 0.54744267149879D-03 0.20141197442171D-04 + cycle = 27 SCF energy = -1151.8783731420 |dE/dxyz| = 0.000467 + 0.00000000000000 -0.00017176467335 1.78683635943309 mn + 0.00000000000000 0.88991507474517 -1.23796779383354 h + 0.00000000000000 -0.88974331007210 -1.23809514854598 h + 0.33959205131403D-12 -.80026837544684D-06 0.12769957413122D-04 + -.50100706070086D-12 0.33037047419478D-03 -.11754222736675D-04 + 0.20832863691222D-12 -.32956646542702D-03 -.96873932379460D-05 + cycle = 28 SCF energy = -1151.8783738910 |dE/dxyz| = 0.000015 + 0.00000000000000 -0.00017042401622 1.78816548089048 mn + 0.00000000000000 0.88754918513745 -1.23862998450942 h + 0.00000000000000 -0.88737876112151 -1.23876207967158 h + 0.62432853366297D-12 -.62290301752073D-06 -.22573780590651D-06 + 0.63736457100041D-13 -.94579300463173D-05 -.50333100210723D-05 + 0.87677768202982D-13 0.10084520707646D-04 -.34732025783555D-05 +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/hessapprox b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/hessapprox new file mode 100644 index 0000000..cb132f8 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/hessapprox @@ -0,0 +1,14 @@ +$hessapprox + 0.120370621524D-34 -0.491065913500D-27 0.628241753781D-01 0.699719622931D-27 + -0.813337987588D-04 0.129755735667D+00 0.240741243048D-34 -0.631088724177D-29 + 0.117855819240D-26 0.000000000000D+00 0.140296939841D-25 -0.313476292050D-01 + 0.574701217622D-01 0.256703227168D-25 0.111665771033D+00 0.154616737423D-27 + 0.107177447669D+00 -0.649936076033D-01 -0.156036687053D-26 -0.821781096862D-01 + 0.215259659536D+00 -0.601853107621D-35 -0.759278621275D-29 -0.924939411372D-28 + -0.601853107621D-35 0.590427874893D-26 -0.587701374390D-28 0.601853107621D-35 + -0.118195029429D-25 -0.314765461730D-01 -0.573887879634D-01 -0.260288599982D-25 + -0.803181418280D-01 -0.249993379824D-01 -0.594520090839D-26 0.111794688001D+00 + -0.774266978474D-27 -0.107096113870D+00 -0.647621280640D-01 0.785705461600D-27 + 0.247079879240D-01 -0.150266051932D+00 -0.412179822978D-27 0.823881259458D-01 + 0.215028179996D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/job.last b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/job.last new file mode 100644 index 0000000..d77a003 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/job.last @@ -0,0 +1,806 @@ + +OPTIMIZATION CYCLE 28 +Mon 20 Dec 10:39:32 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:39:32.828 + + + UHF modus switched on ! + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + !!!RI-K makes sense only with + + a hybrid functional. + + RI-K switched off!!! + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 28 15 + + number of basis functions : 28 + number of occupied orbitals : 15 + + + biggest AO integral is expected to be 15.377318652 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 105 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 16.4148806061 + + MOs are in ASCII format ! + + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : scfconv=7 + + reading orbital data $uhfmo_beta from file beta + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 6.277318684555706E-011 + Deviation of MOs from orthonormality 6.503289536068739E-011 + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.223173E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 15.377318652 + biggest cartesian 1st derivative AO integral is expected to be 49.911547921 + Overall gridpoints after grid construction = 16324 + + Integrated ground state density : 25.99999341110481 + + Integrated ground state spin density: 3.999998910144853 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 mn 2 h 3 h +dE/dx 0.6243285D-12 0.6373646D-13 0.8767777D-13 +dE/dy -0.6229030D-06 -0.9457930D-05 0.1008452D-04 +dE/dz -0.2257378D-06 -0.5033310D-05 -0.3473203D-05 + + resulting FORCE (fx,fy,fz) = (0.776D-12,0.369D-08,-.873D-05) + resulting MOMENT (mx,my,mz) = (0.506D-06,0.929D-12,0.213D-13) + + + exx = 0.000000 eyy = -0.000017 ezz = 0.000010 + eyz = -0.000002 exz = 0.000000 exy = -0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.10084521E-04 (atom 3 h ) + gradient norm : 0.15132294E-04 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.08 seconds + total wall-time : 0.08 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 10:39:32.905 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:39:32.927 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 -0.00017042 1.78816548 mn 25.000 0 + 0.00000000 0.88754919 -1.23862998 h 1.000 0 + 0.00000000 -0.88737876 -1.23876208 h 1.000 0 + + center of nuclear mass : 0.00000000 -0.00016138 1.68102678 + center of nuclear charge: 0.00000000 -0.00015149 1.56395352 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 mn 0.00000000000000 -0.00017042401622 1.78816548089048 + 2 h 0.00000000000000 0.88754918513745 -1.23862998450942 + 3 h 0.00000000000000 -0.88737876112151 -1.23876207967158 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 mn 0.00000000000062 -0.00000062290302 -0.00000022573781 + 2 h 0.00000000000006 -0.00000945793005 -0.00000503331002 + 3 h 0.00000000000009 0.00001008452071 -0.00000347320258 + ************************************************************************* + + norm of actual CARTESIAN gradient: 1.51323E-05 + + ENERGY = -1151.8783738910 a.u.; # of cycle = 28 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 6 + FIRST criterion done: 4467101173665.09 3 + Number of structures for GDIIS interpolation: 3 + GDIIS step: 0.000129 + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000007 0.0000010 + RMS of displacement yes 0.0000431 0.0005000 + RMS of gradient yes 0.0000050 0.0005000 + MAX displacement yes 0.0000775 0.0010000 + MAX gradient yes 0.0000101 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 10:39:32.933 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:39:32.951 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + + !!!RI-K makes sense only with a hybrid functional. + + RI-K switched off!!! + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 -0.00016981 1.78810907 mn 25.000 0 + 0.00000000 0.88762609 -1.23860073 h 1.000 0 + 0.00000000 -0.88745628 -1.23873492 h 1.000 0 + + center of nuclear mass : 0.00000000 -0.00016079 1.68097336 + center of nuclear charge: 0.00000000 -0.00015094 1.56390337 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 66 24 def-SV(P) [5s3p2d|14s9p5d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 74 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 14 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 105 67 def-SV(P) [6s4p2d3f2g|16s4p4d3f4g] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 125 77 + --------------------------------------------------------------------------- + + total number of primitive shells : 37 + total number of contracted shells : 23 + total number of cartesian basis functions : 100 + total number of SCF-basis functions : 77 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 15.377318652 + + ------------------------ + nuclear repulsion energy : 16.4151304753 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.111399E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 28 15 + + number of basis functions : 28 + number of occupied orbitals : 15 + + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : scfconv=7 + + reading orbital data $uhfmo_beta from file beta + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + mo-orthogonalization by Cholesky decomposition + + UHF mode switched on ! + + closed shell shift switched on + all occupied orbitals are shifted by 0.05000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 105 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file alpha + + + Starting SCF iterations + + Overall gridpoints after grid construction = 4586 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1151.8782587744 -1613.6970149 445.40362565 0.000D+00 0.111D-09 + Exc = -52.8614505598 Coul = 498.265076214 + Ntotal = 25.999683767 Nspin = 4.0000231827 + Na = 14.999853475 Nb = 10.999830292 + current damping = 1.000 + + max. resid. norm for Fia-block= 9.125D-06 for orbital 14a alpha + max. resid. fock norm = 1.571D-05 for orbital 23a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1151.8782587747 -1613.6967364 445.40334715 0.323D-04 0.705D-10 + Exc = -52.8614326260 Coul = 498.264779773 + Ntotal = 25.999683772 Nspin = 4.0000231831 + Na = 14.999853477 Nb = 10.999830294 + current damping = 1.000 + + Norm of current diis error: 0.11854E-04 + max. resid. norm for Fia-block= 5.442D-06 for orbital 10a beta + max. resid. fock norm = 8.059D-06 for orbital 23a alpha + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 16324 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1151.8783738942 -1613.6968987 445.40339431 0.230D-04 0.550D-10 + Exc = -52.8615554568 Coul = 498.264949764 + Ntotal = 25.999993414 Nspin = 3.9999989093 + Na = 14.999996162 Nb = 10.999997252 + current damping = 1.050 + + Norm of current diis error: 0.52922E-05 + max. resid. norm for Fia-block= 3.067D-06 for orbital 14a alpha + max. resid. fock norm = 4.933D-06 for orbital 23a alpha + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1151.87837389425 | + ------------------------------------------ + : kinetic energy = 1149.95986563104 : + : potential energy = -2301.83823952529 : + : virial theorem = 1.99833445240 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $uhfmo_beta will be written to file beta + + orbitals $uhfmo_alpha will be written to file alpha + + alpha: + + irrep 11a 12a 13a 14a 15a + eigenvalues H -0.48191 -0.47797 -0.47651 -0.45615 -0.45509 + eV -13.1135 -13.0064 -12.9667 -12.4125 -12.3838 + occupation 1.0000 1.0000 1.0000 1.0000 1.0000 + + irrep 16a 17a 18a 19a 20a + eigenvalues H -0.34121 -0.27035 -0.22633 -0.11048 -0.09504 + eV -9.2848 -7.3567 -6.1589 -3.0064 -2.5863 + + beta: + + irrep 7a 8a 9a 10a 11a + eigenvalues H -2.05247 -2.05112 -2.04466 -0.65708 -0.38970 + eV -55.8509 -55.8142 -55.6386 -17.8803 -10.6043 + occupation 1.0000 1.0000 1.0000 1.0000 1.0000 + + irrep 12a 13a 14a 15a 16a + eigenvalues H -0.33574 -0.33355 -0.32648 -0.31799 -0.28673 + eV -9.1359 -9.0764 -8.8840 -8.6529 -7.8023 + + + _ _ _ + IRREP alpha occ. beta occ. tr(D*D-D) + + + a 15.00000000 11.00000000 -1.02057894 + + ------------------------------------------------- + + sum 15.00000000 11.00000000 -1.02057894 + + 6.04115787 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 27.000000 -26.000000 1.000000 + a-b 4.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y -0.004075 0.003873 -0.000203 + z 42.225391 -40.037389 2.188002 + + | dipole moment | = 2.1880 a.u. = 5.5613 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -8.592420 -8.592420 + yy 1.575459 -10.771269 -9.195810 + zz 83.001947 -86.324650 -3.322702 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz -0.007682 0.007141 -0.000541 + + 1/3 trace= -7.036978 + anisotropy= 5.595864 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38969603 H = -10.60417 eV + LUMO : -0.34120744 H = -9.28473 eV + HOMO-LUMO gap: 0.04848859 H = +1.31944 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.08 seconds + total wall-time : 0.08 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 10:39:33.024 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.7490E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1008E-04 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 28 + diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/job.start b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/job.start new file mode 100644 index 0000000..32dacbd --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 10:39:23 CET 2021 +jobex WAS CALLED AS: jobex -rijk -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/jobex.out b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/jobex.out new file mode 100644 index 0000000..21dbc11 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/jobex.out @@ -0,0 +1,28 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 +OPTIMIZATION CYCLE 6 +OPTIMIZATION CYCLE 7 +OPTIMIZATION CYCLE 8 +OPTIMIZATION CYCLE 9 +OPTIMIZATION CYCLE 10 +OPTIMIZATION CYCLE 11 +OPTIMIZATION CYCLE 12 +OPTIMIZATION CYCLE 13 +OPTIMIZATION CYCLE 14 +OPTIMIZATION CYCLE 15 +OPTIMIZATION CYCLE 16 +OPTIMIZATION CYCLE 17 +OPTIMIZATION CYCLE 18 +OPTIMIZATION CYCLE 19 +OPTIMIZATION CYCLE 20 +OPTIMIZATION CYCLE 21 +OPTIMIZATION CYCLE 22 +OPTIMIZATION CYCLE 23 +OPTIMIZATION CYCLE 24 +OPTIMIZATION CYCLE 25 +OPTIMIZATION CYCLE 26 +OPTIMIZATION CYCLE 27 +OPTIMIZATION CYCLE 28 diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/statistics b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/statistics new file mode 100644 index 0000000..0965014 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 10:39:32 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 7.70614688910 + total energy : -1151.8782587744 + one-electron energy : -1613.6970149039 + two-electron energy : 445.40362565414 + damping factor ttr : 1.000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 0.99999986 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.322903607820E-04 + norm of simple difference density : 0.323074769671E-04 + norm of density matrix : 7.70614584367 + total energy : -1151.8782587747 + one-electron energy : -1613.6967363966 + two-electron energy : 445.40334714657 + energy increment : -0.2990E-09 + damping factor ttr : 1.000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 0.99999987 1.3746692 + accerr= 2.760 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.495 + + norm of difference density matrix : 0.230410848176E-04 + norm of simple difference density : 0.260239190678E-04 + norm of density matrix : 7.70614585355 + total energy : -1151.8783738942 + one-electron energy : -1613.6968986764 + two-electron energy : 445.40339430682 + energy increment : -0.9845E-10 + damping factor ttr : 1.050 diff --git a/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/time.stat b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/time.stat new file mode 100644 index 0000000..6f1b413 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/004_options/job_2021-12-20-09-39-23-726355-28245/time.stat @@ -0,0 +1,623 @@ +scf_energy + ridft ended normally + +real 0m0.248s +user 0m0.182s +sys 0m0.057s + +gradient + rdgrad ended normally + +real 0m0.085s +user 0m0.079s +sys 0m0.005s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.196s +user 0m0.151s +sys 0m0.037s + + +gradient + rdgrad ended normally + +real 0m0.084s +user 0m0.073s +sys 0m0.010s + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.009s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.245s +user 0m0.169s +sys 0m0.066s + + +gradient + rdgrad ended normally + +real 0m0.086s +user 0m0.076s +sys 0m0.010s + +statpt + statpt ended normally + +real 0m0.012s +user 0m0.009s +sys 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0m0.116s +user 0m0.089s +sys 0m0.023s + + +gradient + rdgrad ended normally + +real 0m0.086s +user 0m0.074s +sys 0m0.012s + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.008s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.082s +user 0m0.061s +sys 0m0.018s + + diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/create_and_run_flow.py b/tests/testfiles/flows/jobex_maker/005_rimp2_options/create_and_run_flow.py new file mode 100644 index 0000000..a27ac88 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/create_and_run_flow.py @@ -0,0 +1,25 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for jobex_maker test "001_default".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import JobexMaker + +jbx_maker = JobexMaker.rimp2( + define_parameters={"title": "H2"}, + datagroups={"dummy": "hello"}, + rijk=True, + basis="def2-SVP", +) + +ms = Molecule.from_file("h2.xyz") + +f = jbx_maker.make(ms) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/h2.xyz b/tests/testfiles/flows/jobex_maker/005_rimp2_options/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/auxbasis b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/auxbasis new file mode 100644 index 0000000..b7a5b6f --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def2-SVP +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/basis b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/control b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/control new file mode 100644 index 0000000..b941d50 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/control @@ -0,0 +1,73 @@ +$redund_inp + metric 3 +$coord file=coord +$title +H2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + cbas =h def2-SVP \ + jkbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 2000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step define +$dummy hello +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/coord b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/mos b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/mos new file mode 100644 index 0000000..5151ee5 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-464124-30371/mos @@ -0,0 +1,8 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> H2 <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=10 +0.31389406340054D+000.26760707184128D+000.00000000000000D+000.00000000000000D+00 +0.47184478546569D-150.31389406340054D+000.26760707184128D+000.00000000000000D+00 +0.00000000000000D+000.37562400073660D-15 +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/CCl0o-1--1---0 b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/CCl0o-1--1---0 new file mode 100644 index 0000000..9e9d6a6 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/CPHF_GINTRHS.001 b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/CPHF_GINTRHS.001 new file mode 100644 index 0000000..e89aac7 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/GEO_OPT_CONVERGED b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/GEO_OPT_CONVERGED new file mode 100644 index 0000000..95a0923 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/GEO_OPT_CONVERGED @@ -0,0 +1,22 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + + +Job ended at Mon 20 Dec 10:54:52 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/JobexMaker/005_rimp2_options/run/job_2021-12-20-09-54-51-513375-50373 + +job.start file had been created with details about the job type: + +Mon 20 Dec 10:54:51 CET 2021 +jobex WAS CALLED AS: jobex -rijk -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/auxbasis b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/auxbasis new file mode 100644 index 0000000..b7a5b6f --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def2-SVP +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/basis b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/control b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/control new file mode 100644 index 0000000..27cd8e3 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/control @@ -0,0 +1,84 @@ +$redund_inp + metric 3 +$coord file=coord +$title +H2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + cbas =h def2-SVP \ + jkbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 2000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$last SCF energy change = 0.65773644E-07 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000000 y -0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.73160079E-07 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.36147338372487E-06 +$subenergy Etot E1 Ej Ex En +-1.128926982575 -2.486539200953 1.309237662634 -.6546188313171 0.7029933870606 +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/converged b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/converged new file mode 100644 index 0000000..c22838a --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -1.1552678665 +$convinfo + energy change : actual value = -0.6600E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.5991E-05 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/coord b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/coord new file mode 100644 index 0000000..4dae88f --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.71124424383373 h + 0.00000000000000 0.00000000000000 0.71124424383373 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/custodian.json b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/custodian.json new file mode 100644 index 0000000..4772a55 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/custodian.json @@ -0,0 +1,25 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-rijk", + "-level", + "cc2", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/energy b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/energy new file mode 100644 index 0000000..499681b --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.128914600410 1.09785820 -2.22677280 -.2623754963791E-01 + 2 -1.128821452680 1.07951889 -2.20834034 -.2640432114217E-01 + 3 -1.128924419634 1.08615557 -2.21507999 -.2634338082896E-01 + 4 -1.128927048349 1.08643427 -2.21536132 -.2634081817625E-01 + 5 -1.128926982575 1.08643054 -2.21535752 -.2634089133633E-01 +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/gradient b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/gradient new file mode 100644 index 0000000..7a0a087 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/gradient @@ -0,0 +1,27 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1551521500 |dE/dxyz| = 0.013767 + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h + 0.00000000000000D+00 0.00000000000000D+00 0.97348712646730D-02 + 0.00000000000000D+00 0.00000000000000D+00 -.97348712646726D-02 + cycle = 2 MP2 energy = -1.1552257738 |dE/dxyz| = 0.007959 + 0.00000000000000 0.00000000000000 -0.71866840864088 h + 0.00000000000000 0.00000000000000 0.71866840864088 h + 0.00000000000000D+00 0.00000000000000D+00 -.56277381716943D-02 + 0.00000000000000D+00 0.00000000000000D+00 0.56277381716942D-02 + cycle = 3 MP2 energy = -1.1552678005 |dE/dxyz| = 0.000321 + 0.00000000000000 0.00000000000000 -0.71153611684637 h + 0.00000000000000 0.00000000000000 0.71153611684637 h + 0.00000000000000D+00 0.00000000000000D+00 -.22685574501535D-03 + 0.00000000000000D+00 0.00000000000000D+00 0.22685574501569D-03 + cycle = 4 MP2 energy = -1.1552678665 |dE/dxyz| = 0.000008 + 0.00000000000000 0.00000000000000 -0.71123653591850 h + 0.00000000000000 0.00000000000000 0.71123653591850 h + 0.00000000000000D+00 0.00000000000000D+00 0.59909096672417D-05 + 0.00000000000000D+00 0.00000000000000D+00 -.59909096670197D-05 + cycle = 5 MP2 energy = -1.1552678739 |dE/dxyz| = 0.000001 + 0.00000000000000 0.00000000000000 -0.71124424383373 h + 0.00000000000000 0.00000000000000 0.71124424383373 h + 0.00000000000000D+00 0.00000000000000D+00 -.64303304492253D-06 + 0.00000000000000D+00 0.00000000000000D+00 0.64303304442292D-06 +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/gsdens b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/gsdens new file mode 100644 index 0000000..ff13e3c Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/gsdens differ diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/hessapprox b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/hessapprox new file mode 100644 index 0000000..34d5122 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/hessapprox @@ -0,0 +1,8 @@ +$hessapprox + 0.131777474290D-81 0.000000000000D+00 0.131777474290D-81 0.000000000000D+00 + 0.000000000000D+00 0.388620624712D+00 0.632531876594D-80 0.000000000000D+00 + 0.000000000000D+00 -0.759645419661D-64 0.000000000000D+00 0.632531876594D-80 + 0.000000000000D+00 0.000000000000D+00 -0.759645419661D-64 0.000000000000D+00 + 0.000000000000D+00 -0.388620624712D+00 0.000000000000D+00 0.000000000000D+00 + 0.388620624712D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/job.last b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/job.last new file mode 100644 index 0000000..bce714a --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/job.last @@ -0,0 +1,1053 @@ + +OPTIMIZATION CYCLE 4 +Mon 20 Dec 10:54:52 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:54:52.095 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.71123654 h 1.000 0 + 0.00000000 0.00000000 0.71123654 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 h 0.00000000000000 0.00000000000000 -0.71123653591850 + 2 h 0.00000000000000 0.00000000000000 0.71123653591850 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 h 0.00000000000000 0.00000000000000 0.00000599090967 + 2 h 0.00000000000000 0.00000000000000 -0.00000599090967 + ************************************************************************* + + norm of actual CARTESIAN gradient: 8.47243E-06 + + ENERGY = -1.1552678665 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 5 + FIRST criterion done: 618291783832263. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000011 + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000001 0.0000010 + RMS of displacement yes 0.0000045 0.0005000 + RMS of gradient yes 0.0000035 0.0005000 + MAX displacement yes 0.0000077 0.0010000 + MAX gradient yes 0.0000060 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 10:54:52.099 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:54:52.119 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + H2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.71124424 h 1.000 0 + 0.00000000 0.00000000 0.71124424 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def2-SVP [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.702993387061 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6700350039107E-03 largest = 3.665103959888 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.1289269825742 -2.4865396333 0.65461926371 0.000D+00 0.333D-09 + RI-K =-0.654619263705 Coul = 1.30923852741 + current damping = 0.300 + + max. resid. norm for Fia-block= 8.538D-07 for orbital 1a + max. resid. fock norm = 5.866D-06 for orbital 10a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1289269825752 -2.4865393241 0.65461895448 0.988D-07 0.211D-09 + RI-K =-0.654618954476 Coul = 1.30923790895 + current damping = 0.300 + + Norm of current diis error: 0.11046E-05 + max. resid. norm for Fia-block= 3.212D-07 for orbital 1a + max. resid. fock norm = 1.488D-06 for orbital 4a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1289269825754 -2.4865392010 0.65461883132 0.408D-07 0.163D-09 + RI-K =-0.654618831317 Coul = 1.30923766263 + current damping = 0.150 + + Norm of current diis error: 0.29147E-06 + max. resid. norm for Fia-block= 8.827D-08 for orbital 1a + max. resid. fock norm = 3.615D-07 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + H2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.12892698258 | + ------------------------------------------ + : kinetic energy = 1.08643053585 : + : potential energy = -2.21535751843 : + : virial theorem = 1.96235678004 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.58865 0.19519 0.48268 0.95252 1.42072 + eV -16.0181 5.3114 13.1345 25.9196 38.6602 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.42072 2.08426 2.21308 2.21308 3.72438 + eV 38.6602 56.7161 60.2213 60.2213 101.3462 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.524201 -1.524201 + yy 0.000000 -1.524201 -1.524201 + zz 1.011737 -2.091257 -1.079520 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -1.375974 + anisotropy= 0.444681 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.58865079 H = -16.01801 eV + LUMO : 0.19518753 H = +5.31133 eV + HOMO-LUMO gap: 0.78383831 H = +21.32934 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 10:54:52.138 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 10:54:52.157 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.71124424 h 1.000 0 + 0.00000000 0.00000000 0.71124424 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + H2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 2000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def2-SVP [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1289269825750 + Maximum orbital residual is 0.3614733837249E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.155267873911 + EMP2 from traces: -1.155267873911 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.23E-01 ( 1) + 2 1 0.00 0.62E-16 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9820 0.0095 0.0037 0.0019 0.0019 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.90 % ( 1 a ) + virtual : 0.47 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9821 0.0095 0.0037 0.0019 0.0019 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.90 % ( 1 a ) + virtual : 0.47 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1552678739 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.020 1.020 in a.u. + + rotational constants + 0.00000 59.03086 59.03086 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.52570055 | -1.52570055 | 0.00000000 | + | xxqudlen (relax) | -1.50717459 | -1.50717459 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xyqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.52570055 | -1.52570055 | 0.00000000 | + | yyqudlen (relax) | -1.50717459 | -1.50717459 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.09044454 | -2.10218129 | 1.01173675 | + | zzqudlen (relax) | -1.08238906 | -2.09412581 | 1.01173675 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.21239276 -0.00000000 -0.00000000 + y -0.21239276 -0.00000000 + z 0.42478553 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.21239276 a.u. + < Q(y'y') > = -0.21239276 a.u. + < Q(z'z') > = 0.42478553 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.50717459 0.00000000 0.00000000 + y 1.50717459 0.00000000 + z 2.09412581 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.50717459 a.u. + < y'y'> = 1.50717459 a.u. + < z'z'> = 2.09412581 a.u. + + Isotropic second moment: alpha = 1.70282500 a.u. + + Anisotropy of second moment: beta = 0.58695122 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.21762800 -0.00000000 -0.00000000 + y -0.21762800 -0.00000000 + z 0.43525601 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.21762800 a.u. + < Q(y'y') > = -0.21762800 a.u. + < Q(z'z') > = 0.43525601 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.52570055 0.00000000 0.00000000 + y 1.52570055 0.00000000 + z 2.10218129 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.52570055 a.u. + < y'y'> = 1.52570055 a.u. + < z'z'> = 2.10218129 a.u. + + Isotropic second moment: alpha = 1.71786080 a.u. + + Anisotropy of second moment: beta = 0.57648074 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.6430330D-06 0.6430330D-06 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,-.500D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.64303304E-06 (atom 1 h ) + gradient norm : 0.90938605E-06 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 10:54:52.186 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.6600E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.5991E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/job.start b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/job.start new file mode 100644 index 0000000..6bd8246 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 10:54:51 CET 2021 +jobex WAS CALLED AS: jobex -rijk -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/jobex.err b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/jobex.out b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mos b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mos new file mode 100644 index 0000000..40e3b63 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> H2 <--- +# SCF total energy is -1.1289269826 a.u. +# + 1 a eigenvalue=-.58865078780253D+00 nsaos=10 +0.40317390136659D+000.17632249778824D+00-.12836935710449D-150.11735662128409D-16 +0.21379749628336D-010.40317390136659D+000.17632249778823D+000.13664270005156D-15 +0.13487186516004D-15-.21379749628336D-01 + 2 a eigenvalue=0.19518752626915D+00 nsaos=10 +0.14556983765361D+000.19139126184984D+01-.42006491079294D-15-.51352247061695D-16 +0.42031179205253D-02-.14556983765361D+00-.19139126184984D+010.45863280756829D-15 +0.75581514639264D-160.42031179205249D-02 + 3 a eigenvalue=0.48268037320445D+00 nsaos=10 +-.70498620007601D+000.72719029224095D+000.34580312185703D-150.19738127829509D-15 +-.12232420695464D-01-.70498620007601D+000.72719029224095D+00-.29600551839857D-15 +0.13528376057696D-150.12232420695464D-01 + 4 a eigenvalue=0.95251956406854D+00 nsaos=10 +-.87549257746383D+000.15811559651366D+01-.19689704582334D-150.27311547178794D-16 +0.32733589510274D+000.87549257746383D+00-.15811559651366D+010.33900671614357D-15 +-.18752844681147D-150.32733589510274D+00 + 5 a eigenvalue=0.14207236444988D+01 nsaos=10 +-.26083012229949D-150.34652877061728D-150.37652666458228D+000.45190414657890D+00 +0.26384170144272D-15-.10978145831510D-150.10338911854304D-150.37652666458228D+00 +0.45190414657890D+00-.20713229012883D-15 + 6 a eigenvalue=0.14207236444988D+01 nsaos=10 +0.29880719771519D-15-.18318590923177D-150.45190414657890D+00-.37652666458228D+00 +-.24335837639506D-15-.10827164321525D-160.22619414678234D-150.45190414657890D+00 +-.37652666458228D+000.17236393105427D-15 + 7 a eigenvalue=0.20842631030586D+01 nsaos=10 +0.41315498442319D+00-.20836535956225D+00-.50906025073419D-15-.18411864344113D-14 +-.69492246601170D+000.41315498442319D+00-.20836535956225D+000.11075403498897D-14 +0.26994437367069D-140.69492246601170D+00 + 8 a eigenvalue=0.22130751003189D+01 nsaos=10 +0.96320353917745D-15-.92960946383716D-160.21846386296377D-020.94926647583819D+00 +-.15366077653956D-140.90158159810177D-15-.62468927981279D-15-.21846386296363D-02 +-.94926647583819D+000.18953615699181D-14 + 9 a eigenvalue=0.22130751003189D+01 nsaos=10 +-.16098233857065D-14-.16653345369377D-150.94926647583819D+00-.21846386296369D-02 +-.20816681711722D-140.26645352591004D-14-.13322676295502D-14-.94926647583819D+00 +0.21846386296367D-02-.91593399531575D-15 + 10 a eigenvalue=0.37243752201284D+01 nsaos=10 +0.24038495145018D+01-.63761695776012D-010.78578389375286D-15-.59317381241101D-16 +0.19354010092353D+01-.24038495145018D+010.63761695776011D-01-.79694259676909D-15 +0.67169792120284D-160.19354010092353D+01 +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..7a41565 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..ff13e3c Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/restart.cc b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/restart.cc new file mode 100644 index 0000000..517a039 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 2.95224180461063 +$nucrep= 0.702993387060559 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 6.48036802964361 +$chkCCVPQ_ISQR= 54.1183385490862 +$chkbqia= 0.770177202561460 +$chkbqij= 0.654597333224446 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.92841558164283 0.00000000000000 + 0.00000000000000 0.111423769296443E-03 + 0.323168818337694E-03 0.111423769296443E-03 +$chkCPHF_VPQ_ISQR= 57.1220070827822 +$end diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/statistics b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/statistics new file mode 100644 index 0000000..0258e62 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/statistics @@ -0,0 +1,48 @@ +Mon 20 Dec 10:54:52 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> H2 <--- + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.641048024717 + total energy : -1.1289269825742 + one-electron energy : -2.4865396333402 + two-electron energy : 0.65461926370536 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.987877D-07 + + weight factors dlin for linear combination of density matrices : + 0.99999938 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.711510798543E-06 + norm of simple difference density : 0.815183409663E-06 + norm of density matrix : 0.641047626782 + total energy : -1.1289269825752 + one-electron energy : -2.4865393241118 + two-electron energy : 0.65461895447603 + energy increment : -0.9817E-12 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.407794D-07 + + weight factors dlin for linear combination of density matrices : + 0.99999911 1.4103765 + accerr= 2.800 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.490 + + norm of difference density matrix : 0.150255981542E-07 + norm of simple difference density : 0.338562022858E-06 + norm of density matrix : 0.641047455865 + total energy : -1.1289269825754 + one-electron energy : -2.4865392009530 + two-electron energy : 0.65461883131707 + energy increment : -0.1263E-12 + damping factor ttr : 0.1500 diff --git a/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/time.stat b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/time.stat new file mode 100644 index 0000000..5b04db1 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/005_rimp2_options/job_2021-12-20-09-54-51-513375-50373/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.033s +user 0m0.018s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.041s +user 0m0.027s +sys 0m0.014s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.008s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.030s +user 0m0.016s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.041s +user 0m0.021s +sys 0m0.019s + + +statpt + statpt ended normally + +real 0m0.012s +user 0m0.008s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.031s +user 0m0.019s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.038s +user 0m0.019s +sys 0m0.018s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.008s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.029s +user 0m0.017s +sys 0m0.011s + +gradient + ricc2 ended normally + +real 0m0.039s +user 0m0.024s +sys 0m0.014s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.008s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.027s +user 0m0.019s +sys 0m0.008s + +gradient + ricc2 ended normally + +real 0m0.038s +user 0m0.021s +sys 0m0.017s + + diff --git a/tests/testfiles/flows/jobex_maker/006_riper/create_and_run_flow.py b/tests/testfiles/flows/jobex_maker/006_riper/create_and_run_flow.py new file mode 100644 index 0000000..b049820 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/create_and_run_flow.py @@ -0,0 +1,25 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for jobex_maker test "006_riper".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Structure + +from nagare.flows import JobexMaker + +jbx_maker = JobexMaker( + define_template="ridft", + db_file="fake.yaml", + max_cycles=30, + jobex_options=["-time"], +) + +ms = Structure.from_file("si.cif") + +f = jbx_maker.make(ms, periodicity="1D", nkpoints=[2]) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/auxbasis b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/auxbasis new file mode 100644 index 0000000..783651c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/auxbasis @@ -0,0 +1,44 @@ +$jbas +* +si def-SV(P) +# si (12s6p5d1f1g) / [5s3p2d1f1g] {81111/411/41/1/1} +* + 8 s + 2611.0442760 1.5648835500 + 778.10695400 4.0117092700 + 251.33454900 9.9187201100 + 87.771603000 7.6958945400 + 33.016055000 -0.83505215800 + 13.308963000 1.7422509300 + 5.7111060000 4.7568327100 + 2.5873340000 1.2476416900 + 1 s + 1.2252720000 -0.32562388100 + 1 s + 0.59965700000 0.17914315900 + 1 s + 0.29948700000 0.24619213700 + 1 s + 0.15060100000 0.94501321100E-01 + 4 p + 24.371195230 -0.21777484000E-01 + 8.2654247388 0.89232320800E-01 + 3.0515808635 -0.83873206900E-01 + 1.2027627277 0.80710819500E-01 + 1 p + 0.49409266983 1.0000000000 + 1 p + 0.20587194577 1.0000000000 + 4 d + 16.833774000 -0.27586368200E-01 + 5.0608710000 0.93937138800E-03 + 1.6763950000 0.14697217600E-01 + 0.59142800000 -0.47736578500E-01 + 1 d + 0.21328000000 -0.25546889600E-01 + 1 f + 0.63926940639 1.0000000000 + 1 g + 0.70000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/basis b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/basis new file mode 100644 index 0000000..c5660f6 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/basis @@ -0,0 +1,33 @@ +$basis +* +si def-SV(P) +# si (10s7p1d) / [4s3p1d] {5311/511/1} +* + 5 s + 6903.7118686 0.13373962995E-02 + 1038.4346419 0.99966546241E-02 + 235.87581480 0.44910165101E-01 + 66.069385169 0.11463638540 + 20.247945761 0.10280063858 + 3 s + 34.353481730 0.70837285010E-01 + 3.6370788192 -0.43028836252 + 1.4002048599 -0.41382774969 + 1 s + 0.20484414805 1.0000000000 + 1 s + 0.77994095468E-01 1.0000000000 + 5 p + 179.83907373 0.61916656462E-02 + 41.907258846 0.43399431982E-01 + 12.955294367 0.15632019351 + 4.4383267393 0.29419996982 + 1.5462247904 0.23536823814 + 1 p + 0.35607612302 1.0000000000 + 1 p + 0.10008513762 1.0000000000 + 1 d + 0.35000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/control b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/control new file mode 100644 index 0000000..8bff128 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/control @@ -0,0 +1,74 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +si 1-2 \ + basis =si def-SV(P) \ + jbas =si def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-14 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=38 + nbf(AO)=36 +$last step define +$dft + functional b-p + gridsize m3 +$periodic 1 +$cell + 7.307523019370594 +$kpoints + nkpoints 2 +$riper + sigma 0.01 +$optcell +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/coord b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/coord new file mode 100644 index 0000000..6db1faf --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/coord @@ -0,0 +1,6 @@ +$coord + 2.10950019117150 1.49164189009169 3.65376150968530 si + 0.00000000000000 0.00000000000000 0.00000000000000 si +$periodic 3 +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/mos b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/mos new file mode 100644 index 0000000..d094e55 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-418875-47863/mos @@ -0,0 +1,144 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.68807691210799D+02 nsaos=36 +-.70360121633653D+000.13066460613056D-010.34949115620108D-02-.43119970804931D-02 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+0.13179605027703D-150.35521313716927D-150.11378453923326D-140.65117593797189D-15 +0.48475004219526D+00-.49650178045291D+00-.77174564270083D-010.19126637661675D-01 +-.19590322488868D-01-.30450537369876D-02-.23612185140551D-020.24184612567727D-02 +0.37591747108091D-03-.17594344263694D-050.57940426393591D-05-.69499056675577D-05 +-.11682645077821D-050.63517808418279D-050.53560832232815D-16-.45082446341661D-15 +-.38804218405694D-15-.35806945578285D-15-.48475004219725D+000.49650178045169D+00 +0.77174564271095D-01-.19126637661751D-010.19590322488821D-010.30450537370248D-02 +0.23612185140666D-02-.24184612567662D-02-.37591747109059D-03-.17594344263098D-05 +0.57940426393664D-05-.69499056675495D-05-.11682645077993D-050.63517808418028D-05 + 7 a eigenvalue=-.42506455647602D+01 nsaos=36 +-.17823314030701D-15-.13976068562039D-14-.30674231589121D-14-.18695811305941D-14 +0.37966715142621D+000.43217719055909D+00-.39563653130031D+000.14980413419820D-01 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+-.75090914957535D-05-.26294249696458D-05-.25959463888232D-15-.14408625274972D-14 +-.19293170266728D-14-.16009035552152D-140.46474209660899D+000.33072832630434D+00 +-.40333824840293D+000.17876790221802D-010.12721810554486D-01-.15514827057290D-01 +-.30759439582543D-02-.21889598651287D-020.26695361951399D-02-.13780394277689D-04 +0.45738812006112D-050.32757654144963D-050.75090914953260D-050.26294249696168D-05 + 9 a eigenvalue=-.42500524478302D+01 nsaos=36 +-.22914100199555D-15-.10762959771104D-14-.21457320228870D-14-.75649524631747D-15 +0.40448463042465D+00-.56959580657964D+00-.99279596611963D-030.15558923839265D-01 +-.21910097707377D-01-.38188933923153D-04-.26771236439493D-020.37699291557478D-02 +0.65709234799890D-050.33919718557846D-07-.79674209187757D-050.11243649857525D-04 +0.32296065243428D-05-.91934573715326D-050.28014781886411D-160.87045071311855D-15 +0.16130384062461D-140.61204895348929D-150.40448463042387D+00-.56959580658013D+00 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+ in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/JobexMaker/006_riper/run/job_2021-12-20-10-03-01-488049-57445 + +job.start file had been created with details about the job type: + +Mon 20 Dec 11:03:01 CET 2021 +jobex WAS CALLED AS: jobex -ri -c 30 -time -riper +AN OPTIMIZATION WITH MAX. 30 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/riper +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/riper +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS new file mode 100644 index 0000000..5fdbdae Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS differ diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS.ENERGIES b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS.ENERGIES new file mode 100644 index 0000000..4ef07b2 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS.ENERGIES differ diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS.OCCUPATIONS b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS.OCCUPATIONS new file mode 100644 index 0000000..80eb689 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/RIPER.BANDS.OCCUPATIONS differ diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/auxbasis b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/auxbasis new file mode 100644 index 0000000..783651c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/auxbasis @@ -0,0 +1,44 @@ +$jbas +* +si def-SV(P) +# si (12s6p5d1f1g) / [5s3p2d1f1g] {81111/411/41/1/1} +* + 8 s + 2611.0442760 1.5648835500 + 778.10695400 4.0117092700 + 251.33454900 9.9187201100 + 87.771603000 7.6958945400 + 33.016055000 -0.83505215800 + 13.308963000 1.7422509300 + 5.7111060000 4.7568327100 + 2.5873340000 1.2476416900 + 1 s + 1.2252720000 -0.32562388100 + 1 s + 0.59965700000 0.17914315900 + 1 s + 0.29948700000 0.24619213700 + 1 s + 0.15060100000 0.94501321100E-01 + 4 p + 24.371195230 -0.21777484000E-01 + 8.2654247388 0.89232320800E-01 + 3.0515808635 -0.83873206900E-01 + 1.2027627277 0.80710819500E-01 + 1 p + 0.49409266983 1.0000000000 + 1 p + 0.20587194577 1.0000000000 + 4 d + 16.833774000 -0.27586368200E-01 + 5.0608710000 0.93937138800E-03 + 1.6763950000 0.14697217600E-01 + 0.59142800000 -0.47736578500E-01 + 1 d + 0.21328000000 -0.25546889600E-01 + 1 f + 0.63926940639 1.0000000000 + 1 g + 0.70000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/basis b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/basis new file mode 100644 index 0000000..c5660f6 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/basis @@ -0,0 +1,33 @@ +$basis +* +si def-SV(P) +# si (10s7p1d) / [4s3p1d] {5311/511/1} +* + 5 s + 6903.7118686 0.13373962995E-02 + 1038.4346419 0.99966546241E-02 + 235.87581480 0.44910165101E-01 + 66.069385169 0.11463638540 + 20.247945761 0.10280063858 + 3 s + 34.353481730 0.70837285010E-01 + 3.6370788192 -0.43028836252 + 1.4002048599 -0.41382774969 + 1 s + 0.20484414805 1.0000000000 + 1 s + 0.77994095468E-01 1.0000000000 + 5 p + 179.83907373 0.61916656462E-02 + 41.907258846 0.43399431982E-01 + 12.955294367 0.15632019351 + 4.4383267393 0.29419996982 + 1.5462247904 0.23536823814 + 1 p + 0.35607612302 1.0000000000 + 1 p + 0.10008513762 1.0000000000 + 1 d + 0.35000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/control b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/control new file mode 100644 index 0000000..74a5019 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/control @@ -0,0 +1,141 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +si 1-2 \ + basis =si def-SV(P) \ + jbas =si def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-14 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=38 + nbf(AO)=36 +$last step riper +$dft + functional b-p + gridsize m3 +$periodic 1 +$cell + 7.1271803576 +$kpoints + nkpoints 2 +$riper + sigma 0.01 +$optcell +$last SCF energy change = -.46142873E-07 +$gradlatt + cycle = 1 energy = -578.7531970853 |dE/dlatt| = 0.008887 + 0.73075230193706D+01 + 0.88872292692353D-02 + cycle = 2 energy = -578.7598415944 |dE/dlatt| = 0.001893 + 0.72897485608000D+01 + 0.18932714774131D-02 + cycle = 3 energy = -578.7668360370 |dE/dlatt| = 0.005391 + 0.72818319382000D+01 + -.53910155337979D-02 + cycle = 4 energy = -578.7782125267 |dE/dlatt| = 0.024252 + 0.72867207326000D+01 + -.24252084594880D-01 + cycle = 5 energy = -578.7916369972 |dE/dlatt| = 0.040254 + 0.73148087075000D+01 + -.40253682527358D-01 + cycle = 6 energy = -578.8125294086 |dE/dlatt| = 0.011763 + 0.74092773363000D+01 + -.11762683518786D-01 + cycle = 7 energy = -578.8306859058 |dE/dlatt| = 0.007986 + 0.74719292337000D+01 + 0.79860195486299D-02 + cycle = 8 energy = -578.8449666964 |dE/dlatt| = 0.023305 + 0.74996423943000D+01 + 0.23304707735901D-01 + cycle = 9 energy = -578.8462395233 |dE/dlatt| = 0.034275 + 0.74774381349000D+01 + 0.34275484995455D-01 + cycle = 10 energy = -578.8502683578 |dE/dlatt| = 0.027485 + 0.74459015420000D+01 + 0.27485433846794D-01 + cycle = 11 energy = -578.8528148008 |dE/dlatt| = 0.019604 + 0.73705132784000D+01 + 0.19604191174751D-01 + cycle = 12 energy = -578.8548941944 |dE/dlatt| = 0.000807 + 0.72198821110000D+01 + 0.80715293668107D-03 + cycle = 13 energy = -578.8549099571 |dE/dlatt| = 0.004378 + 0.72298047041000D+01 + 0.43776624164602D-02 + cycle = 14 energy = -578.8549431033 |dE/dlatt| = 0.003867 + 0.72198425328000D+01 + 0.38671910172490D-02 + cycle = 15 energy = -578.8549870339 |dE/dlatt| = 0.002885 + 0.72051819774000D+01 + 0.28853896478434D-02 + cycle = 16 energy = -578.8550247869 |dE/dlatt| = 0.002059 + 0.71910972742000D+01 + 0.20592090278050D-02 + cycle = 17 energy = -578.8550576441 |dE/dlatt| = 0.001481 + 0.71776841910000D+01 + 0.14809653101178D-02 + cycle = 18 energy = -578.8550955035 |dE/dlatt| = 0.000832 + 0.71574750719000D+01 + 0.83160223006799D-03 + cycle = 19 energy = -578.8551175161 |dE/dlatt| = 0.000046 + 0.71296317166000D+01 + 0.45954707452947D-04 + cycle = 20 energy = -578.8551176923 |dE/dlatt| = 0.000009 + 0.71279762028000D+01 + 0.86397076024358D-05 + cycle = 21 energy = -578.8551177384 |dE/dlatt| = 0.000009 + 0.71271803576000D+01 + -.87602848274225D-05 +$optinfo file=optinfo +$hessapprox file=hessapprox +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/converged b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/converged new file mode 100644 index 0000000..de6a898 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 30 + previous value -578.8551176923 +$convinfo + energy change : actual value = -0.1762E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2210E-04 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/coord b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/coord new file mode 100644 index 0000000..192fae1 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/coord @@ -0,0 +1,6 @@ +$coord + 2.83654058493148 1.13390919661666 2.77688999640520 si + -0.72704039375999 0.35773269347503 0.87687151328010 si +$periodic 3 +$user-defined bonds +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/custodian.json b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/custodian.json new file mode 100644 index 0000000..73e1ae4 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/custodian.json @@ -0,0 +1,26 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-c", + "30", + "-time", + "-riper" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/energy b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/energy new file mode 100644 index 0000000..b786a4d --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/energy @@ -0,0 +1,23 @@ +$energy SCF SCFKIN SCFPOT + 1 -578.7531970853 576.6180300805 -1155.371227166 + 2 -578.7598415944 576.6492234788 -1155.409065073 + 3 -578.7668360370 576.6921185031 -1155.458954540 + 4 -578.7782125267 576.7777843511 -1155.555996878 + 5 -578.7916369972 576.8373159868 -1155.628952984 + 6 -578.8125294086 576.7113664785 -1155.523895887 + 7 -578.8306859058 576.6654026890 -1155.496088595 + 8 -578.8449666964 576.6940786293 -1155.539045326 + 9 -578.8462395233 576.8376123379 -1155.683851861 + 10 -578.8502683578 576.7939351587 -1155.644203516 + 11 -578.8528148008 576.8277196923 -1155.680534493 + 12 -578.8548941944 576.9281210768 -1155.783015271 + 13 -578.8549099571 576.9213219108 -1155.776231868 + 14 -578.8549431033 576.9269632111 -1155.781906314 + 15 -578.8549870339 576.9333567940 -1155.788343828 + 16 -578.8550247869 576.9379834384 -1155.793008225 + 17 -578.8550576441 576.9404768888 -1155.795534533 + 18 -578.8550955035 576.9428129528 -1155.797908456 + 19 -578.8551175161 576.9453069721 -1155.800424488 + 20 -578.8551176923 576.9454035374 -1155.800521230 + 21 -578.8551177384 576.9454616276 -1155.800579366 +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/gradient b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/gradient new file mode 100644 index 0000000..f90fa13 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/gradient @@ -0,0 +1,107 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -578.7531970853 |dE/dxyz| = 0.058879 + 2.10950019117150 1.49164189009169 3.65376150968530 si + 0.00000000000000 0.00000000000000 0.00000000000000 si + -.27191227470745D-02 0.15704831503427D-01 0.38462178385664D-01 + 0.27191227470745D-02 -.15704831503427D-01 -.38462178385664D-01 + cycle = 2 SCF energy = -578.7598415944 |dE/dxyz| = 0.051128 + 2.11493843666565 1.46023222708484 3.57683715291397 si + -0.00543824549415 0.03140966300685 0.07692435677133 si + -.90750714542971D-02 0.13228871880698D-01 0.32398490924516D-01 + 0.90750714542971D-02 -.13228871880698D-01 -.32398490924516D-01 + cycle = 3 SCF energy = -578.7668360370 |dE/dxyz| = 0.044709 + 2.13886366486744 1.42122792188903 3.48131275197188 si + -0.02936347369594 0.07041396820266 0.17244875771342 si + -.19507592807964D-01 0.93946562200431D-02 0.23035898247411D-01 + 0.19507592807964D-01 -.93946562200431D-02 -.23035898247411D-01 + cycle = 4 SCF energy = -578.7782125267 |dE/dxyz| = 0.065605 + 2.22619863886861 1.34819774042296 3.30235117856664 si + -0.11669844769711 0.14344414966873 0.35141033111866 si + -.46163428810225D-01 0.17356338068085D-02 0.42361182847242D-02 + 0.46163428810225D-01 -.17356338068085D-02 -.42361182847242D-02 + cycle = 5 SCF energy = -578.7916369972 |dE/dxyz| = 0.100314 + 2.34937243111195 1.28335468093228 3.14351438379931 si + -0.23987223994045 0.20828720915941 0.51024712588599 si + -.70703939289030D-01 -.21486023564686D-02 -.52673341846587D-02 + 0.70703939289030D-01 0.21486023564686D-02 0.52673341846587D-02 + cycle = 6 SCF energy = -578.8125294086 |dE/dxyz| = 0.075707 + 2.54383470532428 1.26365152996605 3.09520238908545 si + -0.43433451415278 0.22799036012564 0.55855912059985 si + -.46519850042797D-01 0.10013836252700D-01 0.24523665880222D-01 + 0.46519850042797D-01 -.10013836252700D-01 -.24523665880222D-01 + cycle = 7 SCF energy = -578.8306859058 |dE/dxyz| = 0.067538 + 2.72805503084529 1.22759399699443 3.00688423775626 si + -0.61855483967379 0.26404789309726 0.64687727192903 si + -.29003227874143D-01 0.14345513879482D-01 0.35124205539827D-01 + 0.29003227874143D-01 -.14345513879482D-01 -.35124205539827D-01 + cycle = 8 SCF energy = -578.8449666964 |dE/dxyz| = 0.046045 + 2.90096967360622 1.18172116935218 2.89458018454937 si + -0.79146948243472 0.30992072073951 0.75918132513592 si + -.57579088038945D-02 0.12111514571715D-01 0.29668847314415D-01 + 0.57579088038945D-02 -.12111514571715D-01 -.29668847314415D-01 + cycle = 9 SCF energy = -578.8462395233 |dE/dxyz| = 0.060343 + 3.05805727584378 1.12814699513425 2.76340557376871 si + -0.94855708467228 0.36349489495744 0.89035593591658 si + 0.42471234182169D-01 0.15560949158821D-02 0.37974736656648D-02 + -.42471234182169D-01 -.15560949158821D-02 -.37974736656648D-02 + cycle = 10 SCF energy = -578.8502683578 |dE/dxyz| = 0.033156 + 2.98056319085138 1.14181966417948 2.79691596868100 si + -0.87106299967988 0.34982222591221 0.85684554100429 si + 0.18684590682974D-01 0.53544025062848D-02 0.13110624790359D-01 + -.18684590682974D-01 -.53544025062848D-02 -.13110624790359D-01 + cycle = 11 SCF energy = -578.8528148008 |dE/dxyz| = 0.021097 + 2.92828939796251 1.13689142209725 2.78490589405836 si + -0.81878920679101 0.35475046799444 0.86885561562693 si + 0.99993435099665D-02 0.41804981450397D-02 0.10250899771314D-01 + -.99993435099665D-02 -.41804981450397D-02 -.10250899771314D-01 + cycle = 12 SCF energy = -578.8548941944 |dE/dxyz| = 0.006673 + 2.84848135726830 1.12236760914988 2.74937778016111 si + -0.73898116609680 0.36927428094181 0.90438372952418 si + -.46481232616865D-02 -.31341178348654D-03 -.74833869848113D-03 + 0.46481232616865D-02 0.31341178348654D-03 0.74833869848113D-03 + cycle = 13 SCF energy = -578.8549099571 |dE/dxyz| = 0.001254 + 2.86436923870936 1.12286887591392 2.75056675956461 si + -0.75486904753786 0.36877301417777 0.90319475012068 si + 0.88542450698939D-03 -.27232119398176D-04 -.45845294634686D-04 + -.88542450698939D-03 0.27232119398176D-04 0.45845294634686D-04 + cycle = 14 SCF energy = -578.8549431033 |dE/dxyz| = 0.002017 + 2.86279442679446 1.12259756646741 2.74987147749633 si + -0.75329423562297 0.36904432362428 0.90389003218896 si + 0.12751675283335D-02 -.24861857716869D-03 -.58897836536851D-03 + -.12751675283335D-02 0.24861857716869D-03 0.58897836536851D-03 + cycle = 15 SCF energy = -578.8549870339 |dE/dxyz| = 0.002215 + 2.85852935973303 1.12293945806284 2.75065195163022 si + -0.74902916856154 0.36870243202885 0.90310955805508 si + 0.10375031067220D-02 -.45006669313272D-03 -.10837365008480D-02 + -.10375031067220D-02 0.45006669313272D-03 0.10837365008480D-02 + cycle = 16 SCF energy = -578.8550247869 |dE/dxyz| = 0.002166 + 2.85416116089241 1.12404149399638 2.75327829731621 si + -0.74466096972092 0.36760039609531 0.90048321236909 si + 0.68797764128473D-03 -.52331807258915D-03 -.12644175844764D-02 + -.68797764128473D-03 0.52331807258915D-03 0.12644175844764D-02 + cycle = 17 SCF energy = -578.8550576441 |dE/dxyz| = 0.001845 + 2.85017688741481 1.12578611403806 2.75746270091322 si + -0.74067669624332 0.36585577605363 0.89629880877208 si + 0.42202471428731D-03 -.47224311785491D-03 -.11406820407434D-02 + -.42202471428731D-03 0.47224311785491D-03 0.11406820407434D-02 + cycle = 18 SCF energy = -578.8550955035 |dE/dxyz| = 0.001147 + 2.84458416510739 1.12895386356865 2.76506541205963 si + -0.73508397393590 0.36268802652304 0.88869609762567 si + 0.19450141413543D-03 -.30248996818410D-03 -.72696244439743D-03 + -.19450141413543D-03 0.30248996818410D-03 0.72696244439743D-03 + cycle = 19 SCF energy = -578.8551175161 |dE/dxyz| = 0.000082 + 2.83713888726055 1.13346823535958 2.77588273409353 si + -0.72763869608906 0.35817365473211 0.87787877559177 si + -.68764305304334D-05 -.25250452881904D-04 -.51407166376446D-04 + 0.68764305304334D-05 0.25250452881904D-04 0.51407166376446D-04 + cycle = 20 SCF energy = -578.8551176923 |dE/dxyz| = 0.000036 + 2.83674228694336 1.13375398197197 2.77654772120981 si + -0.72724209577187 0.35788790811972 0.87721378847549 si + -.45516507268219D-06 -.13230330107745D-04 -.22102301535139D-04 + 0.45516507268219D-06 0.13230330107745D-04 0.22102301535139D-04 + cycle = 21 SCF energy = -578.8551177384 |dE/dxyz| = 0.000006 + 2.83654058493148 1.13390919661666 2.77688999640520 si + -0.72704039375999 0.35773269347503 0.87687151328010 si + -.20883077007725D-05 -.37154518480807D-05 0.11275342035235D-05 + 0.20883077007725D-05 0.37154518480807D-05 -.11275342035235D-05 +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/hessapprox b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/hessapprox new file mode 100644 index 0000000..25b9be6 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/hessapprox @@ -0,0 +1,32 @@ +$hessapprox + 0.188241573655D+00 0.103532065830D-01 0.240742244413D+00 0.256111137513D-01 + -0.202102399641D-01 0.205798512156D+00 -0.188241573655D+00 -0.103532065830D-01 + -0.256111137513D-01 0.188241573655D+00 -0.103532065830D-01 -0.240742244413D+00 + 0.202102399641D-01 0.103532065830D-01 0.240742244413D+00 -0.256111137513D-01 + 0.202102399641D-01 -0.205798512156D+00 0.256111137513D-01 -0.202102399641D-01 + 0.205798512156D+00 -0.699213081867D-01 0.546483931924D-01 0.128381342039D+00 + 0.699213081867D-01 -0.546483931924D-01 -0.128381342039D+00 0.178042420923D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.500000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.500000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.500000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.500000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.500000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.500000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.500000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.500000000000D+00 +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/job.last b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/job.last new file mode 100644 index 0000000..0712cdf --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/job.last @@ -0,0 +1,616 @@ + +OPTIMIZATION CYCLE 20 +Mon 20 Dec 11:03:33 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 11:03:33.671 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 2.83674229 0.88793304 1.44966697 si 14.000 0 + 6.40073411 0.11206696 -0.44966697 si 14.000 0 + + center of nuclear mass : 4.61873820 0.50000000 0.50000000 + center of nuclear charge: 4.61873820 0.50000000 0.50000000 + + + +--------------------------------------------------+ + | Periodic system found: PBC structure information | + +--------------------------------------------------+ + + Cell parameters (au,deg.) + +------------------------------------------------------------------------- + | |a| | + +------------------------------------------------------------------------- + 7.12797620 + +------------------------------------------------------------------------- + + Shortest interatomic distance (bohr): 4.1123 + + Periodicity in 1 dimensions + + Direct space cell vectors (au): + a 7.12797620 0.00000000 0.00000000 + + Reciprocal space cell vectors (au): + a 0.88148236 -0.00000000 -0.00000000 + + +--------------------------------------------------+ + | Fractional crystal coordinates | + +--------------------------------------------------+ + + atom fractional coordinates + si 0.39797303 0.88793304 1.44966697 + si 0.89797355 0.11206696 -0.44966697 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 si 2.83674228694336 1.13375398197197 2.77654772120981 + 2 si -0.72724209577187 0.35788790811972 0.87721378847549 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 si -0.00000045516507 -0.00001323033011 -0.00002210230154 + 2 si 0.00000045516507 0.00001323033011 0.00002210230154 + ************************************************************************* + + norm of actual CARTESIAN gradient: 3.64352E-05 + + ENERGY = -578.8551176923 a.u.; # of cycle = 20 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 3 + + *************** Trust radius update info ***************** + Actual energy change: -1.76200E-07 + Predicted energy change: -7.67125E-08 + Actual step radius: 2.02559E-03 + Actual trust radius: 0.059112 + Energy change ratio: 2.296889 + New trust radius: 0.059112 + ************************************************************ + + Final step radius: 9.98611E-04 + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000002 0.0000010 + RMS of displacement yes 0.0002578 0.0005000 + RMS of gradient yes 0.0000097 0.0005000 + MAX displacement yes 0.0007958 0.0010000 + MAX gradient yes 0.0000221 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 11:03:33.681 + +fine, there is no data group "$actual step" +next step = riper + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + riper (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 11:03:33.699 + + Number of MKL threads: 1 + + ************************************************************************* + ridft + ************************************************************************* + + + + ************************************************************************* + ************************************************************************* + *** _ _ _ _ *** + *** | |_ _ _ _ _| |__ ___ _ __ ___| |___( )___ *** + *** | _| || | '_| '_ \/ _ \ ' \/ _ \ / -_)/(_-< *** + *** \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/ *** + *** ___ ___ *** + *** // ) ) / / // ) ) // / / // ) ) *** + *** //___/ / / / //___/ / //____ //___/ / *** + *** / ___ ( / / / ____ / / ____ / ___ ( *** + *** // | | / / // // // | | *** + *** // | | __/ /___ // //____/ / // | | *** + *** *** + ************************************************************************* + ************************************************************************* + *************************** PROGRAM RIPER ******************************* + ****** Density Functional Theory with periodic boundary conditions ****** + ****** ****** + ****** Developed by the groups in Jena (M. Sierka) ****** + ****** and Munich (A. Burow) ****** + ************************************************************************* + + + References: + + (1) General implementation: + R. Lazarski, A. M. Burow, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods + J. Chem. Theory Comput. 2015, 11, 3029-3041 + R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods: Analytical + Gradients + J. Comput. Chem. 2016, 57, 2518–2526 + (2) DFT implementation: + A. M. Burow, M. Sierka + Linear Scaling Hierarchical Integration Scheme For the + Exchange-Correlation Term in Molecular and Periodic Systems + J. Chem. Theory Comput. 2011, 7, 3097-3104 + (3) RI/DF approximation: + A. M. Burow, M. Sierka, F. Mohamed + Resolution of Identity Approximation for the Coulomb Term in + Molecular and Periodic Systems + J. Chem. Phys. 2009, 131, 214101/1-214101/6 + (4) Low-Memory Iterative Density Fitting (LMIDF) method: + L. Grajciar + Low-Memory Iterative Density Fitting + J. Comput. Chem. 2015, 36, 1521-1535 + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 2.83654058 0.88808825 1.45000924 si 14.000 0 + 6.40013996 0.11191175 -0.45000924 si 14.000 0 + + center of nuclear mass : 4.61834027 0.50000000 0.50000000 + center of nuclear charge: 4.61834027 0.50000000 0.50000000 + + + +--------------------------------------------------+ + | Periodic system found: PBC structure information | + +--------------------------------------------------+ + + Cell parameters (au,deg.) + +------------------------------------------------------------------------- + | |a| | + +------------------------------------------------------------------------- + 7.12718036 + +------------------------------------------------------------------------- + + Shortest interatomic distance (bohr): 4.1124 + + Periodicity in 1 dimensions + + Direct space cell vectors (au): + a 7.12718036 0.00000000 0.00000000 + + Reciprocal space cell vectors (au): + a 0.88158079 -0.00000000 -0.00000000 + + +--------------------------------------------------+ + | Fractional crystal coordinates | + +--------------------------------------------------+ + + atom fractional coordinates + si 0.39798917 0.88808825 1.45000924 + si 0.89799046 0.11191175 -0.45000924 + + * BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + si 2 36 18 def-SV(P) [4s3p1d|10s7p1d] + --------------------------------------------------------------------------- + total: 2 72 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 18 + total number of contracted shells : 16 + total number of cartesian basis functions : 38 + total number of SCF-basis functions : 36 + + + * AUXILIARY RI-J BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + si 2 71 40 def-SV(P) [5s3p2d1f1g|12s6p5d1f1g] + --------------------------------------------------------------------------- + total: 2 142 80 + --------------------------------------------------------------------------- + + total number of primitive shells : 25 + total number of contracted shells : 24 + total number of cartesian basis functions : 102 + total number of SCF-basis functions : 80 + + + +--------------------------------------------------+ + | K-POINT MESH | + +--------------------------------------------------+ + + Total number of k points used for density integration: 2 + Number of symmetry distinct k points used: 1 + + Reciprocal space cell vector (au): + a 0.88158079 -0.00000000 -0.00000000 + Number of k-points along this vector: 2 + Fractional coordinates: + -0.2500 0.2500 + + +--------------------------------------------------+ + | Summary of SCF and related options | + +--------------------------------------------------+ + + Energy and gradient calculation + Calculation of gradients with respect to cell parameters + Translation/rotation projected out of the gradient vector + Diagonalization of overlap matrices + Threshold for neglect of eigenvalues of overlap matrices: 0.1000E-05 + Diagonalization method set to: 2 + Maximum number of SCF iterations included in the DIIS: 4 + Automatic orbital shift for HOMO-LUMO gap below: 0.1000E+00 + + Fractional occupation numbers with Gaussian smearing + width of the smearing: 0.1000E-01 + + +--------------------------------------------------+ + | SCREENING OF BASIS FUNCTION PRODUCTS | + +--------------------------------------------------+ + + Threshold for shell products neglect: 0.9E-11 + Tolerance for shell products extents: 0.1E-07 + The biggest integral is expected to be: 0.3E+01 + Number of {mu,nu,L} shell products: 534 + Number of direct lattice vectors: 8 + + + +--------------------------------------------------+ + | INITIAL ORBITALS/BANDS | + +--------------------------------------------------+ + + Bands restarted from RIPER.BANDS + Bands occupations restarted from RIPER.BANDS.OCCUPATIONS + Bands energies restarted from RIPER.BANDS.ENERGIES + + Diagonalization of the overlap matrix requested + Threshold for eigenvalues: 0.1000E-05 + Total number of vectors: 36 + Largest eigenvalue: 0.4013E+01 + - for the k-point: 2 + Smallest eigenvalue: 0.5066E-02 + - for the k-point: 2 + Largest number of vectors: 36 + - for the k-point: 1 + Smallest number of vectors: 36 + - for the k-point: 1 + + BANDS have been orthonormalized + + +--------------------------------------------------+ + | DENSITY FUNCTIONAL THEORY | + +--------------------------------------------------+ + + DFT calculation will be performed + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + +--------------------------------------------------+ + | NUMERICAL INTEGRATION | + +--------------------------------------------------+ + + Will use smaller grid during SCF iterations and a grid + of size 3 for the last iteration. + + Integration of exchange-correlation term is performed with + Stratmann/Scuseria renormalization. + Specified sharpness parameter is .64000D+00. + Calculation of weight derivatives is switched OFF + Maximum number of grid points per atom: 7148 + Total number of grid points of the system: 13364 + + +--------------------------------------------------+ + | CONTINUOUS FAST MULTIPOLE METHOD | + +--------------------------------------------------+ + + Continuous Fast Multipole Method for the Coulomb term + order of multipole expansions: 20 + well-separateness criterion: 3.0000 + local multipole expansions switched on + local expansions incremented by: 2 + total number of centers: 560 + number of octree levels: 4 + number of boxes at all levels: 16 + max. number of NF boxes per box: 9 + length of the lowest level box: 15.1352 + length of the highest level box: 121.0816 + + Periodic boundary conditions - crystal field construction: + extent of the nuclei: 2.8365 + extent of electron density: 26.2527 + extent of auxiliary density: 13.3550 + final crystal field radius: 67.6527 + number of lattice vectors: 19 + + RI core memory information + core memory allocated for RI integrals: 3 MB + maximum memory needed for RI integrals: 3 MB + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1813527157 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.15893E-01 + ---------------------------------------------------------- + + +--------------------------------------------------+ + | SCF iteration 1 | + +--------------------------------------------------+ + + Number of electrons from P*S = 28.00000000000001 + + Numerical integration of the XC term: + Number of electrons = 27.99997623425374 + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1813569220 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.15872E-01 + ---------------------------------------------------------- + SCF energy change = -5.789D+02 + Free energy change = -5.789D+02 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.9455052693 | + | COULOMB ENERGY = -1113.9868240159 | + | EXCH. & CORR. ENERGY = -41.8137989451 | + |==================================================| + | TOTAL ENERGY = -578.8551176917 | + | T*S = -0.0000000327 | + | FREE ENERGY = -578.8551177244 | + | ENERGY (sigma->0) = -578.8551177081 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 2 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999999 + + Numerical integration of the XC term: + Number of electrons = 27.99997623431822 + + Norm of current diis error = 6.205D-04 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1813577752 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.15868E-01 + ---------------------------------------------------------- + RMS of difference density = 2.712D-06 + SCF energy change = 5.704D-08 + Free energy change = 5.671D-08 + new damping factor = 0.350 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.9454682693 | + | COULOMB ENERGY = -1113.9867908227 | + | EXCH. & CORR. ENERGY = -41.8137950813 | + |==================================================| + | TOTAL ENERGY = -578.8551176347 | + | T*S = -0.0000000330 | + | FREE ENERGY = -578.8551176677 | + | ENERGY (sigma->0) = -578.8551176512 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF converged - final SCF iteration | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999998 + + Numerical integration of the XC term: + Number of electrons = 27.99997623432637 + + + SCF converged within 2 cycles. + + +--------------------------------------------------+ + | FINAL ENERGIES | + +--------------------------------------------------+ + | KINETIC ENERGY = 576.9454616276 | + | COULOMB ENERGY = -1113.9867852426 | + | EXCH. & CORR. ENERGY = -41.8137940903 | + |==================================================| + | TOTAL ENERGY = -578.8551177054 | + | T*S = -0.0000000331 | + | FREE ENERGY = -578.8551177384 | + | ENERGY (sigma->0) = -578.8551177219 | + +--------------------------------------------------+ + + + ------------------ Fermi Level Statistics ---------------- + Lowest unoccupied band = -0.129797 + Highest occupied band = -0.145665 + Band gap = 0.015868 + Band gap middle = -0.137731 + Fermi level = -0.181358 + ---------------------------------------------------------- + + orbitals $scfmo will be written to file mos + + Translation projected out of the gradient vector + + --------------------------------------------- + stress tensor, raw: + in the order xx,xy,yy,xz,yz,zz,yx,zx,zy + -5.499423792354463E-005 + -1.603057781696901E-006 + -9.351963486656234E-006 + -3.924158463080290E-006 + -2.289286467954676E-005 + -7.752172362995857E-005 + -1.660126854624257E-006 + -4.065516016097160E-006 + -3.166839699503265E-005 + --------------------------------------------- + *** cartesian gradients written onto *** + + ------------------------------------------------------------------------ + RIPER profiling cpu wall ratio + ------------------------------------------------------------------------ + module sec % sec % + ------------------------------------------------------------------------ + RIPER 1.0 100.00 1.0 100.00 1.0 + Preliminaries 0.0 1.43 0.0 1.44 1.0 + preescrening 0.0 0.14 0.0 0.14 1.0 + BANDS init 0.0 0.14 0.0 0.15 0.9 + DFT grid setup 0.0 2.48 0.0 2.48 1.0 + DFT system grid 0.0 2.22 0.0 2.21 1.0 + DFT octree 0.0 0.19 0.0 0.19 1.0 + CFMM preliminaries 0.1 8.00 0.1 7.99 1.0 + PQ matrix 0.0 1.78 0.0 1.78 1.0 + PQ CNF 0.0 0.10 0.0 0.10 1.0 + PQ CFF 0.0 1.67 0.0 1.67 1.0 + SCF 0.5 47.25 0.5 47.29 1.0 + nuclear energy 0.0 0.14 0.0 0.14 1.0 + jmat nuclear 0.0 0.66 0.0 0.65 1.0 + SCF looop 0.5 45.84 0.5 45.83 1.0 + XC matrix 0.3 27.65 0.3 27.63 1.0 + Coulomb total 0.2 17.86 0.2 17.83 1.0 + gamma vector 0.1 10.66 0.1 10.64 1.0 + gamma CFF 0.0 2.04 0.0 2.04 1.0 + gamma CNF FF 0.0 3.30 0.0 3.30 1.0 + gamma CNF FF mom 0.0 2.01 0.0 2.01 1.0 + gamma CNF FF p. 1 0.0 0.19 0.0 0.19 1.0 + gamma CNF FF p. 2 0.0 0.81 0.0 0.81 1.0 + gamma CNF NF 0.1 5.31 0.1 5.30 1.0 + gamma CNF NF p. 1 0.0 4.57 0.0 4.56 1.0 + gamma CNF NF p. 2 0.0 0.74 0.0 0.74 1.0 + Coulomb matrix 0.1 7.19 0.1 7.18 1.0 + jmat CFF 0.0 2.18 0.0 2.18 1.0 + jmat CNF FF 0.0 3.13 0.0 3.12 1.0 + jmat CNF FF mom 0.0 0.22 0.0 0.22 1.0 + jmat CNF FF p. 2 0.0 0.81 0.0 0.81 1.0 + jmat CNF FF p. 3 0.0 0.14 0.0 0.14 1.0 + jmat CNF NF 0.0 0.31 0.0 0.31 1.0 + elec. en. aux 0.0 1.56 0.0 1.56 1.0 + SCF solve 0.0 0.12 0.0 0.11 1.0 + MO dump 0.0 0.17 0.0 0.22 0.8 + mos dump 0.0 0.35 0.0 0.38 0.9 + Gradient 0.4 38.83 0.4 38.79 1.0 + grad XC 0.1 9.75 0.1 9.74 1.0 + grad weights 0.1 6.79 0.1 6.78 1.0 + grad Coulomb 0.2 21.93 0.2 21.90 1.0 + grad CFF 0.0 3.08 0.0 3.08 1.0 + CFF dauxaux 0.0 0.15 0.0 0.14 1.0 + CFF drho 0.0 2.28 0.0 2.28 1.0 + grad FF CNF 0.1 7.14 0.1 7.13 1.0 + CNF FF dnuc 0.0 0.94 0.0 0.94 1.0 + CNF FF daux 0.0 1.09 0.0 1.09 1.0 + CNF FF drho 0.0 2.74 0.0 2.74 1.0 + grad NF CNF 0.1 11.72 0.1 11.70 1.0 + CNF NF drhoaux 0.1 8.61 0.1 8.60 1.0 + CNF NF dauxaux 0.0 0.71 0.0 0.71 1.0 + CNF NF drhonuc 0.0 2.39 0.0 2.39 1.0 + ------------------------------------------------------------------------ + sum 4.2 422.06 4.2 421.91 1.0 + ------------------------------------------------------------------------ + + + ------------------------------------------------------------------------ + total cpu-time : 1.00 seconds + total wall-time : 1.00 seconds + ------------------------------------------------------------------------ + + **** riper : all done **** + + + 2021-12-20 11:03:34.693 + +fine, there is no data group "$actual step" +script actual: unknown actual step riper +next step = unknown + energy change : actual value = -0.1762E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2210E-04 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 20 + diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/job.start b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/job.start new file mode 100644 index 0000000..c620621 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 11:03:01 CET 2021 +jobex WAS CALLED AS: jobex -ri -c 30 -time -riper +AN OPTIMIZATION WITH MAX. 30 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/riper +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/riper +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/jobex.out b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/jobex.out new file mode 100644 index 0000000..60703ca --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/jobex.out @@ -0,0 +1,20 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 +OPTIMIZATION CYCLE 6 +OPTIMIZATION CYCLE 7 +OPTIMIZATION CYCLE 8 +OPTIMIZATION CYCLE 9 +OPTIMIZATION CYCLE 10 +OPTIMIZATION CYCLE 11 +OPTIMIZATION CYCLE 12 +OPTIMIZATION CYCLE 13 +OPTIMIZATION CYCLE 14 +OPTIMIZATION CYCLE 15 +OPTIMIZATION CYCLE 16 +OPTIMIZATION CYCLE 17 +OPTIMIZATION CYCLE 18 +OPTIMIZATION CYCLE 19 +OPTIMIZATION CYCLE 20 diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/mos b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/mos new file mode 100644 index 0000000..e6370e3 --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/mos @@ -0,0 +1,366 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is 0.0000000000 a.u. +# + 1 a eigenvalue=-.65475960239259D+02 nsaos=36 +-.73107353761130D+000.14937627351782D-010.69751162571798D-02-.49762823719485D-02 +0.45346448207635D-080.78470947555213D-040.19209183707053D-03-.20119883775108D-07 +-.33024238413701D-03-.80840921384270D-03-.32945817478722D-070.16765698179353D-03 +0.41041196324469D-03-.20718635581353D-030.19544893884771D-070.32849648958872D-03 +0.79843582362756D-080.10287983684277D-020.67464717791011D+00-.13827232821344D-01 +-.65299804799868D-020.47827994498055D-020.45166862141768D-080.78218402600445D-04 +0.19147356750252D-03-.20522305131913D-07-.32619003483721D-03-.79848934067594D-03 +-.32725900833844D-070.14231809288118D-030.34838421579990D-030.20786843584015D-03 +-.19557507481618D-07-.34176386758836D-03-.79894378034340D-08-.10570374932587D-02 + 2 a eigenvalue=-.65475666598315D+02 nsaos=36 +-.67472022986591D+000.13255573094288D-010.52743116917083D-02-.22144883602576D-02 +0.40314304922310D-100.30410244414609D-070.75148584434677D-070.58371849900396D-08 +-.37319664091826D-04-.91356054511716D-04-.14377572504149D-080.30944781758769D-03 +0.75750561644709D-030.16829022958197D-04-.94016688360432D-09-.17873154126386D-03 +-.38397392916832D-09-.39365698736187D-03-.73114094703902D+000.14410103997798D-01 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+-.14654441569430D-07-.11386275261441D-02-.27871828476372D-02-.25604480213788D-03 +0.98872527281529D-08-.53374373403359D-030.40523191754054D-08-.64490619422499D-03 + 4 a eigenvalue=-.50905925121780D+01 nsaos=36 +-.19826476161785D+00-.68781438511470D+000.38593920964834D-01-.22008565783295D-01 +-.19478812368294D-060.37692325026866D-030.92246166975201D-03-.88143416168950D-07 +-.11307624291761D-02-.27679693556328D-02-.56397614250673D-070.60489374890830D-03 +0.14807347482913D-02-.63046120296902D-030.48519036072652D-070.11486189942573D-02 +0.19822015607658D-070.34346149882586D-020.21620149426170D+000.75013914559599D+00 +-.41594545821959D-010.23001641991110D-01-.21329455503104D-060.38863668997839D-03 +0.95111524156504D-03-.90066805569516D-07-.11329705153353D-02-.27733691365127D-02 +-.55481893361765D-070.70585197416099D-030.17278649507091D-020.65500410251589D-03 +-.49563651388466D-07-.11066737477859D-02-.20248847157395D-07-.33915930176889D-02 + 5 a eigenvalue=-.35077589523852D+01 nsaos=36 +0.36617304334783D-040.56355484941536D-04-.20526488738366D-020.43507955678494D-03 +0.60570286976601D-050.26783482216393D+000.65580300721241D+000.32460795394452D-06 +0.13773473693184D-010.33724942608514D-01-.10742118042138D-06-.33962225606069D-02 +-.83159954413840D-02-.52397345879368D-03-.28183813963602D-07-.38973134443652D-05 +-.11509560369959D-070.89949268810944D-030.32688042077245D-040.65015647064372D-04 +-.18746819321662D-02-.13306810476624D-03-.60075000206628D-05-.25804105035540D+00 +-.63182132168455D+00-.31988449340140D-06-.13252355775126D-01-.32448921031492D-01 +0.10999865575229D-060.32634950363978D-020.79910337755271D-02-.54151958275670D-03 +-.25492032142070D-070.65663132657482D-05-.10407726877415D-070.95122127340017D-03 + 6 a eigenvalue=-.35072430352194D+01 nsaos=36 +0.92399265547811D-04-.27926887497141D-03-.47518085415363D-020.15268988457067D-01 +0.96016839629100D-060.25804614012399D+000.63188016693278D+000.10951878976031D-06 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+-.36949806031806D+000.79477985660261D-06-.15094291232759D+00-.13964271432517D-05 + 32 a eigenvalue=0.64661194084050D+00 nsaos=36 +0.32131205862109D-090.24340225334989D-080.13142552950494D-07-.40228148375382D-07 +-.74717379312142D-060.21909090274923D-07-.54421054007969D-080.46615717061344D-05 +0.99941769761983D-06-.42211471023334D-06-.53443531899639D-05-.11500651935013D-04 +0.47150977521045D-05-.68758590839007D-05-.33472150459684D+000.81009157866292D-05 +0.81938318878972D+00-.39666713792406D-05-.40241196117305D-09-.29626913208316D-08 +-.14475346185746D-070.41415419001152D-070.66388485658822D-06-.19446411798644D-07 +0.10574737033102D-07-.43002980205155D-05-.10092446517469D-050.40169139714982D-06 +0.39155874320676D-050.11512729435561D-04-.46881753582048D-05-.68773862889507D-05 +-.33472754531811D+000.80948992885090D-050.81939758186721D+00-.39762538155423D-05 + 33 a eigenvalue=0.73753053267827D+00 nsaos=36 +-.30837159928332D-07-.99067977012659D-070.60968633260777D-05-.32491876639564D-05 +0.20642616340043D+000.44233168989216D-070.11644772397845D-06-.11571493623448D+01 +-.67263396368822D-06-.16816339758925D-050.14279945590146D+010.12023074997563D-05 +0.30134088770358D-050.62396667938010D-06-.44424209608229D+00-.17661773734684D-05 +-.18147231185543D+00-.47095544745168D-05-.65427283787043D-080.80804538523869D-07 +0.66039134189940D-05-.31535030461266D-05-.20645361190789D+00-.85646357279767D-07 +-.21914016627520D-060.11572627675059D+010.82672934396600D-060.20643813919234D-05 +-.14283607885900D+01-.11833122376621D-05-.29716133200025D-050.57096887619119D-06 +-.44426971782838D+00-.15176967444960D-05-.18148359764172D+00-.41089126006048D-05 + 34 a eigenvalue=0.78062590580331D+00 nsaos=36 +-.50791927247377D-02-.43095909383949D-01-.18002213204530D+000.12503624060265D+00 +0.10154225849770D-05-.30830316267421D-01-.75472440056528D-01-.35348550488802D-05 +0.10012455501073D+000.24510498061123D+000.10290900264158D-050.80421883794367D-01 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+0.18114527761766D+00-.43241993721899D+01-.26181837783750D-050.25367386374330D-01 +0.62096044031168D-010.57654210756010D-05-.63692871951566D-01-.15591066986656D+00 +0.20769147190923D-04-.53969278427950D+00-.13211257399830D+010.23142455524271D+00 +0.13018643748073D-04-.31157099089426D+000.53119259330036D-05-.10362769134910D+01 + 36 a eigenvalue=0.99069213148717D+00 nsaos=36 +0.67403789061430D-060.53895490674755D-050.10143475010386D-040.82209446249316D-04 +0.21153653356651D+000.79618913713691D-060.19547569455199D-05-.73884705033413D+00 +-.33066212834258D-05-.81212394011213D-05-.18327400041678D+01-.10988501489930D-04 +-.26850355629550D-04-.37056945449217D-050.10682174650412D+010.59077191977854D-05 +0.43637796470844D+000.18459404541400D-04-.67334431132630D-06-.53842881372257D-05 +-.10115481230747D-04-.82232306899577D-040.21153504742500D+000.79937405371569D-06 +0.19545829899251D-05-.73883629766878D+00-.33207934039619D-05-.81192193576810D-05 +-.18327521408306D+01-.10959482029948D-04-.26858669680521D-040.37034811902686D-05 +-.10682260368701D+01-.59027781541113D-05-.43638146592354D+00-.18464040363608D-04 +$end diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper.diis_errvec b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper.diis_errvec new file mode 100644 index 0000000..90dac57 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper.diis_errvec differ diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper.diis_oldfock b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper.diis_oldfock new file mode 100644 index 0000000..65b9085 Binary files /dev/null and b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper.diis_oldfock differ diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper_bands.txt b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper_bands.txt new file mode 100644 index 0000000..8aefcbf --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/riper_bands.txt @@ -0,0 +1,76 @@ +k-point 0.0000000000 0.0000000000 0.0000000000 +closed shell bands + -65.4759602393 2.0000000000 + -65.4756665983 2.0000000000 + -5.0908128744 2.0000000000 + -5.0905925122 2.0000000000 + -3.5077589524 2.0000000000 + -3.5072430352 2.0000000000 + -3.5048505005 2.0000000000 + -3.5046674250 2.0000000000 + -3.5031954647 2.0000000000 + -3.5012244314 2.0000000000 + -0.5421077964 2.0000000000 + -0.3013345327 2.0000000000 + -0.2511248904 2.0000000000 + -0.2386702281 2.0000000000 + -0.1297969290 0.0000000000 + -0.0884428577 0.0000000000 + -0.0393693728 0.0000000000 + 0.0559263469 0.0000000000 + 0.1161459891 0.0000000000 + 0.1671828701 0.0000000000 + 0.2403640571 0.0000000000 + 0.2614138717 0.0000000000 + 0.3175952596 0.0000000000 + 0.3551907075 0.0000000000 + 0.3578677124 0.0000000000 + 0.3902767700 0.0000000000 + 0.4245994212 0.0000000000 + 0.5125128005 0.0000000000 + 0.5196859589 0.0000000000 + 0.5431105364 0.0000000000 + 0.6376719282 0.0000000000 + 0.6466119408 0.0000000000 + 0.7375305327 0.0000000000 + 0.7806259058 0.0000000000 + 0.8663948977 0.0000000000 + 0.9906921315 0.0000000000 +k-point 0.2500000000 0.0000000000 0.0000000000 +closed shell bands + -65.4759588946 2.0000000000 + -65.4757267556 2.0000000000 + -5.0907820630 2.0000000000 + -5.0906603974 2.0000000000 + -3.5077181340 2.0000000000 + -3.5073717754 2.0000000000 + -3.5048273153 2.0000000000 + -3.5047075380 2.0000000000 + -3.5028385123 2.0000000000 + -3.5014523475 2.0000000000 + -0.5198107217 2.0000000000 + -0.3541503701 2.0000000000 + -0.2661815861 2.0000000000 + -0.2170510113 1.9999995530 + -0.1456645391 0.0000004470 + -0.0707028760 0.0000000000 + 0.0061242644 0.0000000000 + 0.0396695775 0.0000000000 + 0.1267377564 0.0000000000 + 0.1982858397 0.0000000000 + 0.2215093038 0.0000000000 + 0.2410418862 0.0000000000 + 0.3171010805 0.0000000000 + 0.3330558503 0.0000000000 + 0.3738600107 0.0000000000 + 0.3828581157 0.0000000000 + 0.4278966315 0.0000000000 + 0.4682946791 0.0000000000 + 0.5497780475 0.0000000000 + 0.5748876656 0.0000000000 + 0.6043037011 0.0000000000 + 0.6064041910 0.0000000000 + 0.6788535153 0.0000000000 + 0.6982532149 0.0000000000 + 0.8552885204 0.0000000000 + 1.0233193085 0.0000000000 diff --git a/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/time.stat b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/time.stat new file mode 100644 index 0000000..6b757fa --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/job_2021-12-20-10-03-01-488049-57445/time.stat @@ -0,0 +1,286 @@ +scf_energy + +real 0m2.736s +user 0m2.394s +sys 0m0.077s + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.010s +sys 0m0.006s + +scf_energy + +real 0m1.756s +user 0m1.695s +sys 0m0.053s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.011s +sys 0m0.004s + +scf_energy + +real 0m1.487s +user 0m1.444s +sys 0m0.039s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.010s +sys 0m0.005s + +scf_energy + +real 0m1.782s +user 0m1.734s +sys 0m0.042s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.011s +sys 0m0.004s + +scf_energy + +real 0m1.934s +user 0m1.864s +sys 0m0.050s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.011s +sys 0m0.005s + +scf_energy + +real 0m1.948s +user 0m1.861s +sys 0m0.059s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.012s +sys 0m0.004s + +scf_energy + +real 0m1.764s +user 0m1.710s +sys 0m0.047s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.011s +sys 0m0.005s + +scf_energy + +real 0m1.870s +user 0m1.827s +sys 0m0.037s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.010s +sys 0m0.005s + +scf_energy + +real 0m1.768s +user 0m1.726s +sys 0m0.036s + + +statpt + statpt ended normally + +real 0m0.018s +user 0m0.009s +sys 0m0.008s + +scf_energy + +real 0m1.363s +user 0m1.323s +sys 0m0.035s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.012s +sys 0m0.004s + +scf_energy + +real 0m1.499s +user 0m1.454s +sys 0m0.039s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.012s +sys 0m0.004s + +scf_energy + +real 0m1.419s +user 0m1.381s +sys 0m0.033s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.014s +sys 0m0.002s + +scf_energy + +real 0m1.567s +user 0m1.503s +sys 0m0.043s + + +statpt + statpt ended normally + +real 0m0.017s +user 0m0.012s +sys 0m0.004s + +scf_energy + +real 0m1.142s +user 0m1.114s +sys 0m0.024s + + +statpt + statpt ended normally + +real 0m0.017s +user 0m0.011s +sys 0m0.006s + +scf_energy + +real 0m1.138s +user 0m1.104s +sys 0m0.027s + + +statpt + statpt ended normally + +real 0m0.018s +user 0m0.010s +sys 0m0.007s + +scf_energy + +real 0m1.427s +user 0m1.378s +sys 0m0.040s + + +statpt + statpt ended normally + +real 0m0.017s +user 0m0.012s +sys 0m0.005s + +scf_energy + +real 0m1.135s +user 0m1.105s +sys 0m0.026s + + +statpt + statpt ended normally + +real 0m0.018s +user 0m0.016s +sys 0m0.002s + +scf_energy + +real 0m1.298s +user 0m1.256s +sys 0m0.030s + + +statpt + statpt ended normally + +real 0m0.017s +user 0m0.011s +sys 0m0.006s + +scf_energy + +real 0m1.160s +user 0m1.121s +sys 0m0.027s + + +statpt + statpt ended normally + +real 0m0.019s +user 0m0.013s +sys 0m0.005s + +scf_energy + +real 0m1.012s +user 0m0.970s +sys 0m0.039s + + +statpt + statpt ended normally + +real 0m0.018s +user 0m0.011s +sys 0m0.007s + +scf_energy + +real 0m1.003s +user 0m0.975s +sys 0m0.025s + + diff --git a/tests/testfiles/flows/jobex_maker/006_riper/si.cif b/tests/testfiles/flows/jobex_maker/006_riper/si.cif new file mode 100644 index 0000000..007e86c --- /dev/null +++ b/tests/testfiles/flows/jobex_maker/006_riper/si.cif @@ -0,0 +1,28 @@ +# generated using pymatgen +data_Si +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.86697465 +_cell_length_b 3.86697465 +_cell_length_c 3.86697465 +_cell_angle_alpha 60.00000000 +_cell_angle_beta 60.00000000 +_cell_angle_gamma 60.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Si +_chemical_formula_sum Si2 +_cell_volume 40.88829285 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Si Si0 1 0.25000000 0.25000000 0.25000000 1 + Si Si1 1 0.00000000 0.00000000 0.00000000 1 diff --git a/tests/testfiles/flows/ricc2_maker/001_default/MnH2.xyz b/tests/testfiles/flows/ricc2_maker/001_default/MnH2.xyz new file mode 100644 index 0000000..956d3c3 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/MnH2.xyz @@ -0,0 +1,5 @@ +3 + +Mn 0.000000 0.000000 0.015197 +H 0.000000 1.668534 -0.189960 +H 0.000000 -1.668534 -0.189960 \ No newline at end of file diff --git a/tests/testfiles/flows/ricc2_maker/001_default/create_and_run_flow.py b/tests/testfiles/flows/ricc2_maker/001_default/create_and_run_flow.py new file mode 100644 index 0000000..7597685 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/create_and_run_flow.py @@ -0,0 +1,20 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for ricc2_maker test "001_default".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import Ricc2Maker + +ricc2_maker = Ricc2Maker(db_file="fake.yaml") + +ms = Molecule.from_file("MnH2.xyz") + +f = ricc2_maker.make(ms, unpaired_electrons=4, charge=1) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/alpha b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/alpha new file mode 100644 index 0000000..a271235 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/alpha @@ -0,0 +1,124 @@ +$uhfmo_alpha expanded format(4d20.14) +# uhf orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.24052815365071D+03 nsaos=28 +-.99551382631351D+00-.14466242163122D-010.30945025027267D-02-.19113886252505D-02 +0.45710879056250D-030.28021644079678D-32-.67772006373817D-17-.50803707558432D-05 +-.76407415039423D-320.15216073504023D-160.15424983662544D-040.11555026512659D-34 +0.14242056094182D-170.21393000340728D-040.58224109240843D-04-.27569358740691D-20 +-.25489879456329D-17-.12095539917576D-170.10399146072874D-030.78775074532177D-04 +-.10399454605776D-20-.10543804536118D-17-.45625659808882D-180.14069661479453D-03 +0.54698901136702D-030.43385151242357D-030.54698901136702D-030.43385151242357D-03 + 2 a eigenvalue=-.29100126241798D+02 nsaos=28 +-.33353519548798D+000.10449164161618D+010.13496680464982D-010.84921986664636D-03 +0.25122175084962D-020.38577088600350D-230.23578194098822D-150.38534729396656D-04 +-.10518924625972D-220.14383908645285D-16-.13597734287241D-030.15907677661265D-25 +-.61525682326865D-170.67486698455998D-04-.52841034043216D-03-.10365048138316D-16 +-.54006821737193D-17-.10108690346973D-15-.94376992421422D-03-.23619028008613D-04 +-.39098061226213D-17-.15041511366210D-17-.38131052439762D-16-.42184882785405D-04 +-.26172051394434D-02-.23146315887865D-02-.26172051394433D-02-.23146315887865D-02 + 3 a eigenvalue=-.24807949927177D+02 nsaos=28 +0.52434899861942D-16-.19401405277981D-150.46037407877166D-150.41496203541697D-14 +0.23120429123110D-140.18905514086554D-160.99369303116004D+000.59447303543298D-10 +-.51550203736708D-160.17690791389459D-010.10305540814356D-110.77958921997726D-19 +-.46525775251461D-02-.13301257557175D-120.14172025670007D-14-.10667263332273D-15 +-.81193368491616D-040.40678187453740D-160.24909181202434D-14-.18980101624293D-14 +-.40238049000425D-160.18126691272925D-030.15344243870497D-16-.34051474814539D-14 +-.22888328007923D-030.15438082307063D-020.22888328008900D-03-.15438082307205D-02 + 4 a eigenvalue=-.24807929185889D+02 nsaos=28 +-.17176263102350D-050.59435754523003D-05-.69287404703537D-060.66744995226549D-04 +0.37602695513295D-04-.93587695769390D-16-.59439110349450D-100.99382869798459D+00 +0.25518823566890D-15-.10579848451753D-110.17228979647574D-01-.38591893566236D-18 +0.27829920432145D-12-.22236705864454D-020.23174263738324D-04-.54679150794228D-16 +0.47427078401882D-140.98916790067031D-170.41390509341876D-04-.31925903517921D-04 +-.20625555781523D-16-.10885702144781D-130.37312462641100D-17-.57021419223084D-04 +0.81564102527204D-04-.11855165315041D-030.81564102499815D-04-.11855165296573D-03 + 5 a eigenvalue=-.24807928657589D+02 nsaos=28 +-.59290300540404D-240.13565390167514D-23-.10262656937229D-22-.31473340769878D-22 +-.61534571253040D-220.99383084899862D+000.15352133040398D-24-.51321936783540D-24 +0.17221865199245D-01-.43516506016337D-240.14379552467737D-23-.21957281229605D-02 +0.71867706133393D-270.58518384078475D-230.28335384590986D-160.25636966566988D-16 +-.66157957963135D-23-.35983349979934D-160.29630199478191D-170.10688389279524D-16 +0.96705357767235D-17-.24955354303612D-23-.13573301366917D-160.11176496891998D-17 +-.11368271621684D-210.12816834790570D-21-.11455077721953D-210.12742889325239D-21 + 6 a eigenvalue=-.38097616664775D+01 nsaos=28 +-.12183617530520D+000.46113819976294D+00-.10830561335747D+01-.15646187988682D-01 +0.30932197714373D-020.18967763271131D-180.17193393878278D-15-.63230993155336D-04 +-.51719940361280D-180.89248047281986D-150.19647622468659D-030.78215613209686D-21 +0.40333502858723D-16-.10375444244153D-030.71947313142058D-03-.50921581660604D-16 +-.19571473361791D-14-.27683546605780D-160.12850185750711D-020.26663855691513D-04 +-.19208160839525D-16-.74086816768471D-15-.10442527479929D-160.47623112455690D-04 +0.40189711668186D-020.33787410018253D-020.40189711668189D-020.33787410018257D-02 + 7 a eigenvalue=-.24739778460508D+01 nsaos=28 +0.94246083044581D-15-.18601625016394D-140.17148986718423D-13-.11468928402666D-12 +-.59347924415043D-130.16925892237678D-12-.39183214928470D+000.16710894780393D-09 +-.46152312456665D-120.10683578652664D+01-.45566058227202D-090.69795738251542D-15 +-.16876891277037D-020.69001155272383D-120.16177168853949D-130.27180909727685D-15 +0.10220795426707D-030.40929684113621D-160.29425151747486D-130.14179721244405D-14 +0.10252927516937D-150.49637879944565D-050.15439111078783D-160.27331900810381D-14 +0.11730583284421D-020.16760333614982D-02-.11730583282722D-02-.16760333612579D-02 + 8 a eigenvalue=-.24739515395347D+01 nsaos=28 +0.20282833509603D-05-.36604864759866D-050.38808297556273D-04-.27044912980344D-03 +-.13978679432307D-030.10090335215788D-110.16703459539232D-090.39200780544561D+00 +-.27513604431140D-11-.45543163149158D-09-.10688975964591D+010.41608583210981D-14 +0.71945556525089D-120.16186408743881D-020.38560166348255D-040.89976272649627D-15 +-.40476996528962D-13-.69724445043190D-160.68870577443257D-040.35631091550038D-05 +0.33940004619535D-15-.94977559000766D-15-.26300800390737D-160.63639088791760D-05 +0.20044005054461D-030.28279238707896D-030.20044005154256D-030.28279238850607D-03 + 9 a eigenvalue=-.24739509855200D+01 nsaos=28 +0.23892632596373D-16-.79033958483729D-160.28925688308161D-150.26992200654852D-15 +0.17586529458025D-150.39201146624356D+000.16910730573386D-12-.10089248546407D-11 +-.10689088304853D+01-.46123901616541D-120.27516657041568D-110.16165014703743D-02 +0.72888893688448D-15-.41672707348995D-14-.12334662563946D-150.12489623451988D-15 +-.67449091160233D-14-.73873967707829D-15-.94002839390283D-15-.18256137068973D-16 +0.47112184709786D-16-.25297611152679D-14-.27866044362947D-15-.30409419608105D-15 +-.15863035230357D-14-.19310482849777D-14-.20276080390126D-15-.16763943357906D-15 + 10 a eigenvalue=-.64437745394694D+00 nsaos=28 +0.27578726591857D-02-.89202312443248D-020.33904906091423D-010.33069246190267D-02 +0.11055934895169D-020.12851485882163D-15-.32633139070614D-140.13041982720334D-02 +-.35042512558434D-150.99052766399818D-14-.39809189564436D-020.52994485055535D-18 +-.16042251984486D-150.99175881994903D-050.38278482391659D+000.53204672159906D-13 +0.23566544072267D-120.41359357070831D-130.68367474406914D+000.14439870865221D+00 +0.20069366797620D-130.88907955246586D-130.15601188276728D-130.25790403384233D+00 +-.90556270399128D-01-.77199712477842D-01-.90556270399070D-01-.77199712477793D-01 + 11 a eigenvalue=-.63272758216652D+00 nsaos=28 +-.11356437423360D-140.38140714555004D-14-.12809127678974D-13-.12488423261365D-14 +-.40873788967988D-150.31252269800107D-14-.32837582837917D-02-.16969817608524D-14 +-.85216453988836D-140.10023379185512D-010.49864826463981D-140.12887209746818D-16 +-.18041112121829D-04-.72919327202231D-17-.10382796404202D-110.36235661714321D-12 +0.82957781694228D+00-.61794625931002D-120.32277024123589D-12-.39165217065240D-12 +0.13668476029953D-120.31292525397971D+00-.23309588492599D-120.12174776258768D-12 +-.28051843860523D-01-.23906407469827D-010.28051843860578D-010.23906407469874D-01 + 12 a eigenvalue=-.63191681316829D+00 nsaos=28 +0.23394460373756D-15-.80724725142222D-150.23828312532795D-140.27070937159961D-14 +0.11368548112951D-14-.26196848805518D-15-.93573668667937D-150.34874843072773D-15 +0.29856434453544D-150.35677545750836D-14-.95337650979449D-15-.12074652895519D-18 +-.67827348371464D-17-.82871657223693D-170.10907119386362D+00-.79036281819550D+00 +0.32929649493795D-12-.23302891736634D+00-.61068217159695D-010.41142811483253D-01 +-.29813324013901D+000.12421394729833D-12-.87900979880518D-01-.23035579397447D-01 +-.18059055621322D-13-.15505948753708D-130.32174558475977D-16-.90630696385764D-16 + 13 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.13067148288411D-160.15798913398652D-15-.10667464650858D-14-.16742852256652D-14 +-.72522492805031D-15-.10300292687705D-160.36273224635022D-14-.15531645517710D-15 +0.67415640376192D-15-.11010406585939D-130.47353645472384D-15-.15335296278813D-17 +0.24449734421991D-160.21906874609231D-16-.25925690765724D+000.17660342126266D+00 +-.10143459120886D-11-.75837226078411D+000.14515617346942D+00-.97794456076188D-01 +0.66616684120946D-01-.38262198655750D-12-.28606606248927D+000.54754448623257D-01 +0.35094863123893D-130.30155497561526D-13-.25946686161440D-13-.21854677024449D-13 + 14 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.57138402916769D-150.19958787517539D-14-.64018665848471D-14-.48865981550848D-14 +-.20801368280411D-140.27119703132688D-150.24646618855355D-14-.37951170493479D-15 +-.70266497878190D-15-.73789474893889D-140.11959895700579D-140.10333438045262D-17 +-.19633853730153D-160.57564987745874D-16-.67060769350762D+00-.19682367846667D+00 +-.70347883515968D-120.25528562618570D+000.37546867147470D+00-.25296033660090D+00 +-.74243979659013D-01-.26535621950282D-120.96296446573012D-010.14163076630175D+00 +0.42070683521681D-130.36540289615287D-130.18249629918012D-140.22086986841119D-14 + 15 a eigenvalue=-.44527009272402D+00 nsaos=28 +0.13852056093892D-11-.41691046646482D-110.18530273205609D-10-.20811472846286D-10 +-.89782399714174D-11-.41569279489260D-15-.49671202106084D-010.26469656177976D-12 +0.11334813851573D-140.15168622931929D+00-.80784650342517D-12-.17141539808001D-17 +-.26714303184007D-030.55455148337281D-14-.84445045710714D-11-.37731022275398D-14 +-.85848133812458D-010.33587402235770D-14-.15102458511680D-10-.31849818712844D-11 +-.14232541898168D-14-.32386322701124D-010.12669524458735D-14-.56961493348556D-11 +-.42560653446930D+00-.36274028405659D+000.42560653443253D+000.36274028402539D+00 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/auxbasis b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/auxbasis new file mode 100644 index 0000000..caf41ae --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/auxbasis @@ -0,0 +1,238 @@ +$cbas +* +mn def-SV(P) +# mn (11s9p7d6f4g) / [9s7p5d3f2g] {311111111/2211111/22111/411/22} +* + 3 s + 99.367910000 -0.46910932000 + 43.169587000 1.2232541800 + 19.542687000 0.16158665000 + 1 s + 9.1875030000 1.0000000000 + 1 s + 4.4683720000 1.0000000000 + 1 s + 2.2385930000 1.0000000000 + 1 s + 1.1498090000 1.0000000000 + 1 s + 0.60240200000 1.0000000000 + 1 s + 0.32018600000 1.0000000000 + 1 s + 0.17167900000 1.0000000000 + 1 s + 0.92322000000E-01 1.0000000000 + 2 p + 155.39782000 -0.53416708000 + 41.596456000 1.5588753900 + 2 p + 13.623422000 -1.1303057100 + 3.6878562600 1.9136755100 + 1 p + 1.3426672900 1.0000000000 + 1 p + 0.78431978000 1.0000000000 + 1 p + 0.41450198000 1.0000000000 + 1 p + 0.21710395000 1.0000000000 + 1 p + 0.99175320000E-01 1.0000000000 + 2 d + 76.699633000 0.97947023000 + 19.921464000 10.000314190 + 2 d + 6.2107812000 0.55889086000 + 3.1876949000 1.3275798400 + 1 d + 1.6360046500 1.0000000000 + 1 d + 0.73210843000 1.0000000000 + 1 d + 0.34714648000 1.0000000000 + 4 f + 44.933327000 -1.0664606400 + 14.445398000 0.16186427000 + 5.3363089000 2.2908107900 + 2.6879106200 1.1647178100 + 1 f + 1.1877547400 1.0000000000 + 1 f + 0.50636700000 1.0000000000 + 2 g + 12.011508000 1.0098466800 + 3.9886972800 1.2016503800 + 2 g + 1.7212468000 -0.25704078000 + 0.61711554000 -0.29403204000 +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +mn def-SV(P) +# mn (19s14p12d10f7g3h1i) / [16s13p11d9f5g3h1i] +# {4111111111111111/2111111111111/21111111111/211111111/31111/111/1} +* + 4 s + 9788.4866108 0.13660023300 + 4008.7557696 0.16334008080 + 1707.3467639 0.52938590560 + 755.53022200 0.82122527810 + 1 s + 346.99674370 1.0000000000 + 1 s + 165.19176370 1.0000000000 + 1 s + 81.395927300 1.0000000000 + 1 s + 41.442134000 1.0000000000 + 1 s + 21.761540900 1.0000000000 + 1 s + 11.760767100 1.0000000000 + 1 s + 6.5264617000 1.0000000000 + 1 s + 3.7095620000 1.0000000000 + 1 s + 2.1537198000 1.0000000000 + 1 s + 1.2735462000 1.0000000000 + 1 s + 0.76464930000 1.0000000000 + 1 s + 0.46465560000 1.0000000000 + 1 s + 0.28481860000 1.0000000000 + 1 s + 0.17550210000 1.0000000000 + 1 s + 0.10833220000 1.0000000000 + 2 p + 1463.0145205 0.39413987870 + 602.83382780 0.91905046440 + 1 p + 255.91596090 1.0000000000 + 1 p + 111.72974550 1.0000000000 + 1 p + 50.067349400 1.0000000000 + 1 p + 22.978402400 1.0000000000 + 1 p + 10.775912200 1.0000000000 + 1 p + 5.1508015000 1.0000000000 + 1 p + 2.5028391000 1.0000000000 + 1 p + 1.2328755000 1.0000000000 + 1 p + 0.61386510000 1.0000000000 + 1 p + 0.30802890000 1.0000000000 + 1 p + 0.15528930000 1.0000000000 + 1 p + 0.78409900000E-01 1.0000000000 + 2 d + 369.60918890 0.27884257680 + 151.25024570 0.96033682500 + 1 d + 64.206540500 1.0000000000 + 1 d + 28.198648800 1.0000000000 + 1 d + 12.774280500 1.0000000000 + 1 d + 5.9491702000 1.0000000000 + 1 d + 2.8379600000 1.0000000000 + 1 d + 1.3812747000 1.0000000000 + 1 d + 0.68306550000 1.0000000000 + 1 d + 0.34170200000 1.0000000000 + 1 d + 0.17213230000 1.0000000000 + 1 d + 0.86914400000E-01 1.0000000000 + 2 f + 106.38625990 0.28225855800 + 37.807641300 0.95933836910 + 1 f + 16.171535700 1.0000000000 + 1 f + 7.2306715000 1.0000000000 + 1 f + 3.4170401000 1.0000000000 + 1 f + 1.6045253000 1.0000000000 + 1 f + 0.70733480000 1.0000000000 + 1 f + 0.38576340000 1.0000000000 + 1 f + 0.19398950000 1.0000000000 + 1 f + 0.99919500000E-01 1.0000000000 + 3 g + 42.507457800 0.81593185200E-01 + 17.173096300 0.33277631560 + 7.7297774000 0.68855138800 + 1 g + 3.6090220000 0.63913962640 + 1 g + 1.7234279000 1.0000000000 + 1 g + 0.87056730000 1.0000000000 + 1 g + 0.43931090000 1.0000000000 + 1 h + 8.0012528796 1.0000000000 + 1 h + 2.6007191764 1.0000000000 + 1 h + 0.84734477000 1.0000000000 + 1 i + 4.5603442468 1.0000000000 +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/basis b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/basis new file mode 100644 index 0000000..90782ca --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/basis @@ -0,0 +1,55 @@ +$basis +* +mn def-SV(P) +# mn (14s9p5d) / [5s3p2d] {63311/531/41} +* + 6 s + 56137.009037 0.14321304702E-02 + 8429.2063943 0.10972509162E-01 + 1917.8277233 0.54382468712E-01 + 541.36230198 0.18884335129 + 176.00069142 0.38198025054 + 60.500477010 0.29156772596 + 3 s + 117.17282882 -0.10933661328 + 13.596973368 0.64305039431 + 5.5483996341 0.45848970584 + 3 s + 9.4662853530 -0.22538977259 + 1.5595006070 0.72307758657 + 0.65230205868 0.45300721536 + 1 s + 0.84003734475E-01 1.0000000000 + 1 s + 0.31256098581E-01 1.0000000000 + 5 p + 706.00497535 0.95055518167E-02 + 166.19728820 0.70356271142E-01 + 52.452061906 0.27005556982 + 18.746932862 0.52574344602 + 6.9282991622 0.34254033223 + 3 p + 3.4772204938 0.33994073736 + 1.3406906449 0.57203836254 + 0.50498803038 0.23847605831 + 4 d + 35.423264935 0.26985304111E-01 + 9.7814221451 0.14383458648 + 3.2673488767 0.36418958377 + 1.1026472189 0.48152670661 + 1 d + 0.33743205934 0.31458754360 + 1 p + 0.12765000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/beta b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/beta new file mode 100644 index 0000000..debbb62 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/beta @@ -0,0 +1,124 @@ +$uhfmo_beta expanded format(4d20.14) +# uhf orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.24052815365071D+03 nsaos=28 +-.99551382631351D+00-.14466242163122D-010.30945025027267D-02-.19113886252505D-02 +0.45710879056250D-030.28021644079678D-32-.67772006373817D-17-.50803707558432D-05 +-.76407415039423D-320.15216073504023D-160.15424983662544D-040.11555026512659D-34 +0.14242056094182D-170.21393000340728D-040.58224109240843D-04-.27569358740691D-20 +-.25489879456329D-17-.12095539917576D-170.10399146072874D-030.78775074532177D-04 +-.10399454605776D-20-.10543804536118D-17-.45625659808882D-180.14069661479453D-03 +0.54698901136702D-030.43385151242357D-030.54698901136702D-030.43385151242357D-03 + 2 a eigenvalue=-.29100126241798D+02 nsaos=28 +-.33353519548798D+000.10449164161618D+010.13496680464982D-010.84921986664636D-03 +0.25122175084962D-020.38577088600350D-230.23578194098822D-150.38534729396656D-04 +-.10518924625972D-220.14383908645285D-16-.13597734287241D-030.15907677661265D-25 +-.61525682326865D-170.67486698455998D-04-.52841034043216D-03-.10365048138316D-16 +-.54006821737193D-17-.10108690346973D-15-.94376992421422D-03-.23619028008613D-04 +-.39098061226213D-17-.15041511366210D-17-.38131052439762D-16-.42184882785405D-04 +-.26172051394434D-02-.23146315887865D-02-.26172051394433D-02-.23146315887865D-02 + 3 a eigenvalue=-.24807949927177D+02 nsaos=28 +0.52434899861942D-16-.19401405277981D-150.46037407877166D-150.41496203541697D-14 +0.23120429123110D-140.18905514086554D-160.99369303116004D+000.59447303543298D-10 +-.51550203736708D-160.17690791389459D-010.10305540814356D-110.77958921997726D-19 +-.46525775251461D-02-.13301257557175D-120.14172025670007D-14-.10667263332273D-15 +-.81193368491616D-040.40678187453740D-160.24909181202434D-14-.18980101624293D-14 +-.40238049000425D-160.18126691272925D-030.15344243870497D-16-.34051474814539D-14 +-.22888328007923D-030.15438082307063D-020.22888328008900D-03-.15438082307205D-02 + 4 a eigenvalue=-.24807929185889D+02 nsaos=28 +-.17176263102350D-050.59435754523003D-05-.69287404703537D-060.66744995226549D-04 +0.37602695513295D-04-.93587695769390D-16-.59439110349450D-100.99382869798459D+00 +0.25518823566890D-15-.10579848451753D-110.17228979647574D-01-.38591893566236D-18 +0.27829920432145D-12-.22236705864454D-020.23174263738324D-04-.54679150794228D-16 +0.47427078401882D-140.98916790067031D-170.41390509341876D-04-.31925903517921D-04 +-.20625555781523D-16-.10885702144781D-130.37312462641100D-17-.57021419223084D-04 +0.81564102527204D-04-.11855165315041D-030.81564102499815D-04-.11855165296573D-03 + 5 a eigenvalue=-.24807928657589D+02 nsaos=28 +-.59290300540404D-240.13565390167514D-23-.10262656937229D-22-.31473340769878D-22 +-.61534571253040D-220.99383084899862D+000.15352133040398D-24-.51321936783540D-24 +0.17221865199245D-01-.43516506016337D-240.14379552467737D-23-.21957281229605D-02 +0.71867706133393D-270.58518384078475D-230.28335384590986D-160.25636966566988D-16 +-.66157957963135D-23-.35983349979934D-160.29630199478191D-170.10688389279524D-16 +0.96705357767235D-17-.24955354303612D-23-.13573301366917D-160.11176496891998D-17 +-.11368271621684D-210.12816834790570D-21-.11455077721953D-210.12742889325239D-21 + 6 a eigenvalue=-.38097616664775D+01 nsaos=28 +-.12183617530520D+000.46113819976294D+00-.10830561335747D+01-.15646187988682D-01 +0.30932197714373D-020.18967763271131D-180.17193393878278D-15-.63230993155336D-04 +-.51719940361280D-180.89248047281986D-150.19647622468659D-030.78215613209686D-21 +0.40333502858723D-16-.10375444244153D-030.71947313142058D-03-.50921581660604D-16 +-.19571473361791D-14-.27683546605780D-160.12850185750711D-020.26663855691513D-04 +-.19208160839525D-16-.74086816768471D-15-.10442527479929D-160.47623112455690D-04 +0.40189711668186D-020.33787410018253D-020.40189711668189D-020.33787410018257D-02 + 7 a eigenvalue=-.24739778460508D+01 nsaos=28 +0.94246083044581D-15-.18601625016394D-140.17148986718423D-13-.11468928402666D-12 +-.59347924415043D-130.16925892237678D-12-.39183214928470D+000.16710894780393D-09 +-.46152312456665D-120.10683578652664D+01-.45566058227202D-090.69795738251542D-15 +-.16876891277037D-020.69001155272383D-120.16177168853949D-130.27180909727685D-15 +0.10220795426707D-030.40929684113621D-160.29425151747486D-130.14179721244405D-14 +0.10252927516937D-150.49637879944565D-050.15439111078783D-160.27331900810381D-14 +0.11730583284421D-020.16760333614982D-02-.11730583282722D-02-.16760333612579D-02 + 8 a eigenvalue=-.24739515395347D+01 nsaos=28 +0.20282833509603D-05-.36604864759866D-050.38808297556273D-04-.27044912980344D-03 +-.13978679432307D-030.10090335215788D-110.16703459539232D-090.39200780544561D+00 +-.27513604431140D-11-.45543163149158D-09-.10688975964591D+010.41608583210981D-14 +0.71945556525089D-120.16186408743881D-020.38560166348255D-040.89976272649627D-15 +-.40476996528962D-13-.69724445043190D-160.68870577443257D-040.35631091550038D-05 +0.33940004619535D-15-.94977559000766D-15-.26300800390737D-160.63639088791760D-05 +0.20044005054461D-030.28279238707896D-030.20044005154256D-030.28279238850607D-03 + 9 a eigenvalue=-.24739509855200D+01 nsaos=28 +0.23892632596373D-16-.79033958483729D-160.28925688308161D-150.26992200654852D-15 +0.17586529458025D-150.39201146624356D+000.16910730573386D-12-.10089248546407D-11 +-.10689088304853D+01-.46123901616541D-120.27516657041568D-110.16165014703743D-02 +0.72888893688448D-15-.41672707348995D-14-.12334662563946D-150.12489623451988D-15 +-.67449091160233D-14-.73873967707829D-15-.94002839390283D-15-.18256137068973D-16 +0.47112184709786D-16-.25297611152679D-14-.27866044362947D-15-.30409419608105D-15 +-.15863035230357D-14-.19310482849777D-14-.20276080390126D-15-.16763943357906D-15 + 10 a eigenvalue=-.64437745394694D+00 nsaos=28 +0.27578726591857D-02-.89202312443248D-020.33904906091423D-010.33069246190267D-02 +0.11055934895169D-020.12851485882163D-15-.32633139070614D-140.13041982720334D-02 +-.35042512558434D-150.99052766399818D-14-.39809189564436D-020.52994485055535D-18 +-.16042251984486D-150.99175881994903D-050.38278482391659D+000.53204672159906D-13 +0.23566544072267D-120.41359357070831D-130.68367474406914D+000.14439870865221D+00 +0.20069366797620D-130.88907955246586D-130.15601188276728D-130.25790403384233D+00 +-.90556270399128D-01-.77199712477842D-01-.90556270399070D-01-.77199712477793D-01 + 11 a eigenvalue=-.63272758216652D+00 nsaos=28 +-.11356437423360D-140.38140714555004D-14-.12809127678974D-13-.12488423261365D-14 +-.40873788967988D-150.31252269800107D-14-.32837582837917D-02-.16969817608524D-14 +-.85216453988836D-140.10023379185512D-010.49864826463981D-140.12887209746818D-16 +-.18041112121829D-04-.72919327202231D-17-.10382796404202D-110.36235661714321D-12 +0.82957781694228D+00-.61794625931002D-120.32277024123589D-12-.39165217065240D-12 +0.13668476029953D-120.31292525397971D+00-.23309588492599D-120.12174776258768D-12 +-.28051843860523D-01-.23906407469827D-010.28051843860578D-010.23906407469874D-01 + 12 a eigenvalue=-.63191681316829D+00 nsaos=28 +0.23394460373756D-15-.80724725142222D-150.23828312532795D-140.27070937159961D-14 +0.11368548112951D-14-.26196848805518D-15-.93573668667937D-150.34874843072773D-15 +0.29856434453544D-150.35677545750836D-14-.95337650979449D-15-.12074652895519D-18 +-.67827348371464D-17-.82871657223693D-170.10907119386362D+00-.79036281819550D+00 +0.32929649493795D-12-.23302891736634D+00-.61068217159695D-010.41142811483253D-01 +-.29813324013901D+000.12421394729833D-12-.87900979880518D-01-.23035579397447D-01 +-.18059055621322D-13-.15505948753708D-130.32174558475977D-16-.90630696385764D-16 + 13 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.13067148288411D-160.15798913398652D-15-.10667464650858D-14-.16742852256652D-14 +-.72522492805031D-15-.10300292687705D-160.36273224635022D-14-.15531645517710D-15 +0.67415640376192D-15-.11010406585939D-130.47353645472384D-15-.15335296278813D-17 +0.24449734421991D-160.21906874609231D-16-.25925690765724D+000.17660342126266D+00 +-.10143459120886D-11-.75837226078411D+000.14515617346942D+00-.97794456076188D-01 +0.66616684120946D-01-.38262198655750D-12-.28606606248927D+000.54754448623257D-01 +0.35094863123893D-130.30155497561526D-13-.25946686161440D-13-.21854677024449D-13 + 14 a eigenvalue=-.63191681316828D+00 nsaos=28 +-.57138402916769D-150.19958787517539D-14-.64018665848471D-14-.48865981550848D-14 +-.20801368280411D-140.27119703132688D-150.24646618855355D-14-.37951170493479D-15 +-.70266497878190D-15-.73789474893889D-140.11959895700579D-140.10333438045262D-17 +-.19633853730153D-160.57564987745874D-16-.67060769350762D+00-.19682367846667D+00 +-.70347883515968D-120.25528562618570D+000.37546867147470D+00-.25296033660090D+00 +-.74243979659013D-01-.26535621950282D-120.96296446573012D-010.14163076630175D+00 +0.42070683521681D-130.36540289615287D-130.18249629918012D-140.22086986841119D-14 + 15 a eigenvalue=-.44527009272402D+00 nsaos=28 +0.13852056093892D-11-.41691046646482D-110.18530273205609D-10-.20811472846286D-10 +-.89782399714174D-11-.41569279489260D-15-.49671202106084D-010.26469656177976D-12 +0.11334813851573D-140.15168622931929D+00-.80784650342517D-12-.17141539808001D-17 +-.26714303184007D-030.55455148337281D-14-.84445045710714D-11-.37731022275398D-14 +-.85848133812458D-010.33587402235770D-14-.15102458511680D-10-.31849818712844D-11 +-.14232541898168D-14-.32386322701124D-010.12669524458735D-14-.56961493348556D-11 +-.42560653446930D+00-.36274028405659D+000.42560653443253D+000.36274028402539D+00 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/control b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/control new file mode 100644 index 0000000..fa98e13 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/control @@ -0,0 +1,80 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +mn 1 \ + basis =mn def-SV(P) \ + cbas =mn def-SV(P) \ + jkbas =mn def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$uhfmo_alpha file=alpha +$uhfmo_beta file=beta +$uhf +$alpha shells + a 1-15 ( 1 ) +$beta shells + a 1-11 ( 1 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=1.000 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 6 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=3 + nbf(CAO)=30 + nbf(AO)=28 +$last step define +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/coord b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/coord new file mode 100644 index 0000000..bfcfeec --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-646028-16595/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/alpha b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/alpha new file mode 100644 index 0000000..13e31c4 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/alpha @@ -0,0 +1,230 @@ +$uhfmo_alpha scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft_rimp2 <--- +# UHF total energy is -1150.4262241154 a.u. +# + 1 a eigenvalue=-.24086401663675D+03 nsaos=28 +0.99551867896872D+000.14489276919246D-01-.29904228991869D-020.13701358336452D-02 +-.63631061701574D-030.13036691570346D-16-.74008535007826D-120.73908996274593D-06 +0.43222596797448D-180.14585845287084D-120.39482494444907D-05-.75036570694550D-17 +-.72345448800841D-13-.26661407773256D-040.18977307491510D-04-.58574632160615D-15 +-.21987225169445D-150.51206052761024D-150.33874378147789D-04-.65137756310345D-04 +0.97204242426852D-150.24453061141650D-14-.79717392272278D-15-.11632610345423D-03 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+0.55759450968729D-11-.13394305078788D-100.94916168112203D-100.50543332244967D-09 +0.71197608170013D-09-.43693249589200D-15-.17493472413874D-010.96083537244307D-10 +0.22983769556116D-140.62789479908600D-01-.33137403425285D-090.11824448293080D-14 +-.33461527533217D+000.86317156159759D-090.14169931637867D-080.89535959885024D-14 +-.66562157538255D+00-.78676914243555D-130.80017797298996D-09-.20774480871252D-08 +-.11052406638468D-130.10429928390240D+010.11874803061967D-12-.10382337995408D-08 +0.27673705587915D+000.17211080759905D-01-.27673705455059D+00-.17211083737664D-01 + 28 a eigenvalue=0.11834917887986D+01 nsaos=28 +0.88371552240945D-02-.21138064079191D-010.14288917988669D+00-.35458837752163D+00 +0.15515353784515D+000.96961635226712D-16-.12846111201658D-090.32825134011592D-02 +0.14465396498369D-150.50707528398387D-09-.12049855975155D-01-.28183074171023D-16 +-.28230796511006D-080.57090237121211D-01-.30803171377459D+00-.29603699647755D-14 +-.27164321579036D-09-.17507815163351D-14-.55005524332197D+000.58325538050779D+00 +0.37866449410417D-140.67189928944076D-090.14496997450424D-140.10418117018154D+01 +0.71448072927423D+00-.22199493468840D+000.71448072447214D+00-.22199493403687D+00 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/auxbasis b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/auxbasis new file mode 100644 index 0000000..caf41ae --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/auxbasis @@ -0,0 +1,238 @@ +$cbas +* +mn def-SV(P) +# mn (11s9p7d6f4g) / [9s7p5d3f2g] {311111111/2211111/22111/411/22} +* + 3 s + 99.367910000 -0.46910932000 + 43.169587000 1.2232541800 + 19.542687000 0.16158665000 + 1 s + 9.1875030000 1.0000000000 + 1 s + 4.4683720000 1.0000000000 + 1 s + 2.2385930000 1.0000000000 + 1 s + 1.1498090000 1.0000000000 + 1 s + 0.60240200000 1.0000000000 + 1 s + 0.32018600000 1.0000000000 + 1 s + 0.17167900000 1.0000000000 + 1 s + 0.92322000000E-01 1.0000000000 + 2 p + 155.39782000 -0.53416708000 + 41.596456000 1.5588753900 + 2 p + 13.623422000 -1.1303057100 + 3.6878562600 1.9136755100 + 1 p + 1.3426672900 1.0000000000 + 1 p + 0.78431978000 1.0000000000 + 1 p + 0.41450198000 1.0000000000 + 1 p + 0.21710395000 1.0000000000 + 1 p + 0.99175320000E-01 1.0000000000 + 2 d + 76.699633000 0.97947023000 + 19.921464000 10.000314190 + 2 d + 6.2107812000 0.55889086000 + 3.1876949000 1.3275798400 + 1 d + 1.6360046500 1.0000000000 + 1 d + 0.73210843000 1.0000000000 + 1 d + 0.34714648000 1.0000000000 + 4 f + 44.933327000 -1.0664606400 + 14.445398000 0.16186427000 + 5.3363089000 2.2908107900 + 2.6879106200 1.1647178100 + 1 f + 1.1877547400 1.0000000000 + 1 f + 0.50636700000 1.0000000000 + 2 g + 12.011508000 1.0098466800 + 3.9886972800 1.2016503800 + 2 g + 1.7212468000 -0.25704078000 + 0.61711554000 -0.29403204000 +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +mn def-SV(P) +# mn (19s14p12d10f7g3h1i) / [16s13p11d9f5g3h1i] +# {4111111111111111/2111111111111/21111111111/211111111/31111/111/1} +* + 4 s + 9788.4866108 0.13660023300 + 4008.7557696 0.16334008080 + 1707.3467639 0.52938590560 + 755.53022200 0.82122527810 + 1 s + 346.99674370 1.0000000000 + 1 s + 165.19176370 1.0000000000 + 1 s + 81.395927300 1.0000000000 + 1 s + 41.442134000 1.0000000000 + 1 s + 21.761540900 1.0000000000 + 1 s + 11.760767100 1.0000000000 + 1 s + 6.5264617000 1.0000000000 + 1 s + 3.7095620000 1.0000000000 + 1 s + 2.1537198000 1.0000000000 + 1 s + 1.2735462000 1.0000000000 + 1 s + 0.76464930000 1.0000000000 + 1 s + 0.46465560000 1.0000000000 + 1 s + 0.28481860000 1.0000000000 + 1 s + 0.17550210000 1.0000000000 + 1 s + 0.10833220000 1.0000000000 + 2 p + 1463.0145205 0.39413987870 + 602.83382780 0.91905046440 + 1 p + 255.91596090 1.0000000000 + 1 p + 111.72974550 1.0000000000 + 1 p + 50.067349400 1.0000000000 + 1 p + 22.978402400 1.0000000000 + 1 p + 10.775912200 1.0000000000 + 1 p + 5.1508015000 1.0000000000 + 1 p + 2.5028391000 1.0000000000 + 1 p + 1.2328755000 1.0000000000 + 1 p + 0.61386510000 1.0000000000 + 1 p + 0.30802890000 1.0000000000 + 1 p + 0.15528930000 1.0000000000 + 1 p + 0.78409900000E-01 1.0000000000 + 2 d + 369.60918890 0.27884257680 + 151.25024570 0.96033682500 + 1 d + 64.206540500 1.0000000000 + 1 d + 28.198648800 1.0000000000 + 1 d + 12.774280500 1.0000000000 + 1 d + 5.9491702000 1.0000000000 + 1 d + 2.8379600000 1.0000000000 + 1 d + 1.3812747000 1.0000000000 + 1 d + 0.68306550000 1.0000000000 + 1 d + 0.34170200000 1.0000000000 + 1 d + 0.17213230000 1.0000000000 + 1 d + 0.86914400000E-01 1.0000000000 + 2 f + 106.38625990 0.28225855800 + 37.807641300 0.95933836910 + 1 f + 16.171535700 1.0000000000 + 1 f + 7.2306715000 1.0000000000 + 1 f + 3.4170401000 1.0000000000 + 1 f + 1.6045253000 1.0000000000 + 1 f + 0.70733480000 1.0000000000 + 1 f + 0.38576340000 1.0000000000 + 1 f + 0.19398950000 1.0000000000 + 1 f + 0.99919500000E-01 1.0000000000 + 3 g + 42.507457800 0.81593185200E-01 + 17.173096300 0.33277631560 + 7.7297774000 0.68855138800 + 1 g + 3.6090220000 0.63913962640 + 1 g + 1.7234279000 1.0000000000 + 1 g + 0.87056730000 1.0000000000 + 1 g + 0.43931090000 1.0000000000 + 1 h + 8.0012528796 1.0000000000 + 1 h + 2.6007191764 1.0000000000 + 1 h + 0.84734477000 1.0000000000 + 1 i + 4.5603442468 1.0000000000 +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/basis b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/basis new file mode 100644 index 0000000..90782ca --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/basis @@ -0,0 +1,55 @@ +$basis +* +mn def-SV(P) +# mn (14s9p5d) / [5s3p2d] {63311/531/41} +* + 6 s + 56137.009037 0.14321304702E-02 + 8429.2063943 0.10972509162E-01 + 1917.8277233 0.54382468712E-01 + 541.36230198 0.18884335129 + 176.00069142 0.38198025054 + 60.500477010 0.29156772596 + 3 s + 117.17282882 -0.10933661328 + 13.596973368 0.64305039431 + 5.5483996341 0.45848970584 + 3 s + 9.4662853530 -0.22538977259 + 1.5595006070 0.72307758657 + 0.65230205868 0.45300721536 + 1 s + 0.84003734475E-01 1.0000000000 + 1 s + 0.31256098581E-01 1.0000000000 + 5 p + 706.00497535 0.95055518167E-02 + 166.19728820 0.70356271142E-01 + 52.452061906 0.27005556982 + 18.746932862 0.52574344602 + 6.9282991622 0.34254033223 + 3 p + 3.4772204938 0.33994073736 + 1.3406906449 0.57203836254 + 0.50498803038 0.23847605831 + 4 d + 35.423264935 0.26985304111E-01 + 9.7814221451 0.14383458648 + 3.2673488767 0.36418958377 + 1.1026472189 0.48152670661 + 1 d + 0.33743205934 0.31458754360 + 1 p + 0.12765000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/beta b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/beta new file mode 100644 index 0000000..1e3b6a9 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/beta @@ -0,0 +1,230 @@ +$uhfmo_beta scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft_rimp2 <--- +# UHF total energy is -1150.4262241154 a.u. +# + 1 a eigenvalue=-.24086317265405D+03 nsaos=28 +0.99553014566472D+000.14453389483254D-01-.29913929548051D-020.13702200637815D-02 +-.63641278809154D-03-.75490514664897D-17-.59039668398120D-12-.58826329498381D-06 +-.61924834799383D-170.20313556767363D-120.37097159183880D-050.20287046750924D-17 +-.99694420740329D-13-.26677483994251D-040.18675314817969D-04-.23838507921219D-15 +0.23992225878388D-15-.52109038464738D-170.33365047257702D-04-.64976566312169D-04 +0.25659449479581D-150.40273195677664D-140.56716957210651D-16-.11605405319712D-03 +-.13868448087199D-03-.70721353675158D-04-.13868448088432D-03-.70721353755409D-04 + 2 a eigenvalue=-.29382135739709D+02 nsaos=28 +-.33374818348517D+000.10457987501867D+010.11849697010776D-01-.21431598840060D-02 +0.94023975968280D-03-.86706577789600D-15-.13592845389423D-090.16593365602396D-03 +0.67335601914093D-17-.12525438402675D-100.33203328084648D-040.14572868148305D-16 +0.47251026493269D-110.33049215140411D-04-.98071187052409D-04-.44751616481885D-15 +0.74158714408307D-120.15695369139145D-17-.16912417449759D-030.11193609219209D-03 +0.41484095316786D-15-.44045329496650D-12-.10640341851269D-150.19764848623902D-03 +0.15896608993473D-030.12426681492360D-030.15896609033399D-030.12426681877561D-03 + 3 a eigenvalue=-.25099982825525D+02 nsaos=28 +-.47416363182044D-100.15086658969975D-09-.96338784549396D-110.50531359908762D-11 +-.10642662058177D-110.92131141786294D-130.99497989456747D+000.20583733606632D-08 +0.12694573274861D-140.14177990368815D-010.29384110599490D-10-.21566022904811D-15 +-.39414399434581D-02-.45466597048000D-110.78186488273333D-11-.33235902662120D-16 +-.13425599363251D-040.28900969359719D-160.13505316694885D-10-.31841943199890D-11 +-.76120897489827D-160.14229523514359D-03-.38159891173577D-16-.55581191047633D-11 +0.12574384077497D-030.15872827923206D-02-.12574384397129D-03-.15872827947682D-02 + 4 a eigenvalue=-.25093133625932D+02 nsaos=28 +0.15976394766182D-15-.45676130664106D-15-.18472208271889D-160.76346940639219D-15 +0.52982722498237D-150.99504924241795D+00-.91961335700340D-130.75669045405486D-11 +0.13929630461976D-01-.17351291947884D-140.10682890970524D-12-.19375192311199D-02 +0.89327664605664D-16-.15058428774263D-130.23461648023898D-150.18156836907760D-04 +0.14052846555687D-15-.11609921651577D-100.29746539150436D-15-.35920697333059D-15 +-.36751737079249D-050.64596671479493D-150.34336571579545D-11-.44265215083316D-15 +-.27451863340200D-15-.17416087558146D-140.24160493526238D-16-.21908684161450D-14 + 5 a eigenvalue=-.25093078492375D+02 nsaos=28 +0.64015001765743D-04-.20582316565484D-030.36961460478778D-040.11647030755132D-03 +0.76979859378009D-04-.75672281392968D-11-.20586129122538D-080.99504899887343D+00 +-.10592912040977D-12-.28720405925160D-100.13930832697046D-010.14720849794436D-13 +0.73098439944885D-11-.19596003194432D-020.23254135622770D-04-.18937890611672D-15 +-.11624804851441D-100.76991239842546D-160.43327334582996D-05-.29491416715638D-04 +0.17719134063720D-150.32206634891506D-11-.26759337158686D-16-.45193916037408D-04 +0.53402402541047D-05-.16141478727563D-030.53402403456032D-05-.16141478148747D-03 + 6 a eigenvalue=-.39524026955269D+01 nsaos=28 +0.12117334683584D+00-.45899172615506D+000.10833192522797D+010.12549694265958D-01 +-.39973803053194D-020.34164825836707D-150.50599403945801D-09-.10911993594429D-02 +0.75212143603967D-15-.13632919528295D-080.28838324016616D-020.93236535646756D-16 +-.44723104015019D-10-.13349825900505D-030.91047527701064D-030.53432569425856D-15 +0.22389598108428D-10-.58362608450453D-150.17267115728932D-020.17801094390789D-03 +-.64108592878283D-150.42897349109338D-110.39351892364112D-150.27930252171962D-03 +0.22334938532860D-02-.11621479760829D-020.22334938793883D-02-.11621480150822D-02 + 7 a eigenvalue=-.25826590764586D+01 nsaos=28 +0.15877717863430D-09-.59565559946255D-090.14932341051887D-08-.35824320339483D-09 +0.11465053840916D-09-.17633113037310D-13-.38760614990169D+00-.32316017145635D-08 +0.49588392906650D-130.10644617863200D+010.88752551418729D-080.39831409592047D-16 +0.77621753265151D-020.44492906040207D-100.33666693796746D-09-.69592126029094D-15 +0.35234912430124D-020.29836435612931D-160.56735946013193D-090.14136396104811D-09 +-.18022115186958D-15-.69999776810355D-03-.15560588070319D-150.24128175724925D-09 +0.11027889213476D-01-.16821006378427D-02-.11027889346885D-010.16821007451737D-02 + 8 a eigenvalue=-.25745440727461D+01 nsaos=28 +0.26873310919934D-16-.87374088890101D-160.12744110436486D-15-.25512173469409D-15 +0.54307161577024D-15-.38845470406370D+000.17905216427180D-130.14616985900387D-12 +0.10670451175598D+01-.48991021535906D-13-.40150328365552D-120.41993546355066D-02 +-.17862163476477D-14-.17241016999746D-14-.86049558149313D-150.10850686714095D-02 +0.16563586205333D-15-.49264857486548D-090.93542987202471D-15-.86068147091085D-15 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b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/control new file mode 100644 index 0000000..e640a4e --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/control @@ -0,0 +1,91 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +mn 1 \ + basis =mn def-SV(P) \ + cbas =mn def-SV(P) \ + jkbas =mn def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$uhfmo_alpha file=alpha +$uhfmo_beta file=beta +$uhf +$alpha shells + a 1-15 ( 1 ) +$beta shells + a 1-11 ( 1 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=1.000 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 6 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=3 + nbf(CAO)=30 + nbf(AO)=28 +$last step ridft +$orbital_max_rnorm 0.46629368257065E-05 +$last SCF energy change = -1150.4262 +$subenergy Etot E1 Ej Ex En +-1150.426224115 -1609.078717195 494.1993905102 -51.44449523552 15.89759780485 +$ssquare from ridft + 6.705 (not to be modified here) +$charge from ridft + 1.000 (not to be modified here) +$dipole from ridft + x -0.00000000000000 y -0.00000013257667 z 0.19654721348101 a.u. + | dipole | = 0.4995769617 debye +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/coord b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/coord new file mode 100644 index 0000000..bfcfeec --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/custodian.json b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/energy b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/energy new file mode 100644 index 0000000..978f122 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1150.426224115 1150.101279251 -2300.527503366 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/ridft.err b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/ridft.out b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/ridft.out new file mode 100644 index 0000000..7066161 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/ridft.out @@ -0,0 +1,627 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 12:09:34.735 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.02871817 mn 25.000 0 + 0.00000000 3.15307229 -0.35897237 h 1.000 0 + 0.00000000 -3.15307229 -0.35897237 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.01499548 + center of nuclear charge: 0.00000000 0.00000000 0.00000035 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 66 24 def-SV(P) [5s3p2d|14s9p5d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 74 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 14 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 300 264 def-SV(P) [16s13p11d9f5g3h1i|19s14p12d10f7g3h1i] + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 3 340 300 + --------------------------------------------------------------------------- + + total number of primitive shells : 74 + total number of contracted shells : 70 + total number of cartesian basis functions : 417 + total number of SCF-basis functions : 300 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 15.377318652 + + ------------------------ + nuclear repulsion energy : 15.8975978048 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.111399E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 28 15 + + number of basis functions : 28 + number of occupied orbitals : 15 + + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : expanded + + reading orbital data $uhfmo_beta from file beta + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + virtual MOs provided and orthogonalized by Cholesky decomposition + + UHF mode switched on ! + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 105 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 3 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 2 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.2380555791381E-06 largest = 11.87865759200 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file alpha + + + Starting SCF iterations + + + BLOCKING OF ALPHA-MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 15 + this requires 2 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 15 1 -> 15 + + + + BLOCKING OF BETA-MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 11 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 11 1 -> 11 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1149.5110446363 -1634.3895518 468.98090932 0.000D+00 0.111D-09 + RI-K = -52.5068906268 Coul = 521.487799943 + current damping = 1.000 + + max. resid. norm for Fia-block= 4.723D-01 for orbital 10a alpha + max. resid. fock norm = 8.487D-01 for orbital 19a beta + irrep a : virtual orbitals shifted by 0.18120 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1149.9967965247 -1620.6701361 454.77574177 0.241D-01 0.718D-10 + RI-K = -51.6206915398 Coul = 506.396433308 + current damping = 0.950 + + Norm of current diis error: 0.62813 + max. resid. norm for Fia-block= 1.957D-01 for orbital 11a alpha + max. resid. fock norm = 2.003D-01 for orbital 16a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1150.1672712775 -1612.4950464 446.43017729 0.150D-01 0.541D-10 + RI-K = -51.2326613258 Coul = 497.662838614 + current damping = 0.850 + + Norm of current diis error: 0.34792 + max. resid. norm for Fia-block= 1.364D-01 for orbital 11a beta + max. resid. fock norm = 1.383D-01 for orbital 11a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1150.2485801497 -1610.2812358 444.13505785 0.109D-01 0.473D-10 + RI-K = -51.1988771176 Coul = 495.333934971 + current damping = 0.750 + + Norm of current diis error: 0.26063 + max. resid. norm for Fia-block= 1.313D-01 for orbital 11a beta + max. resid. fock norm = 1.320D-01 for orbital 11a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1150.3099032183 -1609.2369815 443.02948049 0.121D-01 0.401D-10 + RI-K = -51.2229545328 Coul = 494.252435020 + current damping = 0.650 + + Norm of current diis error: 0.19484 + max. resid. norm for Fia-block= 1.140D-01 for orbital 11a beta + max. resid. fock norm = 1.143D-01 for orbital 11a beta + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1150.3529135063 -1608.5896255 442.33911421 0.124D-01 0.334D-10 + RI-K = -51.2570168216 Coul = 493.596131033 + current damping = 0.550 + + Norm of current diis error: 0.14589 + max. resid. norm for Fia-block= 1.014D-01 for orbital 10a beta + max. resid. fock norm = 1.016D-01 for orbital 10a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1150.3779102731 -1608.1031101 441.82760206 0.965D-02 0.290D-10 + RI-K = -51.2811013899 Coul = 493.108703446 + current damping = 0.450 + + Norm of current diis error: 0.11878 + max. resid. norm for Fia-block= 8.752D-02 for orbital 10a beta + max. resid. fock norm = 8.756D-02 for orbital 10a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1150.3925554682 -1607.6389651 441.34881183 0.578D-02 0.264D-10 + RI-K = -51.2901474591 Coul = 492.638959285 + current damping = 0.300 + + Norm of current diis error: 0.99855E-01 + max. resid. norm for Fia-block= 7.466D-02 for orbital 10a beta + max. resid. fock norm = 7.469D-02 for orbital 10a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 9 -1150.4038259889 -1607.6162142 441.31479037 0.355D-02 0.244D-10 + RI-K = -51.3140580381 Coul = 492.628848407 + current damping = 0.150 + + Norm of current diis error: 0.85050E-01 + max. resid. norm for Fia-block= 6.453D-02 for orbital 10a beta + max. resid. fock norm = 6.454D-02 for orbital 10a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 10 -1150.4134281800 -1607.9020263 441.59100027 0.285D-02 0.226D-10 + RI-K = -51.3481487724 Coul = 492.939149042 + current damping = 0.200 + + Norm of current diis error: 0.67116E-01 + max. resid. norm for Fia-block= 5.540D-02 for orbital 14a alpha + max. resid. fock norm = 5.564D-02 for orbital 14a alpha + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 11 -1150.4201610369 -1608.2561194 441.93836052 0.373D-02 0.213D-10 + RI-K = -51.3795875527 Coul = 493.317948072 + current damping = 0.100 + + Norm of current diis error: 0.47310E-01 + max. resid. norm for Fia-block= 5.163D-02 for orbital 14a alpha + max. resid. fock norm = 5.187D-02 for orbital 14a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 12 -1150.4241636944 -1608.6052665 442.28350496 0.430D-02 0.202D-10 + RI-K = -51.4076314691 Coul = 493.691136430 + current damping = 0.100 + + Norm of current diis error: 0.28452E-01 + max. resid. norm for Fia-block= 3.604D-02 for orbital 14a alpha + max. resid. fock norm = 3.624D-02 for orbital 14a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 13 -1150.4256815124 -1608.8491141 442.52583478 0.314D-02 0.196D-10 + RI-K = -51.4264103265 Coul = 493.952245109 + current damping = 0.100 + + Norm of current diis error: 0.15187E-01 + max. resid. norm for Fia-block= 2.481D-02 for orbital 14a alpha + max. resid. fock norm = 2.498D-02 for orbital 14a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 14 -1150.4261624709 -1609.0024175 442.67865723 0.215D-02 0.192D-10 + RI-K = -51.4386132788 Coul = 494.117270512 + current damping = 0.100 + + Norm of current diis error: 0.54114E-02 + max. resid. norm for Fia-block= 8.621D-03 for orbital 14a alpha + max. resid. fock norm = 8.689D-03 for orbital 14a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 15 -1150.4262193140 -1609.0606261 442.73680893 0.757D-03 0.191D-10 + RI-K = -51.4430559219 Coul = 494.179864854 + current damping = 0.100 + + Norm of current diis error: 0.15551E-02 + max. resid. norm for Fia-block= 2.393D-03 for orbital 14a alpha + max. resid. fock norm = 2.414D-03 for orbital 14a alpha + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 16 -1150.4262238428 -1609.0745777 442.75075605 0.221D-03 0.190D-10 + RI-K = -51.4441675586 Coul = 494.194923610 + current damping = 0.100 + + Norm of current diis error: 0.41055E-03 + max. resid. norm for Fia-block= 4.879D-04 for orbital 14a alpha + max. resid. fock norm = 4.921D-04 for orbital 14a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 17 -1150.4262240989 -1609.0783358 442.75451388 0.472D-04 0.190D-10 + RI-K = -51.4444560173 Coul = 494.198969901 + current damping = 0.100 + + Norm of current diis error: 0.10834E-03 + max. resid. norm for Fia-block= 8.592D-05 for orbital 10a beta + max. resid. fock norm = 8.601D-05 for orbital 10a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 18 -1150.4262241138 -1609.0786110 442.75478904 0.902D-05 0.190D-10 + RI-K = -51.4444841882 Coul = 494.199273231 + current damping = 0.100 + + Norm of current diis error: 0.33623E-04 + max. resid. norm for Fia-block= 2.319D-05 for orbital 10a beta + max. resid. fock norm = 2.320D-05 for orbital 10a beta + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 19 -1150.4262241151 -1609.0787544 442.75493250 0.211D-05 0.190D-10 + RI-K = -51.4444966813 Coul = 494.199429185 + current damping = 0.100 + + Norm of current diis error: 0.13469E-04 + max. resid. norm for Fia-block= 1.006D-05 for orbital 11a alpha + max. resid. fock norm = 1.061D-05 for orbital 11a alpha + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 20 -1150.4262241154 -1609.0787183 442.75489635 0.872D-06 0.317D-10 + RI-K = -51.4444950555 Coul = 494.199391409 + current damping = 0.150 + + Norm of current diis error: 0.70191E-05 + max. resid. norm for Fia-block= 7.034D-06 for orbital 11a alpha + max. resid. fock norm = 7.430D-06 for orbital 11a alpha + mo-orthogonalization: Cholesky decomposition + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 21 -1150.4262241154 -1609.0787172 442.75489527 0.563D-06 0.318D-10 + RI-K = -51.4444952355 Coul = 494.199390510 + current damping = 0.100 + + Norm of current diis error: 0.36700E-05 + max. resid. norm for Fia-block= 4.408D-06 for orbital 11a alpha + max. resid. fock norm = 4.663D-06 for orbital 11a alpha + + End of SCF iterations + + convergence criteria satisfied after 21 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1150.42622411542 | + ------------------------------------------ + : kinetic energy = 1150.10127925096 : + : potential energy = -2300.52750336638 : + : virial theorem = 1.99971754393 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $uhfmo_beta will be written to file beta + + orbitals $uhfmo_alpha will be written to file alpha + + alpha: + + irrep 11a 12a 13a 14a 15a + eigenvalues H -0.97480 -0.97214 -0.97214 -0.93291 -0.52645 + eV -26.5259 -26.4535 -26.4534 -25.3859 -14.3256 + occupation 1.0000 1.0000 1.0000 1.0000 1.0000 + + irrep 16a 17a 18a 19a 20a + eigenvalues H -0.37656 -0.11231 -0.10011 -0.06991 -0.02960 + eV -10.2469 -3.0561 -2.7241 -1.9024 -0.8055 + + beta: + + irrep 7a 8a 9a 10a 11a + eigenvalues H -2.58266 -2.57454 -2.57448 -0.75691 -0.69039 + eV -70.2783 -70.0575 -70.0556 -20.5968 -18.7865 + occupation 1.0000 1.0000 1.0000 1.0000 1.0000 + + irrep 12a 13a 14a 15a 16a + eigenvalues H -0.17811 -0.08104 -0.08008 -0.03652 -0.03436 + eV -4.8465 -2.2052 -2.1792 -0.9936 -0.9349 + + + _ _ _ + IRREP alpha occ. beta occ. tr(D*D-D) + + + a 15.00000000 11.00000000 -1.35226641 + + ------------------------------------------------- + + sum 15.00000000 11.00000000 -1.35226641 + + 6.70453282 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 27.000000 -26.000000 1.000000 + a-b 4.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z 0.000009 0.196538 0.196547 + + | dipole moment | = 0.1965 a.u. = 0.4996 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -8.892009 -8.892009 + yy 19.883730 -33.555247 -13.671517 + zz 0.278341 -9.192759 -8.914419 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -10.492648 + anisotropy= 4.768343 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.52645207 H = -14.32550 eV + LUMO : -0.37656344 H = -10.24682 eV + HOMO-LUMO gap: 0.14988863 H = +4.07868 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.57 seconds + total wall-time : 0.58 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 12:09:35.307 + diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/statistics b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/statistics new file mode 100644 index 0000000..f726632 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-34-722855-31315/statistics @@ -0,0 +1,366 @@ +Mon 20 Dec 12:09:34 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 7.75403696148 + total energy : -1149.5110446363 + one-electron energy : -1634.3895517576 + two-electron energy : 468.98090931654 + damping factor ttr : 1.000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.241467D-01 + + weight factors dlin for linear combination of density matrices : + 0.97878459 + accerr= 1.958 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.646 + + norm of difference density matrix : 0.675617538085 + norm of simple difference density : 0.695356719801 + norm of density matrix : 7.61954419641 + total energy : -1149.9967965247 + one-electron energy : -1620.6701360975 + two-electron energy : 454.77574176789 + energy increment : -0.4858 + damping factor ttr : 0.9500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.149884D-01 + + weight factors dlin for linear combination of density matrices : + 0.97020943 1.4578834 + accerr= 2.828 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.487 + + norm of difference density matrix : 0.375708562383 + norm of simple difference density : 0.491200608290 + norm of density matrix : 7.59654221093 + total energy : -1150.1672712775 + one-electron energy : -1612.4950463708 + two-electron energy : 446.43017728852 + energy increment : -0.1705 + damping factor ttr : 0.8500 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.109324D-01 + + weight factors dlin for linear combination of density matrices : + 0.96975200 1.4626845 1.7153213 + accerr= 3.530 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.426 + + norm of difference density matrix : 0.144965058471 + norm of simple difference density : 0.305394490321 + norm of density matrix : 7.61286327775 + total energy : -1150.2485801497 + one-electron energy : -1610.2812358083 + two-electron energy : 444.13505785371 + energy increment : -0.8131E-01 + damping factor ttr : 0.7500 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.120692D-01 + + weight factors dlin for linear combination of density matrices : + 0.97045875 1.3726540 2.2849625 2.3908514 + accerr= 5.003 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.361 + + norm of difference density matrix : 0.601687768876E-01 + norm of simple difference density : 0.306279099338 + norm of density matrix : 7.63845547645 + total energy : -1150.3099032183 + one-electron energy : -1609.2369815100 + two-electron energy : 443.02948048677 + energy increment : -0.6132E-01 + damping factor ttr : 0.6500 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.123773D-01 + + weight factors dlin for linear combination of density matrices : + 0.97142137 1.2567221 2.7018890 3.8720061 3.1710455 + accerr= 8.364 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.301 + + norm of difference density matrix : 0.300010879426E-01 + norm of simple difference density : 0.307887095961 + norm of density matrix : 7.67081227710 + total energy : -1150.3529135063 + one-electron energy : -1608.5896255223 + two-electron energy : 442.33911421106 + energy increment : -0.4301E-01 + damping factor ttr : 0.5500 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.964883D-02 + + weight factors dlin for linear combination of density matrices : + 0.97215645 1.1698879 2.9374102 4.9676660 5.6107471 + 3.1902232 + accerr= 14.062 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.261 + + norm of difference density matrix : 0.175364580810E-01 + norm of simple difference density : 0.250410983225 + norm of density matrix : 7.70118351591 + total energy : -1150.3779102731 + one-electron energy : -1608.1031101341 + two-electron energy : 441.82760205620 + energy increment : -0.2500E-01 + damping factor ttr : 0.4500 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.577708D-02 + + weight factors dlin for linear combination of density matrices : + 0.97235701 1.1254640 3.0459534 5.5473106 7.4376971 + 5.6210965 3.2933398 + accerr= 21.062 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.237 + + norm of difference density matrix : 0.119317230510E-01 + norm of simple difference density : 0.169673237572 + norm of density matrix : 7.72098719672 + total energy : -1150.3925554682 + one-electron energy : -1607.6389650986 + two-electron energy : 441.34881182552 + energy increment : -0.1465E-01 + damping factor ttr : 0.3000 + + -------------------- 9.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.354918D-02 + + weight factors dlin for linear combination of density matrices : + 0.97275153 1.0898917 3.0943992 5.7986431 8.8334729 + 7.9130037 7.1555643 2.7457418 + accerr= 30.556 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.219 + + norm of difference density matrix : 0.207338097147E-01 + norm of simple difference density : 0.139562525623 + norm of density matrix : 7.73625477336 + total energy : -1150.4038259889 + one-electron energy : -1607.6162141628 + two-electron energy : 441.31479036903 + energy increment : -0.1127E-01 + damping factor ttr : 0.1500 + + -------------------- 10.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.285339D-02 + + weight factors dlin for linear combination of density matrices : + 0.97304190 1.0605724 3.0979939 5.7635683 9.7827822 + 9.7087333 12.253683 6.0528718 3.0894549 + accerr= 44.462 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.204 + + norm of difference density matrix : 0.121581108080E-01 + norm of simple difference density : 0.134776400619 + norm of density matrix : 7.74469517722 + total energy : -1150.4134281800 + one-electron energy : -1607.9020262541 + two-electron energy : 441.59100026923 + energy increment : -0.9602E-02 + damping factor ttr : 0.2000 + + -------------------- 11.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.373187D-02 + + weight factors dlin for linear combination of density matrices : + 0.97296807 1.0412497 3.0711721 5.5142917 10.214637 + 10.585696 17.004666 10.616750 5.6301034 3.5401587 + accerr= 61.965 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.191 + + norm of difference density matrix : 0.605082798670E-02 + norm of simple difference density : 0.128909394301 + norm of density matrix : 7.74485756966 + total energy : -1150.4201610369 + one-electron energy : -1608.2561193612 + two-electron energy : 441.93836051942 + energy increment : -0.6733E-02 + damping factor ttr : 0.1000 + + -------------------- 12.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.430430D-02 + + weight factors dlin for linear combination of density matrices : + 0.97272272 1.0270341 3.0357939 5.1725128 10.311938 + 10.737640 20.603860 15.453898 8.2167451 7.3414773 + 3.6913553 + accerr= 82.048 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.182 + + norm of difference density matrix : 0.265036441336E-02 + norm of simple difference density : 0.124023159156 + norm of density matrix : 7.74113358768 + total energy : -1150.4241636944 + one-electron energy : -1608.6052664604 + two-electron energy : 442.28350496116 + energy increment : -0.4003E-02 + damping factor ttr : 0.1000 + + -------------------- 13.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.314277D-02 + + weight factors dlin for linear combination of density matrices : + 0.97253400 1.0180155 3.0117260 4.9106575 10.240030 + 10.515946 22.299500 18.773231 10.031579 10.682206 + 6.8107424 3.3206268 + accerr= 97.918 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.177 + + norm of difference density matrix : 0.172056237814E-02 + norm of simple difference density : 0.868355603922E-01 + norm of density matrix : 7.73769937853 + total energy : -1150.4256815124 + one-electron energy : -1608.8491140999 + two-electron energy : 442.52583478271 + energy increment : -0.1518E-02 + damping factor ttr : 0.1000 + + -------------------- 14.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.214885D-02 + + weight factors dlin for linear combination of density matrices : + 0.97238822 1.0118694 2.9958122 4.7329160 10.175223 + 10.313277 23.207117 20.946260 11.211997 13.241673 + 9.5460980 5.7036838 2.6790110 + accerr= 111.024 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.173 + + norm of difference density matrix : 0.150569254397E-02 + norm of simple difference density : 0.598976982281E-01 + norm of density matrix : 7.73548800048 + total energy : -1150.4261624709 + one-electron energy : -1609.0024175092 + two-electron energy : 442.67865723350 + energy increment : -0.4810E-03 + damping factor ttr : 0.1000 + + -------------------- 15.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.757178D-03 + + weight factors dlin for linear combination of density matrices : + 0.97234275 1.0096314 2.9903023 4.6717779 10.140532 + 10.214158 23.422101 21.679256 11.636893 14.216670 + 10.716714 7.0701713 4.0656179 1.7582864 + accerr= 116.488 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.172 + + norm of difference density matrix : 0.469187020470E-03 + norm of simple difference density : 0.218583081519E-01 + norm of density matrix : 7.73472409163 + total energy : -1150.4262193140 + one-electron energy : -1609.0606260509 + two-electron energy : 442.73680893202 + energy increment : -0.5684E-04 + damping factor ttr : 0.1000 + + -------------------- 16.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.220575D-03 + + weight factors dlin for linear combination of density matrices : + 0.97232419 1.0091705 2.9884432 4.6544668 10.127975 + 10.183675 23.472296 21.895236 11.754445 14.501412 + 11.102180 7.5759074 4.7171575 2.1794733 1.8625877 + accerr= 118.414 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.171 + + norm of difference density matrix : 0.136123310934E-03 + norm of simple difference density : 0.653676903893E-02 + norm of density matrix : 7.73445251327 + total energy : -1150.4262238428 + one-electron energy : -1609.0745776993 + two-electron energy : 442.75075605156 + energy increment : -0.4529E-05 + damping factor ttr : 0.1000 + + -------------------- 17.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.472305D-04 + + weight factors dlin for linear combination of density matrices : + 0.97232205 1.0090650 2.9880174 4.6510582 10.124403 + 10.176215 23.478260 21.939389 11.780572 14.560761 + 11.202461 7.7359813 4.9493787 2.3517807 2.3409963 + 1.7362740 + accerr= 119.018 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.171 + + norm of difference density matrix : 0.374111956211E-04 + norm of simple difference density : 0.152018687549E-02 + norm of density matrix : 7.73440184107 + total energy : -1150.4262240989 + one-electron energy : -1609.0783357872 + two-electron energy : 442.75451388343 + energy increment : -0.2560E-06 + damping factor ttr : 0.1000 + + -------------------- 18.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.902473D-05 + + weight factors dlin for linear combination of density matrices : + 0.97232108 1.0090796 2.9879015 4.6505169 10.123296 + 10.174614 23.477869 21.947713 11.784244 14.569671 + 11.225445 7.7758864 5.0213528 2.4107692 2.5356275 + 2.1981056 1.7290847 + accerr= 119.285 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.171 + + norm of difference density matrix : 0.167867686226E-04 + norm of simple difference density : 0.330844323599E-03 + norm of density matrix : 7.73438471770 + total energy : -1150.4262241138 + one-electron energy : -1609.0786109618 + two-electron energy : 442.75478904314 + energy increment : -0.1496E-07 + damping factor ttr : 0.1000 + + -------------------- 19.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.211171D-05 + + weight factors dlin for linear combination of density matrices : + 0.97232113 1.0090823 2.9878787 4.6504452 10.123045 + 10.174295 23.477578 21.948907 11.784961 14.570946 + 11.231029 7.7855717 5.0401025 2.4294232 2.6044343 + 2.4075427 2.3121550 2.0295433 + accerr= 119.534 crierr= 348.685 ilam= 0 grange= 0.0 chatol= 0.171 + + norm of difference density matrix : 0.265220274742E-05 + norm of simple difference density : 0.863803667921E-04 + norm of density matrix : 7.73438299261 + total energy : -1150.4262241151 + one-electron energy : -1609.0787544235 + two-electron energy : 442.75493250352 + energy increment : -0.1296E-08 + damping factor ttr : 0.1000 + + -------------------- 20.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.872103D-06 + + weight factors dlin for linear combination of density matrices : + 0.97170189 0.97495723 2.8072385 3.4941176 4.2561602 + 2.0967892 2.4762174 1.3580696 2.2293610 1.2400110 + 0.28525080 0.42753278E-01 0.12435889E-01 0.47950442E-02 0.51111059E-03 + 0.41183223E-04 0.33320574E-05 0.73643960E-06 0.14058751E-07 + accerr= 10.010 crierr= 10.000 ilam= 8 grange=-.38E-01 chatol= 0.285 + + norm of difference density matrix : 0.694988144810 + norm of simple difference density : 0.287514390017E-04 + norm of density matrix : 7.73438244019 + total energy : -1150.4262241154 + one-electron energy : -1609.0787182734 + two-electron energy : 442.75489635317 + energy increment : -0.2156E-09 + damping factor ttr : 0.1500 + + -------------------- 21.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.562794D-06 + + weight factors dlin for linear combination of density matrices : + 0.97152159 0.96501935 2.7546359 3.1573910 2.5476738 + -0.25546532 -3.6396434 -4.6383886 -0.55336104 -2.6421760 + -2.9025830 -2.2127556 -1.4524100 -0.70161102 -0.75685968 + -0.68693869 -0.53269439 -0.19207566 0.53788154 1.2912123 + accerr= 9.947 crierr= 10.000 ilam= 29 grange=-.35E-13 chatol= 0.286 + + norm of difference density matrix : 0.754137132363E-06 + norm of simple difference density : 0.168386632458E-04 + norm of density matrix : 7.73438270489 + total energy : -1150.4262241154 + one-electron energy : -1609.0787171949 + two-electron energy : 442.75489527468 + energy increment : -0.6185E-10 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/CCl0o-1--1---0 b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/CCl0o-1--1---0 new file mode 100644 index 0000000..2031a7a Binary files /dev/null and b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/CPHF_GINTRHS.001 b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/CPHF_GINTRHS.001 new file mode 100644 index 0000000..3ae8975 Binary files /dev/null and b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/alpha b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/alpha new file mode 100644 index 0000000..13e31c4 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/alpha @@ -0,0 +1,230 @@ +$uhfmo_alpha scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft_rimp2 <--- +# UHF total energy is -1150.4262241154 a.u. +# + 1 a eigenvalue=-.24086401663675D+03 nsaos=28 +0.99551867896872D+000.14489276919246D-01-.29904228991869D-020.13701358336452D-02 +-.63631061701574D-030.13036691570346D-16-.74008535007826D-120.73908996274593D-06 +0.43222596797448D-180.14585845287084D-120.39482494444907D-05-.75036570694550D-17 +-.72345448800841D-13-.26661407773256D-040.18977307491510D-04-.58574632160615D-15 +-.21987225169445D-150.51206052761024D-150.33874378147789D-04-.65137756310345D-04 +0.97204242426852D-150.24453061141650D-14-.79717392272278D-15-.11632610345423D-03 +-.13872869206359D-03-.70720676630926D-04-.13872869208081D-03-.70720676691537D-04 + 2 a eigenvalue=-.29510695533498D+02 nsaos=28 +-.33323944949126D+000.10437730387981D+010.16841882730658D-01-.34523186746739D-02 +0.15472506900523D-02-.45065148473884D-15-.11455812395719D-090.21799597724718D-03 +-.59873911121305D-17-.72060181917992D-11-.14959513285178D-040.52509283303939D-16 +0.22091390220150D-110.62996784450879D-04-.46756913405620D-040.61959226727139D-15 +0.48110549549498D-12-.95872383417903D-16-.82528942359187D-040.15046598443500D-03 +-.98468920177592D-15-.20330631349109D-120.18628497129560D-150.26771563919896D-03 +0.27419680110431D-030.18990135686787D-030.27419680196522D-030.18990135873513D-03 + 3 a eigenvalue=-.25224900043382D+02 nsaos=28 +-.38181930125742D-100.12186111379001D-09-.80741224089715D-130.65716895905169D-12 +0.12981302079217D-110.97379373758239D-120.99263526676534D+000.58591410057631D-08 +0.20348942859051D-130.20643039185616D-010.12152170415392D-09-.29586088796492D-14 +-.55897325489490D-02-.16412745712569D-100.61819213908943D-110.72179211196598D-17 +-.53087057404615D-040.26701633982708D-160.10567353727082D-10-.19707947662866D-11 +-.66679563491402D-170.22464949999602D-030.44046597559364D-16-.34087150423131D-11 +0.22126250500471D-030.22598822559154D-02-.22126250860509D-03-.22598822596646D-02 + 4 a eigenvalue=-.25223183173546D+02 nsaos=28 +0.64722002127294D-15-.21332436314284D-14-.11215679046295D-140.33487869700153D-14 +0.17043641164163D-140.99259790643618D+00-.97374452850958D-120.12916918864910D-10 +0.20660052648276D-01-.20572860550929D-130.26804791283478D-12-.27555127394682D-02 +0.59659562078539D-14-.36479423799950D-130.56070344430834D-150.13594207146831D-04 +-.52199617950393D-16-.11203640397919D-100.46953519841797D-15-.86628493788487D-15 +-.31299129314658D-05-.85999463767432D-150.34072602608261D-11-.13205548910828D-14 +-.19070731740413D-15-.55858083609591D-14-.29962920766872D-16-.75182258170295D-15 + 5 a eigenvalue=-.25223156068046D+02 nsaos=28 +0.64868480737147D-04-.20855418401460D-03-.56760923196589D-040.22652255689115D-03 +0.88373345672808D-04-.12916616235404D-10-.58590085112312D-080.99259583156890D+00 +-.26884611391213D-12-.12231618004974D-090.20666653236204D-010.35882619372293D-13 +0.32948845123453D-10-.27907035287297D-020.38063668914608D-04-.20972700140613D-15 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+-.66562157538255D+00-.78676914243555D-130.80017797298996D-09-.20774480871252D-08 +-.11052406638468D-130.10429928390240D+010.11874803061967D-12-.10382337995408D-08 +0.27673705587915D+000.17211080759905D-01-.27673705455059D+00-.17211083737664D-01 + 28 a eigenvalue=0.11834917887986D+01 nsaos=28 +0.88371552240945D-02-.21138064079191D-010.14288917988669D+00-.35458837752163D+00 +0.15515353784515D+000.96961635226712D-16-.12846111201658D-090.32825134011592D-02 +0.14465396498369D-150.50707528398387D-09-.12049855975155D-01-.28183074171023D-16 +-.28230796511006D-080.57090237121211D-01-.30803171377459D+00-.29603699647755D-14 +-.27164321579036D-09-.17507815163351D-14-.55005524332197D+000.58325538050779D+00 +0.37866449410417D-140.67189928944076D-090.14496997450424D-140.10418117018154D+01 +0.71448072927423D+00-.22199493468840D+000.71448072447214D+00-.22199493403687D+00 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/auxbasis b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/auxbasis new file mode 100644 index 0000000..caf41ae --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/auxbasis @@ -0,0 +1,238 @@ +$cbas +* +mn def-SV(P) +# mn (11s9p7d6f4g) / [9s7p5d3f2g] {311111111/2211111/22111/411/22} +* + 3 s + 99.367910000 -0.46910932000 + 43.169587000 1.2232541800 + 19.542687000 0.16158665000 + 1 s + 9.1875030000 1.0000000000 + 1 s + 4.4683720000 1.0000000000 + 1 s + 2.2385930000 1.0000000000 + 1 s + 1.1498090000 1.0000000000 + 1 s + 0.60240200000 1.0000000000 + 1 s + 0.32018600000 1.0000000000 + 1 s + 0.17167900000 1.0000000000 + 1 s + 0.92322000000E-01 1.0000000000 + 2 p + 155.39782000 -0.53416708000 + 41.596456000 1.5588753900 + 2 p + 13.623422000 -1.1303057100 + 3.6878562600 1.9136755100 + 1 p + 1.3426672900 1.0000000000 + 1 p + 0.78431978000 1.0000000000 + 1 p + 0.41450198000 1.0000000000 + 1 p + 0.21710395000 1.0000000000 + 1 p + 0.99175320000E-01 1.0000000000 + 2 d + 76.699633000 0.97947023000 + 19.921464000 10.000314190 + 2 d + 6.2107812000 0.55889086000 + 3.1876949000 1.3275798400 + 1 d + 1.6360046500 1.0000000000 + 1 d + 0.73210843000 1.0000000000 + 1 d + 0.34714648000 1.0000000000 + 4 f + 44.933327000 -1.0664606400 + 14.445398000 0.16186427000 + 5.3363089000 2.2908107900 + 2.6879106200 1.1647178100 + 1 f + 1.1877547400 1.0000000000 + 1 f + 0.50636700000 1.0000000000 + 2 g + 12.011508000 1.0098466800 + 3.9886972800 1.2016503800 + 2 g + 1.7212468000 -0.25704078000 + 0.61711554000 -0.29403204000 +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +mn def-SV(P) +# mn (19s14p12d10f7g3h1i) / [16s13p11d9f5g3h1i] +# {4111111111111111/2111111111111/21111111111/211111111/31111/111/1} +* + 4 s + 9788.4866108 0.13660023300 + 4008.7557696 0.16334008080 + 1707.3467639 0.52938590560 + 755.53022200 0.82122527810 + 1 s + 346.99674370 1.0000000000 + 1 s + 165.19176370 1.0000000000 + 1 s + 81.395927300 1.0000000000 + 1 s + 41.442134000 1.0000000000 + 1 s + 21.761540900 1.0000000000 + 1 s + 11.760767100 1.0000000000 + 1 s + 6.5264617000 1.0000000000 + 1 s + 3.7095620000 1.0000000000 + 1 s + 2.1537198000 1.0000000000 + 1 s + 1.2735462000 1.0000000000 + 1 s + 0.76464930000 1.0000000000 + 1 s + 0.46465560000 1.0000000000 + 1 s + 0.28481860000 1.0000000000 + 1 s + 0.17550210000 1.0000000000 + 1 s + 0.10833220000 1.0000000000 + 2 p + 1463.0145205 0.39413987870 + 602.83382780 0.91905046440 + 1 p + 255.91596090 1.0000000000 + 1 p + 111.72974550 1.0000000000 + 1 p + 50.067349400 1.0000000000 + 1 p + 22.978402400 1.0000000000 + 1 p + 10.775912200 1.0000000000 + 1 p + 5.1508015000 1.0000000000 + 1 p + 2.5028391000 1.0000000000 + 1 p + 1.2328755000 1.0000000000 + 1 p + 0.61386510000 1.0000000000 + 1 p + 0.30802890000 1.0000000000 + 1 p + 0.15528930000 1.0000000000 + 1 p + 0.78409900000E-01 1.0000000000 + 2 d + 369.60918890 0.27884257680 + 151.25024570 0.96033682500 + 1 d + 64.206540500 1.0000000000 + 1 d + 28.198648800 1.0000000000 + 1 d + 12.774280500 1.0000000000 + 1 d + 5.9491702000 1.0000000000 + 1 d + 2.8379600000 1.0000000000 + 1 d + 1.3812747000 1.0000000000 + 1 d + 0.68306550000 1.0000000000 + 1 d + 0.34170200000 1.0000000000 + 1 d + 0.17213230000 1.0000000000 + 1 d + 0.86914400000E-01 1.0000000000 + 2 f + 106.38625990 0.28225855800 + 37.807641300 0.95933836910 + 1 f + 16.171535700 1.0000000000 + 1 f + 7.2306715000 1.0000000000 + 1 f + 3.4170401000 1.0000000000 + 1 f + 1.6045253000 1.0000000000 + 1 f + 0.70733480000 1.0000000000 + 1 f + 0.38576340000 1.0000000000 + 1 f + 0.19398950000 1.0000000000 + 1 f + 0.99919500000E-01 1.0000000000 + 3 g + 42.507457800 0.81593185200E-01 + 17.173096300 0.33277631560 + 7.7297774000 0.68855138800 + 1 g + 3.6090220000 0.63913962640 + 1 g + 1.7234279000 1.0000000000 + 1 g + 0.87056730000 1.0000000000 + 1 g + 0.43931090000 1.0000000000 + 1 h + 8.0012528796 1.0000000000 + 1 h + 2.6007191764 1.0000000000 + 1 h + 0.84734477000 1.0000000000 + 1 i + 4.5603442468 1.0000000000 +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/basis b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/basis new file mode 100644 index 0000000..90782ca --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/basis @@ -0,0 +1,55 @@ +$basis +* +mn def-SV(P) +# mn (14s9p5d) / [5s3p2d] {63311/531/41} +* + 6 s + 56137.009037 0.14321304702E-02 + 8429.2063943 0.10972509162E-01 + 1917.8277233 0.54382468712E-01 + 541.36230198 0.18884335129 + 176.00069142 0.38198025054 + 60.500477010 0.29156772596 + 3 s + 117.17282882 -0.10933661328 + 13.596973368 0.64305039431 + 5.5483996341 0.45848970584 + 3 s + 9.4662853530 -0.22538977259 + 1.5595006070 0.72307758657 + 0.65230205868 0.45300721536 + 1 s + 0.84003734475E-01 1.0000000000 + 1 s + 0.31256098581E-01 1.0000000000 + 5 p + 706.00497535 0.95055518167E-02 + 166.19728820 0.70356271142E-01 + 52.452061906 0.27005556982 + 18.746932862 0.52574344602 + 6.9282991622 0.34254033223 + 3 p + 3.4772204938 0.33994073736 + 1.3406906449 0.57203836254 + 0.50498803038 0.23847605831 + 4 d + 35.423264935 0.26985304111E-01 + 9.7814221451 0.14383458648 + 3.2673488767 0.36418958377 + 1.1026472189 0.48152670661 + 1 d + 0.33743205934 0.31458754360 + 1 p + 0.12765000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/beta b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/beta new file mode 100644 index 0000000..1e3b6a9 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/beta @@ -0,0 +1,230 @@ +$uhfmo_beta scfconv=7 format(4d20.14) +# uhf orbitals of project : +# ---> ridft_rimp2 <--- +# UHF total energy is -1150.4262241154 a.u. +# + 1 a eigenvalue=-.24086317265405D+03 nsaos=28 +0.99553014566472D+000.14453389483254D-01-.29913929548051D-020.13702200637815D-02 +-.63641278809154D-03-.75490514664897D-17-.59039668398120D-12-.58826329498381D-06 +-.61924834799383D-170.20313556767363D-120.37097159183880D-050.20287046750924D-17 +-.99694420740329D-13-.26677483994251D-040.18675314817969D-04-.23838507921219D-15 +0.23992225878388D-15-.52109038464738D-170.33365047257702D-04-.64976566312169D-04 +0.25659449479581D-150.40273195677664D-140.56716957210651D-16-.11605405319712D-03 +-.13868448087199D-03-.70721353675158D-04-.13868448088432D-03-.70721353755409D-04 + 2 a eigenvalue=-.29382135739709D+02 nsaos=28 +-.33374818348517D+000.10457987501867D+010.11849697010776D-01-.21431598840060D-02 +0.94023975968280D-03-.86706577789600D-15-.13592845389423D-090.16593365602396D-03 +0.67335601914093D-17-.12525438402675D-100.33203328084648D-040.14572868148305D-16 +0.47251026493269D-110.33049215140411D-04-.98071187052409D-04-.44751616481885D-15 +0.74158714408307D-120.15695369139145D-17-.16912417449759D-030.11193609219209D-03 +0.41484095316786D-15-.44045329496650D-12-.10640341851269D-150.19764848623902D-03 +0.15896608993473D-030.12426681492360D-030.15896609033399D-030.12426681877561D-03 + 3 a eigenvalue=-.25099982825525D+02 nsaos=28 +-.47416363182044D-100.15086658969975D-09-.96338784549396D-110.50531359908762D-11 +-.10642662058177D-110.92131141786294D-130.99497989456747D+000.20583733606632D-08 +0.12694573274861D-140.14177990368815D-010.29384110599490D-10-.21566022904811D-15 +-.39414399434581D-02-.45466597048000D-110.78186488273333D-11-.33235902662120D-16 +-.13425599363251D-040.28900969359719D-160.13505316694885D-10-.31841943199890D-11 +-.76120897489827D-160.14229523514359D-03-.38159891173577D-16-.55581191047633D-11 +0.12574384077497D-030.15872827923206D-02-.12574384397129D-03-.15872827947682D-02 + 4 a eigenvalue=-.25093133625932D+02 nsaos=28 +0.15976394766182D-15-.45676130664106D-15-.18472208271889D-160.76346940639219D-15 +0.52982722498237D-150.99504924241795D+00-.91961335700340D-130.75669045405486D-11 +0.13929630461976D-01-.17351291947884D-140.10682890970524D-12-.19375192311199D-02 +0.89327664605664D-16-.15058428774263D-130.23461648023898D-150.18156836907760D-04 +0.14052846555687D-15-.11609921651577D-100.29746539150436D-15-.35920697333059D-15 +-.36751737079249D-050.64596671479493D-150.34336571579545D-11-.44265215083316D-15 +-.27451863340200D-15-.17416087558146D-140.24160493526238D-16-.21908684161450D-14 + 5 a eigenvalue=-.25093078492375D+02 nsaos=28 +0.64015001765743D-04-.20582316565484D-030.36961460478778D-040.11647030755132D-03 +0.76979859378009D-04-.75672281392968D-11-.20586129122538D-080.99504899887343D+00 +-.10592912040977D-12-.28720405925160D-100.13930832697046D-010.14720849794436D-13 +0.73098439944885D-11-.19596003194432D-020.23254135622770D-04-.18937890611672D-15 +-.11624804851441D-100.76991239842546D-160.43327334582996D-05-.29491416715638D-04 +0.17719134063720D-150.32206634891506D-11-.26759337158686D-16-.45193916037408D-04 +0.53402402541047D-05-.16141478727563D-030.53402403456032D-05-.16141478148747D-03 + 6 a eigenvalue=-.39524026955269D+01 nsaos=28 +0.12117334683584D+00-.45899172615506D+000.10833192522797D+010.12549694265958D-01 +-.39973803053194D-020.34164825836707D-150.50599403945801D-09-.10911993594429D-02 +0.75212143603967D-15-.13632919528295D-080.28838324016616D-020.93236535646756D-16 +-.44723104015019D-10-.13349825900505D-030.91047527701064D-030.53432569425856D-15 +0.22389598108428D-10-.58362608450453D-150.17267115728932D-020.17801094390789D-03 +-.64108592878283D-150.42897349109338D-110.39351892364112D-150.27930252171962D-03 +0.22334938532860D-02-.11621479760829D-020.22334938793883D-02-.11621480150822D-02 + 7 a eigenvalue=-.25826590764586D+01 nsaos=28 +0.15877717863430D-09-.59565559946255D-090.14932341051887D-08-.35824320339483D-09 +0.11465053840916D-09-.17633113037310D-13-.38760614990169D+00-.32316017145635D-08 +0.49588392906650D-130.10644617863200D+010.88752551418729D-080.39831409592047D-16 +0.77621753265151D-020.44492906040207D-100.33666693796746D-09-.69592126029094D-15 +0.35234912430124D-020.29836435612931D-160.56735946013193D-090.14136396104811D-09 +-.18022115186958D-15-.69999776810355D-03-.15560588070319D-150.24128175724925D-09 +0.11027889213476D-01-.16821006378427D-02-.11027889346885D-010.16821007451737D-02 + 8 a eigenvalue=-.25745440727461D+01 nsaos=28 +0.26873310919934D-16-.87374088890101D-160.12744110436486D-15-.25512173469409D-15 +0.54307161577024D-15-.38845470406370D+000.17905216427180D-130.14616985900387D-12 +0.10670451175598D+01-.48991021535906D-13-.40150328365552D-120.41993546355066D-02 +-.17862163476477D-14-.17241016999746D-14-.86049558149313D-150.10850686714095D-02 +0.16563586205333D-15-.49264857486548D-090.93542987202471D-15-.86068147091085D-15 +0.29683243811240D-030.51365495965755D-16-.19462501399570D-090.25117252655921D-16 +0.25199689903121D-14-.97161442947047D-15-.10388073240929D-140.14242643948549D-14 + 9 a eigenvalue=-.25744760734823D+01 nsaos=28 +-.28362336741967D-030.10995203485075D-02-.25403301135756D-02-.59520367044519D-03 +0.46322738535924D-05-.14700211873394D-120.32241220049648D-08-.38842881948190D+00 +0.40158052135847D-12-.88559721595125D-080.10669681272538D+010.15318559709621D-14 +-.51051203401136D-100.43422344339691D-020.65468731855200D-030.97111468566977D-15 +-.52436405978293D-09-.17491332714156D-14-.10608940859151D-020.73428378130982D-03 +-.44941284981237D-15-.19057854522764D-090.13623108669663D-140.69604639239269D-03 +-.13986812697479D-020.12674544140894D-03-.13986810991663D-020.12674542951826D-03 + 10 a eigenvalue=-.75691401561294D+00 nsaos=28 +-.19346649403445D-010.57663313523023D-01-.26189952857434D+000.38462784177891D+00 +-.82299330582041D-010.14231675914273D-14-.62279986867801D-08-.75093184339764D-02 +-.54188380448997D-150.19592299917005D-070.23531639949355D-01-.28707981579524D-15 +-.26449410995089D-07-.25563292288193D-01-.64884580057519D-010.28703111520634D-15 +0.27121650633399D-08-.14951708622574D-14-.11635554001944D+00-.70724916185082D-01 +-.76132770838934D-150.32970238110541D-08-.14920678279858D-14-.12662839434305D+00 +0.34583737761024D+000.20575639310926D+000.34583744609467D+000.20575642402035D+00 + 11 a eigenvalue=-.69038619011973D+00 nsaos=28 +-.17613161605937D-080.52144424791827D-08-.24013920016428D-070.37264822069071D-07 +-.64498778273281D-08-.43702548896339D-150.71858789733481D-01-.62019215889344D-09 +0.16404378194536D-14-.22729280735991D+000.19597238331808D-08-.56280442694509D-14 +0.31868378144173D+00-.24493185884013D-08-.62586127800407D-080.12663421491625D-14 +-.37016294222458D-010.79084913159678D-15-.11218953299404D-07-.62913518198541D-08 +0.66724103915039D-15-.42192280433638D-01-.10233030530763D-15-.11288463749152D-07 +0.37916166700934D+000.19793320814171D+00-.37916161308495D+00-.19793317406019D+00 + 12 a eigenvalue=-.17810545834021D+00 nsaos=28 +-.20084996849903D-010.56187814318535D-01-.28843611710132D+000.64954355390090D+00 +0.71065886784289D+000.16817670358019D-15-.40791123916024D-090.13190940829043D-01 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+-.52009353466559D-14-.28863745854781D-13-.85279287053768D-14-.58585449810252D-14 + 14 a eigenvalue=-.80083345874747D-01 nsaos=28 +-.47854676788968D-030.12060457342617D-02-.75736168560446D-020.60083343812812D-01 +-.14469882529701D+000.57298452293605D-13-.49530288686309D-090.10330855062185D+00 +-.18965165510112D-120.16210107157918D-08-.34247362648648D+000.57174243786261D-12 +-.59079840970429D-080.10357519037044D+01-.56096853480500D-010.30368490692262D-13 +-.11223426889575D-070.68589994031785D-14-.98324329007222D-01-.46343562758421D-01 +0.26377047241409D-13-.12172766550767D-070.52895819741701D-14-.81768536440511D-01 +0.12986112144436D-010.36579053812284D-010.12986112369130D-010.36579049138865D-01 + 15 a eigenvalue=-.36515258070662D-01 nsaos=28 +0.26904404520446D-01-.71745524512418D-010.40247821830230D+00-.19232836428421D+01 +0.17699112142221D+01-.28970782085296D-140.87068867016622D-090.22649865947717D-02 +0.98448067200036D-14-.29560388754688D-08-.76537959862181D-02-.26878408926742D-13 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+ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +mn 1 \ + basis =mn def-SV(P) \ + cbas =mn def-SV(P) \ + jkbas =mn def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$uhfmo_alpha file=alpha +$uhfmo_beta file=beta +$uhf +$alpha shells + a 1-15 ( 1 ) +$beta shells + a 1-11 ( 1 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=1.000 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 6 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=3 + nbf(CAO)=30 + nbf(AO)=28 +$last step ricc2 +$orbital_max_rnorm 0.46629368257065E-05 +$last SCF energy change = -1150.4262 +$subenergy Etot E1 Ej Ex En +-1150.426224115 -1609.078717195 494.1993905102 -51.44449523552 15.89759780485 +$ssquare from ridft + 6.705 (not to be modified here) +$charge from ridft + 1.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000001 y 0.00001856629264 z 0.19608351980752 a.u. + | dipole | = 0.4983983633 debye +$last MP2 energy change= -.10589934 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/coord b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/coord new file mode 100644 index 0000000..bfcfeec --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/custodian.json b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/energy b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/energy new file mode 100644 index 0000000..844770c --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1150.426224115 1150.10128 -2300.52750 -.1058993403622 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/gradient b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/gradient new file mode 100644 index 0000000..addceb4 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/gradient @@ -0,0 +1,9 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1150.5321234554 |dE/dxyz| = 0.122956 + 0.00000000000000 0.00000000000000 0.02871816791594 mn + 0.00000000000000 3.15307228962633 -0.35897237463391 h + 0.00000000000000 -3.15307228962633 -0.35897237463391 h + 0.00000000000000D+00 0.30757370299815D-02 0.34443947230878D-01 + -.16256479670441D-13 0.80083630219804D-01 -.16902268288202D-01 + 0.18344005842160D-13 -.83159367249796D-01 -.17541678932584D-01 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/gsdens b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/gsdens new file mode 100644 index 0000000..e5c40cb Binary files /dev/null and b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/gsdens differ diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..40dc558 Binary files /dev/null and b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gsdn-1a-000-spndn.cao b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gsdn-1a-000-spndn.cao new file mode 100644 index 0000000..393ac57 Binary files /dev/null and b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gsdn-1a-000-spndn.cao differ diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..7b80bc6 Binary files /dev/null and b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/restart.cc b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/restart.cc new file mode 100644 index 0000000..220b3ce --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/restart.cc @@ -0,0 +1,20 @@ +$chkbas= 4810777.80273522 +$nucrep= 15.8975978048476 +$chkaux= 365139499.456580 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 14.5600368497619 +$chkCCVPQ_ISQR= 363.120329259253 +$chkbqia= 4.39411546287225 +$chkbqij= 16.6358711200364 +$chkbqio= 3.08241286976873 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 13.8566350591074 0.00000000000000 + 0.00000000000000 0.514794585067498E-03 + 0.581081805809500E-03 0.514794585067498E-03 +$chkCPHF_VPQ_ISQR= 2801.93731346225 +$end diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/ricc2.err b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/ricc2.out b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/ricc2.out new file mode 100644 index 0000000..207a48e --- /dev/null +++ b/tests/testfiles/flows/ricc2_maker/001_default/job_2021-12-20-11-09-35-310953-89591/ricc2.out @@ -0,0 +1,604 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 12:09:35.325 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.02871817 mn 25.000 0 + 0.00000000 3.15307229 -0.35897237 h 1.000 0 + 0.00000000 -3.15307229 -0.35897237 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.01499548 + center of nuclear charge: 0.00000000 0.00000000 0.00000035 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 66 24 def-SV(P) [5s3p2d|14s9p5d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 74 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 14 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + unrestricted open shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.11E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 300 264 def-SV(P) [16s13p11d9f5g3h1i|19s14p12d10f7g3h1i] + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 3 340 300 + --------------------------------------------------------------------------- + + total number of primitive shells : 74 + total number of contracted shells : 70 + total number of cartesian basis functions : 417 + total number of SCF-basis functions : 300 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + mn 1 151 94 def-SV(P) [9s7p5d3f2g|11s9p7d6f4g] + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 197 122 + --------------------------------------------------------------------------- + + total number of primitive shells : 46 + total number of contracted shells : 38 + total number of cartesian basis functions : 150 + total number of SCF-basis functions : 122 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + +===============================================+ + | spin-orbital based open-shell calculation | + | using a UHF reference wave function | + +===============================================+ + spin orbital occupation: + alpha : 15 + beta : 11 + MOs are in ASCII format ! + + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : scfconv=7 + + reading orbital data $uhfmo_beta from file beta + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -240.8640 occupied | + | a 2 -29.5107 occupied | + | a 3 -25.2249 occupied | + | a 4 -25.2232 occupied | + | a 5 -25.2232 occupied | + | a 6 -4.3417 occupied | + | a 1 -240.8632 occupied | + | a 2 -29.3821 occupied | + | a 3 -25.1000 occupied | + | a 4 -25.0931 occupied | + | a 5 -25.0931 occupied | + | a 6 -3.9524 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ------------------------------------------ + orbitals in total: alpha spin beta spin + ------------------------------------------ + frozen occupied : 6 6 + active occupied : 9 5 + active virtual : 13 17 + frozen virtual : 0 0 + all together : 28 28 + ---------------------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.11E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1150.4262241150000 + Maximum orbital residual is 0.4662936825706E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 122 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.01 sec wall: 0.01 sec ratio: 1.0 + + reading orbital data $uhfmo_alpha from file alpha + orbital characterization : scfconv=7 + + reading orbital data $uhfmo_beta from file beta + orbital characterization : scfconv=7 + + EMP2 : -1150.532123455362 + EMP2 from traces: -1150.532123455362 + Delta : -0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-04 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.55E+00 ( 1) + 2 1 0.00 0.20E+00 ( 1) + 3 1 0.00 0.84E-01 ( 1) + 4 1 0.00 0.27E-01 ( 1) + 5 1 0.00 0.51E-02 ( 1) + 6 1 0.00 0.16E-02 ( 1) + 7 1 0.00 0.34E-03 ( 1) + 8 1 0.00 0.10E-03 ( 1) + 9 1 0.00 0.28E-04 ( 1) + -------------------------------------------- + converged in 9 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a (alpha) | | + | 1 - 5 | 1.0000 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9990 0.9990 0.9989 0.9964 | + | 11 - 15 | 0.9964 0.9961 0.9960 0.9923 0.9845 | + | 16 - 20 | 0.0167 0.0044 0.0044 0.0038 0.0038 | + | 21 - 23 | 0.0025 0.0020 0.0014 | + | a (beta) | | + | 1 - 5 | 1.0000 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9959 0.9958 0.9958 0.9925 | + | 11 - 15 | 0.9894 0.0104 0.0041 0.0028 0.0023 | + | 16 - 19 | 0.0023 0.0021 0.0021 0.0012 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied (alpha) : -1.55 % ( 15 a ) + virtual (alpha) : 1.67 % ( 16 a ) + occupied (beta) : -1.06 % ( 11 a ) + virtual (beta) : 1.04 % ( 12 a ) + + WARNING: unphysical eigenvalue of NO 28a (alpha) : occ= -0.0013272 + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a (alpha) | | + | 1 - 5 | 1.0007 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9998 0.9990 0.9990 0.9989 | + | 11 - 15 | 0.9964 0.9964 0.9961 0.9961 0.9853 | + | 16 - 20 | 0.0102 0.0043 0.0043 0.0038 0.0038 | + | 21 - 23 | 0.0021 0.0019 0.0011 | + | a (beta) | | + | 1 - 5 | 1.0000 1.0000 1.0000 1.0000 1.0000 | + | 6 - 10 | 1.0000 0.9981 0.9959 0.9958 0.9957 | + | 11 - 15 | 0.9901 0.0066 0.0037 0.0023 0.0021 | + | 16 - 19 | 0.0021 0.0020 0.0017 0.0012 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied (alpha) : -1.47 % ( 15 a ) + virtual (alpha) : 1.02 % ( 16 a ) + occupied (beta) : -0.99 % ( 11 a ) + virtual (beta) : 0.66 % ( 12 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1150.5321234554 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.292 20.042 20.334 in a.u. + + rotational constants + 205.96676 3.00365 2.96047 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000013 | -0.00000013 | 0.00000000 | + | ydiplen (relax) | 0.00001857 | 0.00001857 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.19557444 | 0.19556499 | 0.00000945 | + | zdiplen (relax) | 0.19608352 | 0.19607407 | 0.00000945 | + | | | | | + | xxqudlen (unrel) | -8.93661134 | -8.93661134 | 0.00000000 | + | xxqudlen (relax) | -9.00542359 | -9.00542359 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -13.70757684 | -33.59130657 | 19.88372973 | + | yyqudlen (relax) | -13.60304639 | -33.48677611 | 19.88372973 | + | | | | | + | yzqudlen (unrel) | 0.00000003 | 0.00000003 | 0.00000000 | + | yzqudlen (relax) | -0.00000420 | -0.00000420 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -8.95954254 | -9.23788320 | 0.27834066 | + | zzqudlen (relax) | -9.02760891 | -9.30594957 | 0.27834066 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00001857 + z 0.19608352 + + | dipole moment | = 0.19608352 a.u. = 0.49839459 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x 2.30990405 0.00000000 0.00000000 + y -4.58653013 -0.00000630 + z 2.27662608 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( -0.0000000, 1.0000000, 0.0000009 ) + z' = ( 0.0000000, -0.0000009, 1.0000000 ) + + < Q(x'x') > = 2.30990405 a.u. + < Q(y'y') > = -4.58653013 a.u. + < Q(z'z') > = 2.27662608 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 9.00542359 -0.00000000 -0.00000000 + y 33.48677611 0.00000420 + z 9.30594957 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000002 ) + z' = ( 0.0000000, -0.0000002, 1.0000000 ) + + < x'x'> = 9.00542359 a.u. + < y'y'> = 33.48677611 a.u. + < z'z'> = 9.30594957 a.u. + + Isotropic second moment: alpha = 17.26604976 a.u. + + Anisotropy of second moment: beta = 24.33248147 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000013 + z 0.19557444 + + | dipole moment | = 0.19557444 a.u. = 0.49710064 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x 2.39694835 0.00000000 -0.00000000 + y -4.75949990 0.00000004 + z 2.36255155 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, -0.0000000 ) + y' = ( -0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = 2.39694835 a.u. + < Q(y'y') > = -4.75949990 a.u. + < Q(z'z') > = 2.36255155 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 8.93661134 -0.00000000 0.00000000 + y 33.59130657 -0.00000003 + z 9.23788320 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 8.93661134 a.u. + < y'y'> = 33.59130657 a.u. + < z'z'> = 9.23788320 a.u. + + Isotropic second moment: alpha = 17.25526703 a.u. + + Anisotropy of second moment: beta = 24.50544828 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 mn 2 h 3 h +dE/dx 0.0000000D+00 -0.1625648D-13 0.1834401D-13 +dE/dy 0.3075737D-02 0.8008363D-01 -0.8315937D-01 +dE/dz 0.3444395D-01 -0.1690227D-01 -0.1754168D-01 + + resulting FORCE (fx,fy,fz) = (0.209D-14,-.101D-13,0.101D-10) + resulting MOMENT (mx,my,mz) = (0.824D-03,-.749D-15,0.109D-12) + + + ********************************************************************** + |maximum component of gradient| : 0.83159367E-01 (atom 3 h ) + gradient norm : 0.12295573 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.38 seconds + total wall-time : 0.39 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 12:09:35.705 + diff --git a/tests/testfiles/flows/ridft_maker/001_normal/create_and_run_flow.py b/tests/testfiles/flows/ridft_maker/001_normal/create_and_run_flow.py new file mode 100644 index 0000000..0ffaf2e --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/create_and_run_flow.py @@ -0,0 +1,20 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for ridft_maker test "001_normal".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule + +from nagare.flows import RidftMaker + +dscf_maker = RidftMaker() + +ms = Molecule.from_file("h2.xyz") + +f = dscf_maker.make(ms) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/ridft_maker/001_normal/h2.xyz b/tests/testfiles/flows/ridft_maker/001_normal/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/auxbasis b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/basis b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/control b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/coord b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/mos b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/mos new file mode 100644 index 0000000..c6ddead --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-507131-87652/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/auxbasis b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/basis b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/control b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/control new file mode 100644 index 0000000..e73f5e0 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.62788962305049E-05 +$last SCF energy change = -1.1693483 +$subenergy Etot E1 Ej Ex Ec En +-1.169348291103 -2.495762644154 1.312293137524 -.6529162908493 -.4806683268192E-010.7151043390581 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/coord b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/custodian.json b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/energy b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/energy new file mode 100644 index 0000000..831cfc5 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169348291103 1.105547242681 -2.274895533784 +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/mos b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/mos new file mode 100644 index 0000000..91f1b15 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1693482911 a.u. +# + 1 a eigenvalue=-.38344223267648D+00 nsaos=4 +0.42139383361068D+000.16249539097740D+000.42139383361068D+000.16249539097740D+00 + 2 a eigenvalue=0.58975928429238D-01 nsaos=4 +0.27268379025768D+000.17717140132909D+01-.27268379025769D+00-.17717140132909D+01 + 3 a eigenvalue=0.31308433534130D+00 nsaos=4 +-.70408869060128D+000.73068533895946D+00-.70408869060128D+000.73068533895946D+00 + 4 a eigenvalue=0.73857441419157D+00 nsaos=4 +0.12561208038430D+01-.17804491887928D+01-.12561208038430D+010.17804491887928D+01 +$end diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/ridft.err b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/ridft.out b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/ridft.out new file mode 100644 index 0000000..1591491 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 11:36:28.564 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1317531926097 -2.3712699711 0.52441243938 0.000D+00 0.833D-09 + Exc =-0.608973085410 Coul = 1.13338552479 + N = 1.9999417041 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.288D-01 for orbital 1a + max. resid. fock norm = 2.166D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1630628087577 -2.4536349027 0.57546775484 0.182D+00 0.499D-09 + Exc =-0.662876603678 Coul = 1.23834435852 + N = 1.9999060193 + current damping = 0.250 + + Norm of current diis error: 0.12360 + max. resid. norm for Fia-block= 4.513D-02 for orbital 1a + max. resid. fock norm = 4.513D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1689657302005 -2.4868883463 0.60281827702 0.192D-01 0.384D-09 + Exc =-0.691875533153 Coul = 1.29469381018 + N = 1.9998911523 + current damping = 0.100 + + Norm of current diis error: 0.29152E-01 + max. resid. norm for Fia-block= 1.020D-02 for orbital 1a + max. resid. fock norm = 1.020D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1693095918622 -2.4950378212 0.61062389032 0.206D-14 0.345D-09 + Exc =-0.700176439281 Coul = 1.31080032960 + N = 1.9998874314 + current damping = 0.100 + + Norm of current diis error: 0.24819E-02 + max. resid. norm for Fia-block= 8.630D-04 for orbital 1a + max. resid. fock norm = 8.630D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1693113221476 -2.4957056883 0.61129002707 0.158D-15 0.341D-09 + Exc =-0.700885419580 Coul = 1.31217544665 + N = 1.9998871246 + current damping = 0.100 + + Norm of current diis error: 0.21116E-03 + max. resid. norm for Fia-block= 7.380D-05 for orbital 1a + max. resid. fock norm = 7.380D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1693482911033 -2.4957626442 0.61131001399 0.226D-15 0.299D-09 + Exc =-0.700983123531 Coul = 1.31229313752 + N = 2.0000004975 + current damping = 0.100 + + Norm of current diis error: 0.16868E-04 + max. resid. norm for Fia-block= 5.906D-06 for orbital 1a + max. resid. fock norm = 6.279D-06 for orbital 2a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16934829110 | + ------------------------------------------ + : kinetic energy = 1.10554724268 : + : potential energy = -2.27489553378 : + : virial theorem = 1.94543879791 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.38344 0.05898 0.31308 0.73857 + eV -10.4341 1.6048 8.5195 20.0978 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.462804 -1.462804 + yy 0.000000 -1.462804 -1.462804 + zz 0.977758 -2.121260 -1.143503 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.356370 + anisotropy= 0.319301 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38344223 H = -10.43400 eV + LUMO : 0.05897593 H = +1.60482 eV + HOMO-LUMO gap: 0.44241816 H = +12.03882 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 11:36:28.585 + diff --git a/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/statistics b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/statistics new file mode 100644 index 0000000..f4e04a3 --- /dev/null +++ b/tests/testfiles/flows/ridft_maker/001_normal/job_2021-12-20-10-36-28-552454-13009/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 11:36:28 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.539384311083 + total energy : -1.1317531926097 + one-electron energy : -2.3712699710513 + two-electron energy : 0.52441243938350 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0672805 + accerr= 2.139 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.599 + + norm of difference density matrix : 0.182285785377 + norm of simple difference density : 0.185863051031 + norm of density matrix : 0.603845222814 + total energy : -1.1630628087577 + one-electron energy : -2.4536349026586 + two-electron energy : 0.57546775484281 + energy increment : -0.3131E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1042580 1.5492329 + accerr= 3.081 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of difference density matrix : 0.192329304430E-01 + norm of simple difference density : 0.103880683653 + norm of density matrix : 0.659457327480 + total energy : -1.1689657302005 + one-electron energy : -2.4868883462827 + two-electron energy : 0.60281827702407 + energy increment : -0.5903E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1149731 1.7083395 1.4134923 + accerr= 3.715 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of difference density matrix : 0.206098579849E-14 + norm of simple difference density : 0.306237545474E-01 + norm of density matrix : 0.677785732226 + total energy : -1.1693095918622 + one-electron energy : -2.4950378212399 + two-electron energy : 0.61062389031960 + energy increment : -0.3439E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1158913 1.7219727 1.4514619 0.50417590 + accerr= 3.801 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.410 + + norm of difference density matrix : 0.158414070904E-15 + norm of simple difference density : 0.263713673922E-02 + norm of density matrix : 0.679399463268 + total energy : -1.1693113221476 + one-electron energy : -2.4957056882806 + two-electron energy : 0.61129002707485 + energy increment : -0.1730E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1159699 1.7231399 1.4547312 1.8416308 2.1025084 + accerr= 5.086 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.358 + + norm of difference density matrix : 0.225972922341E-15 + norm of simple difference density : 0.225873053238E-03 + norm of density matrix : 0.679537932486 + total energy : -1.1693482911033 + one-electron energy : -2.4957626441545 + two-electron energy : 0.61131001399309 + energy increment : 0.5407E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/riper_maker/001_normal/create_and_run_flow.py b/tests/testfiles/flows/riper_maker/001_normal/create_and_run_flow.py new file mode 100644 index 0000000..5352513 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/create_and_run_flow.py @@ -0,0 +1,23 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for riper_maker test "001_normal".""" + +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Structure + +from nagare.flows import RiperMaker + +riper_maker = RiperMaker( + define_template="ridft", + db_file="fake.yaml", +) + +ms = Structure.from_file("si.cif") + +f = riper_maker.make(ms, periodicity="1D", nkpoints=[2]) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/auxbasis b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/auxbasis new file mode 100644 index 0000000..783651c --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/auxbasis @@ -0,0 +1,44 @@ +$jbas +* +si def-SV(P) +# si (12s6p5d1f1g) / [5s3p2d1f1g] {81111/411/41/1/1} +* + 8 s + 2611.0442760 1.5648835500 + 778.10695400 4.0117092700 + 251.33454900 9.9187201100 + 87.771603000 7.6958945400 + 33.016055000 -0.83505215800 + 13.308963000 1.7422509300 + 5.7111060000 4.7568327100 + 2.5873340000 1.2476416900 + 1 s + 1.2252720000 -0.32562388100 + 1 s + 0.59965700000 0.17914315900 + 1 s + 0.29948700000 0.24619213700 + 1 s + 0.15060100000 0.94501321100E-01 + 4 p + 24.371195230 -0.21777484000E-01 + 8.2654247388 0.89232320800E-01 + 3.0515808635 -0.83873206900E-01 + 1.2027627277 0.80710819500E-01 + 1 p + 0.49409266983 1.0000000000 + 1 p + 0.20587194577 1.0000000000 + 4 d + 16.833774000 -0.27586368200E-01 + 5.0608710000 0.93937138800E-03 + 1.6763950000 0.14697217600E-01 + 0.59142800000 -0.47736578500E-01 + 1 d + 0.21328000000 -0.25546889600E-01 + 1 f + 0.63926940639 1.0000000000 + 1 g + 0.70000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/basis b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/basis new file mode 100644 index 0000000..c5660f6 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/basis @@ -0,0 +1,33 @@ +$basis +* +si def-SV(P) +# si (10s7p1d) / [4s3p1d] {5311/511/1} +* + 5 s + 6903.7118686 0.13373962995E-02 + 1038.4346419 0.99966546241E-02 + 235.87581480 0.44910165101E-01 + 66.069385169 0.11463638540 + 20.247945761 0.10280063858 + 3 s + 34.353481730 0.70837285010E-01 + 3.6370788192 -0.43028836252 + 1.4002048599 -0.41382774969 + 1 s + 0.20484414805 1.0000000000 + 1 s + 0.77994095468E-01 1.0000000000 + 5 p + 179.83907373 0.61916656462E-02 + 41.907258846 0.43399431982E-01 + 12.955294367 0.15632019351 + 4.4383267393 0.29419996982 + 1.5462247904 0.23536823814 + 1 p + 0.35607612302 1.0000000000 + 1 p + 0.10008513762 1.0000000000 + 1 d + 0.35000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/control b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/control new file mode 100644 index 0000000..8bff128 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/control @@ -0,0 +1,74 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +si 1-2 \ + basis =si def-SV(P) \ + jbas =si def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-14 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=38 + nbf(AO)=36 +$last step define +$dft + functional b-p + gridsize m3 +$periodic 1 +$cell + 7.307523019370594 +$kpoints + nkpoints 2 +$riper + sigma 0.01 +$optcell +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/coord b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/coord new file mode 100644 index 0000000..6db1faf --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/coord @@ -0,0 +1,6 @@ +$coord + 2.10950019117150 1.49164189009169 3.65376150968530 si + 0.00000000000000 0.00000000000000 0.00000000000000 si +$periodic 3 +$user-defined bonds +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/mos b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/mos new file mode 100644 index 0000000..d094e55 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-494350-97166/mos @@ -0,0 +1,144 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.68807691210799D+02 nsaos=36 +-.70360121633653D+000.13066460613056D-010.34949115620108D-02-.43119970804931D-02 +-.19786584744435D-03-.13991228249310D-03-.34271370085623D-030.42178888870156D-03 +0.29824978342997D-030.73055978529897D-030.12214447057500D-020.86369183428016D-03 +0.21156042889948D-020.23635780773868D-030.31514374365157D-030.22284027818454D-03 +0.12865689459614D-030.45487081307667D-040.70360121633702D+00-.13066460613065D-01 +-.34949115620141D-020.43119970804946D-02-.19786584744419D-03-.13991228249310D-03 +-.34271370085618D-030.42178888870124D-030.29824978342995D-030.73055978529888D-03 +0.12214447057496D-020.86369183428020D-030.21156042889948D-02-.23635780773857D-03 +-.31514374365142D-03-.22284027818444D-03-.12865689459608D-03-.45487081307644D-04 + 2 a eigenvalue=-.68806663780246D+02 nsaos=36 +0.70352705373044D+00-.13592213947728D-01-.46684700720672D-020.21763296876394D-02 +-.91089520402816D-04-.64410017571829D-04-.15777167737470D-030.18591657675789D-03 +0.13146287216051D-030.32201695691390D-030.14872334640456D-030.10516328676344D-03 +0.25759639224429D-030.16074006267051D-030.21432008356068D-030.15154718443023D-03 +0.87495807725721D-040.30934439484125D-040.70352705372995D+00-.13592213947719D-01 +-.46684700720647D-020.21763296876366D-020.91089520402903D-040.64410017571935D-04 +0.15777167737487D-03-.18591657675816D-03-.13146287216074D-03-.32201695691437D-03 +-.14872334640535D-03-.10516328676406D-03-.25759639224568D-030.16074006267067D-03 +0.21432008356090D-030.15154718443038D-030.87495807725810D-040.30934439484157D-04 + 3 a eigenvalue=-.61542557046235D+01 nsaos=36 +0.20792507606635D+000.72363441305758D+00-.27379538476448D-010.33206160682751D-02 +-.12111151109909D-02-.85638770777903D-03-.20977129060506D-020.36420804189488D-02 +0.25753397618654D-020.63082683308710D-020.54731146813617D-020.38700765054024D-02 +0.94797127037693D-02-.16347451539879D-04-.21796602053130D-04-.15412525118589D-04 +-.88984255261097D-05-.31460685156454D-05-.20792507606625D+00-.72363441305723D+00 +0.27379538476439D-01-.33206160682722D-02-.12111151109912D-02-.85638770777901D-03 +-.20977129060519D-020.36420804189494D-020.25753397618661D-020.63082683308723D-02 +0.54731146813624D-020.38700765054034D-020.94797127037711D-020.16347451539843D-04 +0.21796602053111D-040.15412525118576D-040.88984255261021D-050.31460685156746D-05 + 4 a eigenvalue=-.61493139878590D+01 nsaos=36 +-.20847538862480D+00-.72771916229460D+000.18395654401119D-01-.63714990999394D-02 +-.49075829690522D-03-.34701851966523D-03-.85001830447540D-030.11255770406632D-02 +0.79590315820068D-030.19495566222609D-020.17194609688187D-020.12158425110370D-02 +0.29781937596241D-020.14209862585080D-040.18946483446693D-040.13397186924808D-04 +0.77348694774163D-050.27346893294821D-05-.20847538862490D+00-.72771916229495D+00 +0.18395654401133D-01-.63714990999419D-020.49075829690387D-030.34701851966481D-03 +0.85001830447466D-03-.11255770406610D-02-.79590315819887D-03-.19495566222583D-02 +-.17194609688156D-02-.12158425110344D-02-.29781937596207D-020.14209862585027D-04 +0.18946483446640D-040.13397186924773D-040.77348694773933D-050.27346893295057D-05 + 5 a eigenvalue=-.42515756047600D+01 nsaos=36 +-.14016607066914D-03-.67680298021467D-030.12115345575279D-03-.17766842186914D-04 +-.32940202436541D+00-.23292240516496D+00-.57054104231629D+00-.12419428933461D-01 +-.87818624172980D-02-.21511081913720D-010.25658879496081D-020.18143567689317D-02 +0.44442482952466D-020.10299294577291D-040.13732392769713D-040.97102680494084D-05 +0.56062258722287D-050.19821001655539D-05-.14016607067036D-03-.67680298022101D-03 +0.12115345574491D-03-.17766842192066D-040.32940202436448D+000.23292240516337D+00 +0.57054104231500D+000.12419428933421D-010.87818624172345D-020.21511081913663D-01 +-.25658879496080D-02-.18143567689255D-02-.44442482952492D-020.10299294577260D-04 +0.13732392769674D-040.97102680493588D-050.56062258721971D-050.19821001655458D-05 + 6 a eigenvalue=-.42506455647602D+01 nsaos=36 +0.13179605027703D-150.35521313716927D-150.11378453923326D-140.65117593797189D-15 +0.48475004219526D+00-.49650178045291D+00-.77174564270083D-010.19126637661675D-01 +-.19590322488868D-01-.30450537369876D-02-.23612185140551D-020.24184612567727D-02 +0.37591747108091D-03-.17594344263694D-050.57940426393591D-05-.69499056675577D-05 +-.11682645077821D-050.63517808418279D-050.53560832232815D-16-.45082446341661D-15 +-.38804218405694D-15-.35806945578285D-15-.48475004219725D+000.49650178045169D+00 +0.77174564271095D-01-.19126637661751D-010.19590322488821D-010.30450537370248D-02 +0.23612185140666D-02-.24184612567662D-02-.37591747109059D-03-.17594344263098D-05 +0.57940426393664D-05-.69499056675495D-05-.11682645077993D-050.63517808418028D-05 + 7 a eigenvalue=-.42506455647602D+01 nsaos=36 +-.17823314030701D-15-.13976068562039D-14-.30674231589121D-14-.18695811305941D-14 +0.37966715142621D+000.43217719055909D+00-.39563653130031D+000.14980413419820D-01 +0.17052286353649D-01-.15610512472829D-01-.18493595236884D-02-.21051360389593D-02 +0.19271464079268D-02-.90197662923144D-050.19907788244307D-050.35625514968149D-05 +0.53244415635997D-050.56289854804946D-060.28209080772665D-150.18572019162958D-14 +0.28258721801208D-140.17736928856220D-14-.37966715138797D+00-.43217719053117D+00 +0.39563653126878D+00-.14980413418346D-01-.17052286352573D-010.15610512471622D-01 +0.18493595234400D-020.21051360387782D-02-.19271464077092D-02-.90197662934577D-05 +0.19907788247523D-050.35625514970631D-050.53244415641946D-050.56289854826506D-06 + 8 a eigenvalue=-.42500524478302D+01 nsaos=36 +-.54637495383482D-180.54783915694928D-150.19979039662755D-140.15721869786735D-14 +0.46474209657951D+000.33072832626719D+00-.40333824837152D+000.17876790220640D-01 +0.12721810553020D-01-.15514827056051D-01-.30759439581104D-02-.21889598649472D-02 +0.26695361949884D-020.13780394278406D-04-.45738812007341D-05-.32757654148072D-05 +-.75090914957535D-05-.26294249696458D-05-.25959463888232D-15-.14408625274972D-14 +-.19293170266728D-14-.16009035552152D-140.46474209660899D+000.33072832630434D+00 +-.40333824840293D+000.17876790221802D-010.12721810554486D-01-.15514827057290D-01 +-.30759439582543D-02-.21889598651287D-020.26695361951399D-02-.13780394277689D-04 +0.45738812006112D-050.32757654144963D-050.75090914953260D-050.26294249696168D-05 + 9 a eigenvalue=-.42500524478302D+01 nsaos=36 +-.22914100199555D-15-.10762959771104D-14-.21457320228870D-14-.75649524631747D-15 +0.40448463042465D+00-.56959580657964D+00-.99279596611963D-030.15558923839265D-01 +-.21910097707377D-01-.38188933923153D-04-.26771236439493D-020.37699291557478D-02 +0.65709234799890D-050.33919718557846D-07-.79674209187757D-050.11243649857525D-04 +0.32296065243428D-05-.91934573715326D-050.28014781886411D-160.87045071311855D-15 +0.16130384062461D-140.61204895348929D-150.40448463042387D+00-.56959580658013D+00 +-.99279596639674D-030.15558923839235D-01-.21910097707396D-01-.38188933933101D-04 +-.26771236439441D-020.37699291557515D-020.65709234829345D-05-.33919718552064D-07 +0.79674209187762D-05-.11243649857528D-04-.32296065243424D-050.91934573715546D-05 + 10 a eigenvalue=-.42492747437512D+01 nsaos=36 +-.33033283749790D-03-.18631995504928D-02-.26908937651612D-02-.15429997200692D-02 +0.32882618412204D+000.23251522462453D+000.56954365775884D+000.13937650615995D-01 +0.98554072643836D-020.24140719005066D-01-.36137281753732D-04-.25552916983173D-04 +-.62591608046865D-040.14111424917282D-040.18815233223011D-040.13304379001584D-04 +0.76812867979602D-050.27157449915418D-050.33033283749749D-030.18631995504911D-02 +0.26908937651619D-020.15429997200693D-020.32882618412351D+000.23251522462656D+00 +0.56954365775965D+000.13937650616051D-010.98554072644624D-020.24140719005095D-01 +-.36137281763355D-04-.25552916995405D-04-.62591608054948D-04-.14111424917205D-04 +-.18815233222946D-04-.13304379001542D-04-.76812867979444D-05-.27157449915393D-05 + 11 a eigenvalue=-.61109606828064D+00 nsaos=36 +-.47781975059522D-01-.30389838291847D+00-.47333890128726D+00-.22277334605573D+00 +-.89122411270286D-02-.63019061364974D-02-.15436454441347D-010.68056158196049D-02 +0.48122970962048D-020.11787672376404D-010.12139182101329D-010.85836979819270D-02 +0.21025680161920D-010.53600651701367D-030.71467535601803D-030.50535179058723D-03 +0.29176499233098D-030.10315450229517D-03-.47781975059523D-01-.30389838291848D+00 +-.47333890128727D+00-.22277334605573D+000.89122411270435D-020.63019061365116D-02 +0.15436454441333D-01-.68056158196321D-02-.48122970962298D-02-.11787672376377D-01 +-.12139182101371D-01-.85836979819661D-02-.21025680161873D-010.53600651701387D-03 +0.71467535601853D-030.50535179058758D-030.29176499233120D-030.10315450229514D-03 + 12 a eigenvalue=-.46907044629113D+00 nsaos=36 +0.45315834136054D-010.29289859157198D+000.47498179964457D+000.23310167718573D+00 +-.32024008571640D-01-.22644393621788D-01-.55467209908131D-010.61717888492682D-01 +0.43641137473701D-010.10689851860525D+000.98309578639424D-010.69515369711545D-01 +0.17027718507426D+000.12134958328831D-020.16179944438440D-020.11440948431643D-02 +0.66054346567933D-030.23353738192505D-03-.45315834136052D-01-.29289859157197D+00 +-.47498179964453D+00-.23310167718571D+00-.32024008571632D-01-.22644393621770D-01 +-.55467209908107D-010.61717888492670D-010.43641137473670D-010.10689851860521D+00 +0.98309578639405D-010.69515369711495D-010.17027718507419D+00-.12134958328831D-02 +-.16179944438442D-02-.11440948431644D-02-.66054346567940D-03-.23353738192518D-03 + 13 a eigenvalue=-.33614840912867D+00 nsaos=36 +0.46765437454898D-140.32614270197982D-130.87761296200929D-130.40396901889069D-13 +-.98069973645966D-01-.69345943395884D-010.84931088525791D-010.18153206397954D+00 +0.12836255344279D+00-.15721137900756D+000.29140842450008D+000.20605687305900D+00 +-.25236709849363D+00-.29564124057737D-030.98547080192506D-040.69683308670236D-04 +0.16092670807512D-030.56896183277158D-04-.38597796370305D-14-.22214602730014D-13 +0.25428997242459D-15-.18007562747219D-14-.98069973645891D-01-.69345943395785D-01 +0.84931088525889D-010.18153206397941D+000.12836255344260D+00-.15721137900772D+00 +0.29140842449987D+000.20605687305871D+00-.25236709849389D+000.29564124057720D-03 +-.98547080192628D-04-.69683308670416D-04-.16092670807521D-03-.56896183276977D-04 + 14 a eigenvalue=-.33614840912867D+00 nsaos=36 +0.99519506171337D-16-.71896263674357D-15-.92541028614158D-160.47870806871021D-15 +0.84931088525860D-01-.12011069726036D+00-.13111643435633D-13-.15721137900768D+00 +0.22233046435200D+000.24836546439965D-13-.25236709849383D+000.35690097338666D+00 +0.39434035862484D-130.11555887792809D-15-.17068854983091D-030.24139006211264D-03 +0.69683308670206D-04-.19709416038490D-03-.12397877193600D-15-.90423506832798D-15 +0.98034194346823D-15-.51056124436479D-150.84931088525845D-01-.12011069726035D+00 +0.36365099379458D-15-.15721137900764D+000.22233046435197D+00-.42044506705615D-17 +-.25236709849378D+000.35690097338662D+00-.81101660305992D-16-.26685372353527D-16 +0.17068854983088D-03-.24139006211270D-03-.69683308670237D-040.19709416038494D-03 +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS new file mode 100644 index 0000000..92edac4 Binary files /dev/null and b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS differ diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS.ENERGIES b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS.ENERGIES new file mode 100644 index 0000000..5736c94 Binary files /dev/null and b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS.ENERGIES differ diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS.OCCUPATIONS b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS.OCCUPATIONS new file mode 100644 index 0000000..c7407a2 Binary files /dev/null and b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/RIPER.BANDS.OCCUPATIONS differ diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/auxbasis b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/auxbasis new file mode 100644 index 0000000..783651c --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/auxbasis @@ -0,0 +1,44 @@ +$jbas +* +si def-SV(P) +# si (12s6p5d1f1g) / [5s3p2d1f1g] {81111/411/41/1/1} +* + 8 s + 2611.0442760 1.5648835500 + 778.10695400 4.0117092700 + 251.33454900 9.9187201100 + 87.771603000 7.6958945400 + 33.016055000 -0.83505215800 + 13.308963000 1.7422509300 + 5.7111060000 4.7568327100 + 2.5873340000 1.2476416900 + 1 s + 1.2252720000 -0.32562388100 + 1 s + 0.59965700000 0.17914315900 + 1 s + 0.29948700000 0.24619213700 + 1 s + 0.15060100000 0.94501321100E-01 + 4 p + 24.371195230 -0.21777484000E-01 + 8.2654247388 0.89232320800E-01 + 3.0515808635 -0.83873206900E-01 + 1.2027627277 0.80710819500E-01 + 1 p + 0.49409266983 1.0000000000 + 1 p + 0.20587194577 1.0000000000 + 4 d + 16.833774000 -0.27586368200E-01 + 5.0608710000 0.93937138800E-03 + 1.6763950000 0.14697217600E-01 + 0.59142800000 -0.47736578500E-01 + 1 d + 0.21328000000 -0.25546889600E-01 + 1 f + 0.63926940639 1.0000000000 + 1 g + 0.70000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/basis b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/basis new file mode 100644 index 0000000..c5660f6 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/basis @@ -0,0 +1,33 @@ +$basis +* +si def-SV(P) +# si (10s7p1d) / [4s3p1d] {5311/511/1} +* + 5 s + 6903.7118686 0.13373962995E-02 + 1038.4346419 0.99966546241E-02 + 235.87581480 0.44910165101E-01 + 66.069385169 0.11463638540 + 20.247945761 0.10280063858 + 3 s + 34.353481730 0.70837285010E-01 + 3.6370788192 -0.43028836252 + 1.4002048599 -0.41382774969 + 1 s + 0.20484414805 1.0000000000 + 1 s + 0.77994095468E-01 1.0000000000 + 5 p + 179.83907373 0.61916656462E-02 + 41.907258846 0.43399431982E-01 + 12.955294367 0.15632019351 + 4.4383267393 0.29419996982 + 1.5462247904 0.23536823814 + 1 p + 0.35607612302 1.0000000000 + 1 p + 0.10008513762 1.0000000000 + 1 d + 0.35000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/control b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/control new file mode 100644 index 0000000..1d717e6 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +si 1-2 \ + basis =si def-SV(P) \ + jbas =si def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-14 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=38 + nbf(AO)=36 +$last step riper +$dft + functional b-p + gridsize m3 +$periodic 1 +$cell + 7.307523019370594 +$kpoints + nkpoints 2 +$riper + sigma 0.01 +$optcell +$last SCF energy change = -578.75320 +$gradlatt + cycle = 1 energy = -578.7531970853 |dE/dlatt| = 0.008887 + 0.73075230193706D+01 + 0.88872292692353D-02 +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/coord b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/coord new file mode 100644 index 0000000..6db1faf --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/coord @@ -0,0 +1,6 @@ +$coord + 2.10950019117150 1.49164189009169 3.65376150968530 si + 0.00000000000000 0.00000000000000 0.00000000000000 si +$periodic 3 +$user-defined bonds +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/custodian.json b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/custodian.json new file mode 100644 index 0000000..d8aaa2f --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Riper", + "@version": "0.3.0a2", + "output_file": "riper.out", + "stderr_file": "riper.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/energy b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/energy new file mode 100644 index 0000000..29e70cc --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -578.7531970853 576.6180300805 -1155.371227166 +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/gradient b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/gradient new file mode 100644 index 0000000..6afdcf3 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -578.7531970853 |dE/dxyz| = 0.058879 + 2.10950019117150 1.49164189009169 3.65376150968530 si + 0.00000000000000 0.00000000000000 0.00000000000000 si + -.27191227470745D-02 0.15704831503427D-01 0.38462178385664D-01 + 0.27191227470745D-02 -.15704831503427D-01 -.38462178385664D-01 +$end diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/mos b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/mos new file mode 100644 index 0000000..87c40bf --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/mos @@ -0,0 +1,366 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is 0.0000000000 a.u. +# + 1 a eigenvalue=-.65493887765186D+02 nsaos=36 +0.76061459078287D+00-.15179916396594D-01-.65326271670560D-020.50928390965726D-02 +-.14939533967912D-04-.47591290488159D-04-.11657365411829D-03-.86861342445460D-04 +0.20634528003930D-030.50544057227273D-030.37553589566557D-03-.49990780023766D-03 +-.12245190325438D-02-.16882608345602D-03-.35522445897062D-03-.15905044288815D-03 +-.14501975417324D-03-.32245021472632D-04-.64125973392973D+000.12818794535003D-01 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a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.diis_errvec b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.diis_errvec new file mode 100644 index 0000000..04ffd7e Binary files /dev/null and b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.diis_errvec differ diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.diis_oldfock b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.diis_oldfock new file mode 100644 index 0000000..2ee96ed Binary files /dev/null and b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.diis_oldfock differ diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.out b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.out new file mode 100644 index 0000000..4355c9a --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper.out @@ -0,0 +1,819 @@ + + riper (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 11:45:03.575 + + Number of MKL threads: 1 + + ************************************************************************* + ridft + ************************************************************************* + + + + ************************************************************************* + ************************************************************************* + *** _ _ _ _ *** + *** | |_ _ _ _ _| |__ ___ _ __ ___| |___( )___ *** + *** | _| || | '_| '_ \/ _ \ ' \/ _ \ / -_)/(_-< *** + *** \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/ *** + *** ___ ___ *** + *** // ) ) / / // ) ) // / / // ) ) *** + *** //___/ / / / //___/ / //____ //___/ / *** + *** / ___ ( / / / ____ / / ____ / ___ ( *** + *** // | | / / // // // | | *** + *** // | | __/ /___ // //____/ / // | | *** + *** *** + ************************************************************************* + ************************************************************************* + *************************** PROGRAM RIPER ******************************* + ****** Density Functional Theory with periodic boundary conditions ****** + ****** ****** + ****** Developed by the groups in Jena (M. Sierka) ****** + ****** and Munich (A. Burow) ****** + ************************************************************************* + + + References: + + (1) General implementation: + R. Lazarski, A. M. Burow, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods + J. Chem. Theory Comput. 2015, 11, 3029-3041 + R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods: Analytical + Gradients + J. Comput. Chem. 2016, 57, 2518–2526 + (2) DFT implementation: + A. M. Burow, M. Sierka + Linear Scaling Hierarchical Integration Scheme For the + Exchange-Correlation Term in Molecular and Periodic Systems + J. Chem. Theory Comput. 2011, 7, 3097-3104 + (3) RI/DF approximation: + A. M. Burow, M. Sierka, F. Mohamed + Resolution of Identity Approximation for the Coulomb Term in + Molecular and Periodic Systems + J. Chem. Phys. 2009, 131, 214101/1-214101/6 + (4) Low-Memory Iterative Density Fitting (LMIDF) method: + L. Grajciar + Low-Memory Iterative Density Fitting + J. Comput. Chem. 2015, 36, 1521-1535 + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 2.10950019 1.24582095 2.32688075 si 14.000 0 + -0.00000000 -0.24582095 -1.32688075 si 14.000 0 + + center of nuclear mass : 1.05475010 0.50000000 0.50000000 + center of nuclear charge: 1.05475010 0.50000000 0.50000000 + + + +--------------------------------------------------+ + | Periodic system found: PBC structure information | + +--------------------------------------------------+ + + Cell parameters (au,deg.) + +------------------------------------------------------------------------- + | |a| | + +------------------------------------------------------------------------- + 7.30752302 + +------------------------------------------------------------------------- + + Shortest interatomic distance (bohr): 4.4749 + + Periodicity in 1 dimensions + + Direct space cell vectors (au): + a 7.30752302 0.00000000 0.00000000 + + Reciprocal space cell vectors (au): + a 0.85982422 -0.00000000 -0.00000000 + + +--------------------------------------------------+ + | Fractional crystal coordinates | + +--------------------------------------------------+ + + atom fractional coordinates + si 0.28867513 1.24582095 2.32688075 + si 0.00000000 -0.24582095 -1.32688075 + + * BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + si 2 36 18 def-SV(P) [4s3p1d|10s7p1d] + --------------------------------------------------------------------------- + total: 2 72 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 18 + total number of contracted shells : 16 + total number of cartesian basis functions : 38 + total number of SCF-basis functions : 36 + + + * AUXILIARY RI-J BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + si 2 71 40 def-SV(P) [5s3p2d1f1g|12s6p5d1f1g] + --------------------------------------------------------------------------- + total: 2 142 80 + --------------------------------------------------------------------------- + + total number of primitive shells : 25 + total number of contracted shells : 24 + total number of cartesian basis functions : 102 + total number of SCF-basis functions : 80 + + + +--------------------------------------------------+ + | K-POINT MESH | + +--------------------------------------------------+ + + Total number of k points used for density integration: 2 + Number of symmetry distinct k points used: 1 + + Reciprocal space cell vector (au): + a 0.85982422 -0.00000000 -0.00000000 + Number of k-points along this vector: 2 + Fractional coordinates: + -0.2500 0.2500 + + +--------------------------------------------------+ + | Summary of SCF and related options | + +--------------------------------------------------+ + + Energy and gradient calculation + Calculation of gradients with respect to cell parameters + Translation/rotation projected out of the gradient vector + Diagonalization of overlap matrices + Threshold for neglect of eigenvalues of overlap matrices: 0.1000E-05 + Diagonalization method set to: 2 + Maximum number of SCF iterations included in the DIIS: 4 + Automatic orbital shift for HOMO-LUMO gap below: 0.1000E+00 + + Fractional occupation numbers with Gaussian smearing + width of the smearing: 0.1000E-01 + + +--------------------------------------------------+ + | SCREENING OF BASIS FUNCTION PRODUCTS | + +--------------------------------------------------+ + + Threshold for shell products neglect: 0.9E-11 + Tolerance for shell products extents: 0.1E-07 + The biggest integral is expected to be: 0.3E+01 + Number of {mu,nu,L} shell products: 495 + Number of direct lattice vectors: 7 + + + +--------------------------------------------------+ + | INITIAL ORBITALS/BANDS | + +--------------------------------------------------+ + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + + Diagonalization of the overlap matrix requested + Threshold for eigenvalues: 0.1000E-05 + Total number of vectors: 36 + Largest eigenvalue: 0.3527E+01 + - for the k-point: 1 + Smallest eigenvalue: 0.1284E-01 + - for the k-point: 1 + Largest number of vectors: 36 + - for the k-point: 1 + Smallest number of vectors: 36 + - for the k-point: 1 + + BANDS have been orthonormalized + + +--------------------------------------------------+ + | DENSITY FUNCTIONAL THEORY | + +--------------------------------------------------+ + + DFT calculation will be performed + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + +--------------------------------------------------+ + | NUMERICAL INTEGRATION | + +--------------------------------------------------+ + + Will use smaller grid during SCF iterations and a grid + of size 3 for the last iteration. + + Integration of exchange-correlation term is performed with + Stratmann/Scuseria renormalization. + Specified sharpness parameter is .64000D+00. + Calculation of weight derivatives is switched OFF + Maximum number of grid points per atom: 7148 + Total number of grid points of the system: 13550 + + +--------------------------------------------------+ + | CONTINUOUS FAST MULTIPOLE METHOD | + +--------------------------------------------------+ + + Continuous Fast Multipole Method for the Coulomb term + order of multipole expansions: 20 + well-separateness criterion: 3.0000 + local multipole expansions switched on + local expansions incremented by: 2 + total number of centers: 521 + number of octree levels: 4 + number of boxes at all levels: 17 + max. number of NF boxes per box: 10 + length of the lowest level box: 13.5006 + length of the highest level box: 108.0052 + + Periodic boundary conditions - crystal field construction: + extent of the nuclei: 3.6538 + extent of electron density: 25.9339 + extent of auxiliary density: 14.1722 + final crystal field radius: 65.5995 + number of lattice vectors: 17 + + RI core memory information + core memory allocated for RI integrals: 3 MB + maximum memory needed for RI integrals: 3 MB + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2799910797 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.23361E+01 + ---------------------------------------------------------- + + +--------------------------------------------------+ + | SCF iteration 1 | + +--------------------------------------------------+ + + Number of electrons from P*S = 28.00000000000001 + + Numerical integration of the XC term: + Number of electrons = 27.99999843513317 + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2067634817 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.45643E+00 + ---------------------------------------------------------- + SCF energy change = -5.785D+02 + Free energy change = -5.785D+02 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.9975236606 | + | COULOMB ENERGY = -1113.8700346895 | + | EXCH. & CORR. ENERGY = -41.6413960972 | + |==================================================| + | TOTAL ENERGY = -578.5139071260 | + | T*S = -0.0000000000 | + | FREE ENERGY = -578.5139071260 | + | ENERGY (sigma->0) = -578.5139071260 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 2 | + +--------------------------------------------------+ + + Number of electrons from P*S = 28.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 27.99999867717494 + + Norm of current diis error = 1.753D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1538061857 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.18966E-01 + ---------------------------------------------------------- + RMS of difference density = 1.830D-02 + SCF energy change = -1.671D-01 + Free energy change = -1.671D-01 + new damping factor = 0.250 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.5507094075 | + | COULOMB ENERGY = -1113.6018585751 | + | EXCH. & CORR. ENERGY = -41.6299003307 | + |==================================================| + | TOTAL ENERGY = -578.6810494983 | + | T*S = -0.0000000000 | + | FREE ENERGY = -578.6810494983 | + | ENERGY (sigma->0) = -578.6810494983 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 3 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999255 + + Numerical integration of the XC term: + Number of electrons = 27.99999887070810 + + Norm of current diis error = 4.312D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1820506788 + Electrons(/UC) = 27.9999999999 + Current HOMO-LUMO gap = 0.80880E-01 + ---------------------------------------------------------- + RMS of difference density = 1.360D-03 + SCF energy change = -2.356D-02 + Free energy change = -2.356D-02 + new damping factor = 0.150 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.5332086600 | + | COULOMB ENERGY = -1113.5977044263 | + | EXCH. & CORR. ENERGY = -41.6401118714 | + |==================================================| + | TOTAL ENERGY = -578.7046076377 | + | T*S = -0.0000000000 | + | FREE ENERGY = -578.7046076377 | + | ENERGY (sigma->0) = -578.7046076377 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 4 | + +--------------------------------------------------+ + + Number of electrons from P*S = 28.00000000000001 + + Numerical integration of the XC term: + Number of electrons = 27.99999944898099 + + Norm of current diis error = 9.994D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1809361880 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.80648E-01 + ---------------------------------------------------------- + RMS of difference density = 3.118D-03 + SCF energy change = -1.967D-02 + Free energy change = -3.199D-02 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.8302009475 | + | COULOMB ENERGY = -1113.8682453275 | + | EXCH. & CORR. ENERGY = -41.6862345261 | + |==================================================| + | TOTAL ENERGY = -578.7242789061 | + | T*S = -0.0123208145 | + | FREE ENERGY = -578.7365997205 | + | ENERGY (sigma->0) = -578.7304393133 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 5 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999998299901 + + Numerical integration of the XC term: + Number of electrons = 27.99999907126374 + + Norm of current diis error = 1.340D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1813356456 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.78010E-01 + ---------------------------------------------------------- + RMS of difference density = 1.925D-03 + SCF energy change = -5.379D-03 + Free energy change = -4.266D-03 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.9147771221 | + | COULOMB ENERGY = -1113.9378606266 | + | EXCH. & CORR. ENERGY = -41.7065747859 | + |==================================================| + | TOTAL ENERGY = -578.7296582904 | + | T*S = -0.0112069609 | + | FREE ENERGY = -578.7408652513 | + | ENERGY (sigma->0) = -578.7352617709 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 6 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999312783 + + Numerical integration of the XC term: + Number of electrons = 27.99999908421407 + + Norm of current diis error = 1.318D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1839537481 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.78961E-01 + ---------------------------------------------------------- + RMS of difference density = 1.001D-04 + SCF energy change = 4.613D-05 + Free energy change = 6.153D-05 + new damping factor = 0.150 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.9164817832 | + | COULOMB ENERGY = -1113.9390803010 | + | EXCH. & CORR. ENERGY = -41.7070136473 | + |==================================================| + | TOTAL ENERGY = -578.7296121650 | + | T*S = -0.0111915581 | + | FREE ENERGY = -578.7408037231 | + | ENERGY (sigma->0) = -578.7352079441 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 7 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999984 + + Numerical integration of the XC term: + Number of electrons = 27.99999908869762 + + Norm of current diis error = 1.117D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1838837017 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.71253E-01 + ---------------------------------------------------------- + RMS of difference density = 1.897D-04 + SCF energy change = -2.798D-03 + Free energy change = -2.852D-03 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.9089167635 | + | COULOMB ENERGY = -1113.9359703244 | + | EXCH. & CORR. ENERGY = -41.7053570788 | + |==================================================| + | TOTAL ENERGY = -578.7324106397 | + | T*S = -0.0112454972 | + | FREE ENERGY = -578.7436561369 | + | ENERGY (sigma->0) = -578.7380333883 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 8 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999998 + + Numerical integration of the XC term: + Number of electrons = 27.99999848175776 + + Norm of current diis error = 1.048D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1852844294 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.75802E-01 + ---------------------------------------------------------- + RMS of difference density = 2.752D-03 + SCF energy change = -7.362D-03 + Free energy change = -2.817D-03 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.4316286679 | + | COULOMB ENERGY = -1113.5285707437 | + | EXCH. & CORR. ENERGY = -41.6428304961 | + |==================================================| + | TOTAL ENERGY = -578.7397725719 | + | T*S = -0.0067007435 | + | FREE ENERGY = -578.7464733154 | + | ENERGY (sigma->0) = -578.7431229437 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 9 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999998 + + Numerical integration of the XC term: + Number of electrons = 27.99999880796344 + + Norm of current diis error = 1.494D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1862199024 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.75791E-01 + ---------------------------------------------------------- + RMS of difference density = 1.188D-03 + SCF energy change = -2.888D-03 + Free energy change = -6.573D-03 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.5721535893 | + | COULOMB ENERGY = -1113.6591648474 | + | EXCH. & CORR. ENERGY = -41.6556492151 | + |==================================================| + | TOTAL ENERGY = -578.7426604731 | + | T*S = -0.0103862952 | + | FREE ENERGY = -578.7530467683 | + | ENERGY (sigma->0) = -578.7478536207 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 10 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999998 + + Numerical integration of the XC term: + Number of electrons = 27.99999876325237 + + Norm of current diis error = 3.692D-03 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1866657487 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.76148E-01 + ---------------------------------------------------------- + RMS of difference density = 1.927D-04 + SCF energy change = -1.761D-04 + Free energy change = -1.431D-04 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.6210320587 | + | COULOMB ENERGY = -1113.7021226016 | + | EXCH. & CORR. ENERGY = -41.6617459920 | + |==================================================| + | TOTAL ENERGY = -578.7428365349 | + | T*S = -0.0103533083 | + | FREE ENERGY = -578.7531898432 | + | ENERGY (sigma->0) = -578.7480131890 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 11 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999999 + + Numerical integration of the XC term: + Number of electrons = 27.99999878992665 + + Norm of current diis error = 1.128D-03 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1865173525 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.76038E-01 + ---------------------------------------------------------- + RMS of difference density = 5.514D-05 + SCF energy change = 9.304D-05 + Free energy change = -5.914D-06 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.6227993188 | + | COULOMB ENERGY = -1113.7033934488 | + | EXCH. & CORR. ENERGY = -41.6621493608 | + |==================================================| + | TOTAL ENERGY = -578.7427434908 | + | T*S = -0.0104522667 | + | FREE ENERGY = -578.7531957575 | + | ENERGY (sigma->0) = -578.7479696242 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 12 | + +--------------------------------------------------+ + + Number of electrons from P*S = 28.00000000000001 + + Numerical integration of the XC term: + Number of electrons = 27.99999878159743 + + Norm of current diis error = 2.533D-04 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1865347871 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.76055E-01 + ---------------------------------------------------------- + RMS of difference density = 2.467D-05 + SCF energy change = -4.396D-05 + Free energy change = -1.275D-06 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.6170224988 | + | COULOMB ENERGY = -1113.6983900944 | + | EXCH. & CORR. ENERGY = -41.6614198550 | + |==================================================| + | TOTAL ENERGY = -578.7427874506 | + | T*S = -0.0104095820 | + | FREE ENERGY = -578.7531970326 | + | ENERGY (sigma->0) = -578.7479922416 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 13 | + +--------------------------------------------------+ + + Number of electrons from P*S = 27.99999999999999 + + Numerical integration of the XC term: + Number of electrons = 27.99999878280115 + + Norm of current diis error = 8.636D-05 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.1865459225 + Electrons(/UC) = 28.0000000000 + Current HOMO-LUMO gap = 0.76056E-01 + ---------------------------------------------------------- + RMS of difference density = 4.529D-06 + SCF energy change = 7.834D-06 + Free energy change = -5.179D-08 + new damping factor = 0.150 + + +--------------------------------------------------+ + | KINETIC ENERGY = 576.6179036853 | + | COULOMB ENERGY = -1113.6991584737 | + | EXCH. & CORR. ENERGY = -41.6615248278 | + |==================================================| + | TOTAL ENERGY = -578.7427796162 | + | T*S = -0.0104174682 | + | FREE ENERGY = -578.7531970844 | + | ENERGY (sigma->0) = -578.7479883503 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF converged - final SCF iteration | + +--------------------------------------------------+ + + Number of electrons from P*S = 28.00000000000001 + + Numerical integration of the XC term: + Number of electrons = 27.99999878281368 + + + SCF converged within 13 cycles. + + +--------------------------------------------------+ + | FINAL ENERGIES | + +--------------------------------------------------+ + | KINETIC ENERGY = 576.6180300805 | + | COULOMB ENERGY = -1113.6992707852 | + | EXCH. & CORR. ENERGY = -41.6615397588 | + |==================================================| + | TOTAL ENERGY = -578.7427804635 | + | T*S = -0.0104166218 | + | FREE ENERGY = -578.7531970853 | + | ENERGY (sigma->0) = -578.7479887744 | + +--------------------------------------------------+ + + + ------------------ Fermi Level Statistics ---------------- + Lowest unoccupied band = -0.107645 + Highest occupied band = -0.183701 + Band gap = 0.076056 + Band gap middle = -0.145673 + Fermi level = -0.186546 + ---------------------------------------------------------- + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + Translation projected out of the gradient vector + + --------------------------------------------- + stress tensor, raw: + in the order xx,xy,yy,xz,yz,zz,yx,zx,zy + 5.920764250858879E-002 + -3.979810295059338E-003 + 2.347976439458231E-002 + -9.748504495759064E-003 + 5.751344204868516E-002 + 0.140813955567896 + -3.974196368378438E-003 + -9.762446481200976E-003 + 5.748705663341189E-002 + --------------------------------------------- + + : data group $grad is missing + + *** cartesian gradients written onto *** + + Keyword $gradlatt missing in file + + + ------------------------------------------------------------------------ + RIPER profiling cpu wall ratio + ------------------------------------------------------------------------ + module sec % sec % + ------------------------------------------------------------------------ + RIPER 2.4 100.00 2.4 100.00 1.0 + Preliminaries 0.0 0.55 0.0 0.55 1.0 + DFT grid setup 0.0 1.19 0.0 1.19 1.0 + DFT system grid 0.0 1.07 0.0 1.07 1.0 + CFMM preliminaries 0.1 3.28 0.1 3.28 1.0 + PQ matrix 0.0 0.75 0.0 0.75 1.0 + PQ CFF 0.0 0.70 0.0 0.70 1.0 + SCF 1.9 79.09 1.9 79.11 1.0 + jmat nuclear 0.0 0.22 0.0 0.22 1.0 + SCF looop 1.9 78.62 1.9 78.63 1.0 + XC matrix 1.2 50.84 1.2 50.80 1.0 + Coulomb total 0.6 26.93 0.6 26.90 1.0 + gamma vector 0.3 13.41 0.3 13.39 1.0 + gamma CFF 0.1 3.75 0.1 3.74 1.0 + gamma CNF FF 0.2 6.35 0.2 6.34 1.0 + gamma CNF FF mom 0.1 3.68 0.1 3.68 1.0 + gamma CNF FF p. 1 0.0 0.39 0.0 0.39 1.0 + gamma CNF FF p. 2 0.0 1.73 0.0 1.73 1.0 + gamma CNF FF p. 3 0.0 0.12 0.0 0.12 1.0 + gamma CNF NF 0.1 3.30 0.1 3.30 1.0 + gamma CNF NF p. 1 0.0 2.04 0.0 2.04 1.0 + gamma CNF NF p. 2 0.0 1.26 0.0 1.25 1.0 + Coulomb matrix 0.3 13.51 0.3 13.49 1.0 + jmat CFF 0.1 3.99 0.1 3.99 1.0 + jmat CNF FF 0.1 6.08 0.1 6.07 1.0 + jmat CNF FF mom 0.0 0.43 0.0 0.43 1.0 + jmat CNF FF p. 1 0.0 0.16 0.0 0.16 1.0 + jmat CNF FF p. 2 0.0 1.75 0.0 1.75 1.0 + jmat CNF FF p. 3 0.0 0.30 0.0 0.30 1.0 + jmat CNF NF 0.0 0.56 0.0 0.56 1.0 + elec. en. aux 0.1 2.86 0.1 2.86 1.0 + DIIS 0.0 0.10 0.0 0.10 1.0 + SCF solve 0.0 0.30 0.0 0.30 1.0 + MO dump 0.0 0.31 0.0 0.39 0.8 + mos dump 0.0 0.12 0.0 0.13 0.9 + Gradient 0.4 15.05 0.4 15.04 1.0 + grad XC 0.1 3.96 0.1 3.96 1.0 + grad weights 0.1 2.67 0.1 2.67 1.0 + grad Coulomb 0.2 8.34 0.2 8.33 1.0 + grad CFF 0.0 1.20 0.0 1.20 1.0 + CFF drho 0.0 0.88 0.0 0.88 1.0 + grad FF CNF 0.1 2.96 0.1 2.95 1.0 + CNF FF dnuc 0.0 0.39 0.0 0.39 1.0 + CNF FF daux 0.0 0.45 0.0 0.45 1.0 + CNF FF drho 0.0 1.07 0.0 1.07 1.0 + grad NF CNF 0.1 4.18 0.1 4.18 1.0 + CNF NF drhoaux 0.1 3.13 0.1 3.13 1.0 + CNF NF dauxaux 0.0 0.26 0.0 0.26 1.0 + CNF NF drhonuc 0.0 0.79 0.0 0.79 1.0 + ------------------------------------------------------------------------ + sum 10.9 455.68 10.9 455.59 1.0 + ------------------------------------------------------------------------ + + + ------------------------------------------------------------------------ + total cpu-time : 2.39 seconds + total wall-time : 2.40 seconds + ------------------------------------------------------------------------ + + **** riper : all done **** + + + 2021-12-20 11:45:05.967 + diff --git a/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper_bands.txt b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper_bands.txt new file mode 100644 index 0000000..5bcd8d3 --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/job_2021-12-20-10-45-03-561175-40576/riper_bands.txt @@ -0,0 +1,76 @@ +k-point 0.0000000000 0.0000000000 0.0000000000 +closed shell bands + -65.4938877652 2.0000000000 + -65.4938114586 2.0000000000 + -5.0969960559 2.0000000000 + -5.0969784146 2.0000000000 + -3.5130698259 2.0000000000 + -3.5130459601 2.0000000000 + -3.5127998157 2.0000000000 + -3.5127847163 2.0000000000 + -3.5081146721 2.0000000000 + -3.5076694339 2.0000000000 + -0.4757007645 2.0000000000 + -0.3488906951 2.0000000000 + -0.2040043180 1.9864504981 + -0.1989231801 1.9199521596 + -0.1076450381 0.0000000000 + -0.1024028541 0.0000000000 + -0.0971898486 0.0000000000 + 0.0245142640 0.0000000000 + 0.1136743006 0.0000000000 + 0.1724198964 0.0000000000 + 0.2494055890 0.0000000000 + 0.3013937367 0.0000000000 + 0.3014042034 0.0000000000 + 0.3309920559 0.0000000000 + 0.3370052103 0.0000000000 + 0.3447502912 0.0000000000 + 0.3918995629 0.0000000000 + 0.4167297196 0.0000000000 + 0.4334351879 0.0000000000 + 0.5088334482 0.0000000000 + 0.5115184461 0.0000000000 + 0.5867235987 0.0000000000 + 0.5937443010 0.0000000000 + 0.7072594936 0.0000000000 + 0.7213566596 0.0000000000 + 0.8491936644 0.0000000000 +k-point 0.2500000000 0.0000000000 0.0000000000 +closed shell bands + -65.4939108383 2.0000000000 + -65.4938366190 2.0000000000 + -5.0970194066 2.0000000000 + -5.0969951850 2.0000000000 + -3.5130496749 2.0000000000 + -3.5130094324 2.0000000000 + -3.5128127649 2.0000000000 + -3.5127917017 2.0000000000 + -3.5081039663 2.0000000000 + -3.5076670007 2.0000000000 + -0.4622327355 2.0000000000 + -0.3431825733 2.0000000000 + -0.2114265943 1.9995662651 + -0.1893953711 1.3130318264 + -0.1837006424 0.6874019085 + -0.1020830031 0.0000000000 + -0.0873970195 0.0000000000 + 0.0172975848 0.0000000000 + 0.1494965075 0.0000000000 + 0.1949257037 0.0000000000 + 0.2698327188 0.0000000000 + 0.2822494411 0.0000000000 + 0.3026077414 0.0000000000 + 0.3226232950 0.0000000000 + 0.3312408540 0.0000000000 + 0.3859988767 0.0000000000 + 0.4196416296 0.0000000000 + 0.4283700312 0.0000000000 + 0.4413639176 0.0000000000 + 0.4438119063 0.0000000000 + 0.4829025266 0.0000000000 + 0.5900849488 0.0000000000 + 0.6177069098 0.0000000000 + 0.6298385432 0.0000000000 + 0.6574926949 0.0000000000 + 0.8480750348 0.0000000000 diff --git a/tests/testfiles/flows/riper_maker/001_normal/si.cif b/tests/testfiles/flows/riper_maker/001_normal/si.cif new file mode 100644 index 0000000..007e86c --- /dev/null +++ b/tests/testfiles/flows/riper_maker/001_normal/si.cif @@ -0,0 +1,28 @@ +# generated using pymatgen +data_Si +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.86697465 +_cell_length_b 3.86697465 +_cell_length_c 3.86697465 +_cell_angle_alpha 60.00000000 +_cell_angle_beta 60.00000000 +_cell_angle_gamma 60.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Si +_chemical_formula_sum Si2 +_cell_volume 40.88829285 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Si Si0 1 0.25000000 0.25000000 0.25000000 1 + Si Si1 1 0.00000000 0.00000000 0.00000000 1 diff --git a/tests/testfiles/flows/scan_maker/001_normal/create_and_run_flow.py b/tests/testfiles/flows/scan_maker/001_normal/create_and_run_flow.py new file mode 100644 index 0000000..a8d949c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/create_and_run_flow.py @@ -0,0 +1,35 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for scan_maker test "001_normal".""" + +import numpy as np +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule +from turbomoleio.core.molecule import MoleculeSystem + +from nagare.flows import ScanMaker + +scan_maker = ScanMaker(db_file="fake.yaml") + +mlc = Molecule.from_file("h2.xyz") + +scanning = np.arange(start=-0.15, stop=0.1501, step=0.05) + +scan_values = [] +molecule_systems = [] +for iscan, scan in enumerate(scanning, start=1): + mol = mlc.copy() + scan_values.append(0.74 + scan) + mol.translate_sites([0], [0, 0, -scan / 2]) + mol.translate_sites([1], [0, 0, scan / 2]) + molsys = MoleculeSystem(molecule=mol) + molsys.add_distance(0, 1, status="f") + molecule_systems.append(molsys) + +f = scan_maker.make(molecule_systems, scan_values=scan_values) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/scan_maker/001_normal/h2.xyz b/tests/testfiles/flows/scan_maker/001_normal/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/mos new file mode 100644 index 0000000..9078de5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-413526-59462/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.63999191628791D+00 nsaos=4 +0.32123776560976D+000.27386786767601D+000.32123776560976D+000.27386786767601D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/control new file mode 100644 index 0000000..d028b29 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.52600989925711E-05 +$last SCF energy change = -1.1629564 +$subenergy Etot E1 Ej Ex Ec En +-1.162956445300 -2.317416116595 1.218892843107 -.6122147856527 -.4679952200567E-010.5945811358461 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/custodian.json b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/energy b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/energy new file mode 100644 index 0000000..d8c4054 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.162956445300 1.000700300697 -2.163656745997 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/mos new file mode 100644 index 0000000..7b72d8a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1629564453 a.u. +# + 1 a eigenvalue=-.36064175950385D+00 nsaos=4 +0.40658198612959D+000.19425077062253D+000.40658198612959D+000.19425077062252D+00 + 2 a eigenvalue=0.18023401459739D-01 nsaos=4 +0.31607889856557D+000.13786842522267D+01-.31607889856557D+00-.13786842522267D+01 + 3 a eigenvalue=0.34216617610574D+00 nsaos=4 +0.76468860774527D+00-.74457155639260D+000.76468860774527D+00-.74457155639260D+00 + 4 a eigenvalue=0.62442666766685D+00 nsaos=4 +0.11135882475076D+01-.16489878943577D+01-.11135882475076D+010.16489878943577D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/ridft.err b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/ridft.out b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/ridft.out new file mode 100644 index 0000000..af48706 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 13:42:29.470 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.84092813 h 1.000 0 + 0.00000000 0.00000000 0.84092813 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.594581135846 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1700 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1426409717665 -2.2397907021 0.50256859449 0.000D+00 0.833D-09 + Exc =-0.593779022422 Coul = 1.09634761691 + N = 1.9999084249 + current damping = 0.300 + + max. resid. norm for Fia-block= 9.380D-02 for orbital 1a + max. resid. fock norm = 1.574D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1593425336465 -2.2894786244 0.53555495494 0.141D+00 0.505D-09 + Exc =-0.631146807545 Coul = 1.16670176248 + N = 1.9999063453 + current damping = 0.250 + + Norm of current diis error: 0.87091E-01 + max. resid. norm for Fia-block= 3.465D-02 for orbital 1a + max. resid. fock norm = 3.465D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1627360984124 -2.3114087951 0.55409156084 0.119D-01 0.384D-09 + Exc =-0.652329213709 Coul = 1.20642077455 + N = 1.9999077365 + current damping = 0.100 + + Norm of current diis error: 0.20640E-01 + max. resid. norm for Fia-block= 7.860D-03 for orbital 1a + max. resid. fock norm = 7.860D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1629360992706 -2.3169311964 0.55941396128 0.691D-15 0.344D-09 + Exc =-0.658439024496 Coul = 1.21785298578 + N = 1.9999084733 + current damping = 0.100 + + Norm of current diis error: 0.17274E-02 + max. resid. norm for Fia-block= 6.527D-04 for orbital 1a + max. resid. fock norm = 6.527D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1629372174867 -2.3173786354 0.55986028205 0.282D-15 0.342D-09 + Exc =-0.658951964667 Coul = 1.21881224672 + N = 1.9999085420 + current damping = 0.100 + + Norm of current diis error: 0.14455E-03 + max. resid. norm for Fia-block= 5.479D-05 for orbital 1a + max. resid. fock norm = 5.479D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7422 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1629564453000 -2.3174161166 0.55987853545 0.830D-16 0.312D-09 + Exc =-0.659014307658 Coul = 1.21889284311 + N = 2.0000006060 + current damping = 0.100 + + Norm of current diis error: 0.11589E-04 + max. resid. norm for Fia-block= 4.398D-06 for orbital 1a + max. resid. fock norm = 5.260D-06 for orbital 2a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16295644530 | + ------------------------------------------ + : kinetic energy = 1.00070030070 : + : potential energy = -2.16365674600 : + : virial theorem = 1.86047960329 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.36064 0.01802 0.34217 0.62443 + eV -9.8136 0.4904 9.3109 16.9916 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.617732 -1.617732 + yy 0.000000 -1.617732 -1.617732 + zz 1.414320 -2.603787 -1.189467 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.474977 + anisotropy= 0.428265 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.36064176 H = -9.81357 eV + LUMO : 0.01802340 H = +0.49044 eV + HOMO-LUMO gap: 0.37866516 H = +10.30401 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 13:42:29.491 + diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/statistics b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/statistics new file mode 100644 index 0000000..235fe9c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-458262-41367/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 13:42:29 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.564917851737 + total energy : -1.1426409717665 + one-electron energy : -2.2397907021031 + two-electron energy : 0.50256859449060 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0546541 + accerr= 2.112 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.605 + + norm of difference density matrix : 0.140693240841 + norm of simple difference density : 0.144041173677 + norm of density matrix : 0.612179571162 + total energy : -1.1593425336465 + one-electron energy : -2.2894786244311 + two-electron energy : 0.53555495493860 + energy increment : -0.1670E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0862000 1.5737513 + accerr= 3.088 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.460 + + norm of difference density matrix : 0.118697391631E-01 + norm of simple difference density : 0.835144550891E-01 + norm of density matrix : 0.652447609556 + total energy : -1.1627360984124 + one-electron energy : -2.3114087950943 + two-electron energy : 0.55409156083581 + energy increment : -0.3394E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0953864 1.7403918 1.4191966 + accerr= 3.737 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.413 + + norm of difference density matrix : 0.690641133300E-15 + norm of simple difference density : 0.245227750171E-01 + norm of density matrix : 0.665701457653 + total energy : -1.1629360992706 + one-electron energy : -2.3169311964012 + two-electron energy : 0.55941396128450 + energy increment : -0.2000E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0961596 1.7544076 1.4570445 0.30141097 + accerr= 3.795 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.410 + + norm of difference density matrix : 0.281575418366E-15 + norm of simple difference density : 0.206907526894E-02 + norm of density matrix : 0.666846368729 + total energy : -1.1629372174867 + one-electron energy : -2.3173786353834 + two-electron energy : 0.55986028205063 + energy increment : -0.1118E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0962245 1.7555854 1.4602433 1.8084658 1.1828693 + accerr= 4.577 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.375 + + norm of difference density matrix : 0.829692291787E-16 + norm of simple difference density : 0.173924984628E-03 + norm of density matrix : 0.666942793117 + total energy : -1.1629564453000 + one-electron energy : -2.3174161165947 + two-electron energy : 0.55987853544857 + energy increment : 0.1637E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/mos new file mode 100644 index 0000000..bdd1940 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-494910-51861/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.64324701299838D+00 nsaos=4 +0.31872372959680D+000.27172455279887D+000.31872372959680D+000.27172455279887D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/control new file mode 100644 index 0000000..a0e617e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.56457201580429E-05 +$last SCF energy change = -1.1673424 +$subenergy Etot E1 Ej Ex Ec En +-1.167342361314 -2.373554036190 1.248367654348 -.6249108009237 -.4721804867072E-010.6299728701226 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/custodian.json b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/energy b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/energy new file mode 100644 index 0000000..cd006a7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.167342361314 1.032179489706 -2.199521851020 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/mos new file mode 100644 index 0000000..5c29cb1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1673423613 a.u. +# + 1 a eigenvalue=-.36768256493494D+00 nsaos=4 +0.41127495573349D+000.18408628720229D+000.41127495573349D+000.18408628720229D+00 + 2 a eigenvalue=0.31743365147669D-01 nsaos=4 +0.30251511890921D+000.14946364650286D+01-.30251511890921D+00-.14946364650286D+01 + 3 a eigenvalue=0.33215148983026D+00 nsaos=4 +0.74491359237279D+00-.73997656447902D+000.74491359237280D+00-.73997656447902D+00 + 4 a eigenvalue=0.65731910969769D+00 nsaos=4 +0.11545611325749D+01-.16880972127710D+01-.11545611325749D+010.16880972127710D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/ridft.err b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/ridft.out b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/ridft.out new file mode 100644 index 0000000..54d1cc9 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 13:42:29.557 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.79368497 h 1.000 0 + 0.00000000 0.00000000 0.79368497 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.629972870123 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1700 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1422363304478 -2.2822288491 0.51001964857 0.000D+00 0.833D-09 + Exc =-0.598739705255 Coul = 1.10875935382 + N = 1.9998994817 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.046D-01 for orbital 1a + max. resid. fock norm = 1.760D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1629588275903 -2.3413244415 0.54839274377 0.154D+00 0.503D-09 + Exc =-0.641079920490 Coul = 1.18947266426 + N = 1.9998850110 + current damping = 0.250 + + Norm of current diis error: 0.98171E-01 + max. resid. norm for Fia-block= 3.795D-02 for orbital 1a + max. resid. fock norm = 3.795D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1670682809124 -2.3666763668 0.56963521581 0.141D-01 0.384D-09 + Exc =-0.664690788969 Coul = 1.23432600478 + N = 1.9998804206 + current damping = 0.100 + + Norm of current diis error: 0.23203E-01 + max. resid. norm for Fia-block= 8.584D-03 for orbital 1a + max. resid. fock norm = 8.584D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1673090075237 -2.3729981115 0.57571623390 0.654D-15 0.345D-09 + Exc =-0.671477145527 Coul = 1.24719337942 + N = 1.9998795467 + current damping = 0.100 + + Norm of current diis error: 0.19475E-02 + max. resid. norm for Fia-block= 7.152D-04 for orbital 1a + max. resid. fock norm = 7.152D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1673103094714 -2.3735109078 0.57622772819 0.400D-15 0.339D-09 + Exc =-0.672048560330 Coul = 1.24827628852 + N = 1.9998794822 + current damping = 0.100 + + Norm of current diis error: 0.16356E-03 + max. resid. norm for Fia-block= 6.029D-05 for orbital 1a + max. resid. fock norm = 6.029D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7422 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1673423613144 -2.3735540362 0.57623880475 0.156D-15 0.325D-09 + Exc =-0.672128849594 Coul = 1.24836765435 + N = 2.0000004264 + current damping = 0.100 + + Norm of current diis error: 0.13080E-04 + max. resid. norm for Fia-block= 4.828D-06 for orbital 1a + max. resid. fock norm = 5.646D-06 for orbital 2a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16734236131 | + ------------------------------------------ + : kinetic energy = 1.03217948971 : + : potential energy = -2.19952185102 : + : virial theorem = 1.88421316994 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.36768 0.03174 0.33215 0.65732 + eV -10.0052 0.8638 9.0384 17.8867 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.567571 -1.567571 + yy 0.000000 -1.567571 -1.567571 + zz 1.259872 -2.436238 -1.176367 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.437170 + anisotropy= 0.391205 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.36768256 H = -10.00516 eV + LUMO : 0.03174337 H = +0.86378 eV + HOMO-LUMO gap: 0.39942593 H = +10.86894 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 13:42:29.584 + diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/statistics b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/statistics new file mode 100644 index 0000000..5bf51b1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-544261-41348/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 13:42:29 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.556110254532 + total energy : -1.1422363304478 + one-electron energy : -2.2822288491377 + two-electron energy : 0.51001964856730 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0589262 + accerr= 2.121 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.603 + + norm of difference density matrix : 0.153910906752 + norm of simple difference density : 0.157360753575 + norm of density matrix : 0.608660761063 + total energy : -1.1629588275903 + one-electron energy : -2.3413244414839 + two-electron energy : 0.54839274377101 + energy increment : -0.2072E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0924298 1.5658404 + accerr= 3.086 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of difference density matrix : 0.140532174635E-01 + norm of simple difference density : 0.901616775339E-01 + norm of density matrix : 0.653719027758 + total energy : -1.1670682809124 + one-electron energy : -2.3666763668456 + two-electron energy : 0.56963521581055 + energy increment : -0.4109E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1021608 1.7298428 1.4167401 + accerr= 3.730 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.414 + + norm of difference density matrix : 0.653918652469E-15 + norm of simple difference density : 0.264712994501E-01 + norm of density matrix : 0.668547334674 + total energy : -1.1673090075237 + one-electron energy : -2.3729981115421 + two-electron energy : 0.57571623389581 + energy increment : -0.2407E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1029824 1.7436827 1.4544661 0.72156496 + accerr= 3.861 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.406 + + norm of difference density matrix : 0.399729934511E-15 + norm of simple difference density : 0.224214469086E-02 + norm of density matrix : 0.669832824047 + total energy : -1.1673103094714 + one-electron energy : -2.3735109077805 + two-electron energy : 0.57622772818651 + energy increment : -0.1302E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1030517 1.7448507 1.4576679 0.78257964 1.3887164 + accerr= 4.199 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.390 + + norm of difference density matrix : 0.155891841321E-15 + norm of simple difference density : 0.189276431236E-03 + norm of density matrix : 0.669941546874 + total energy : -1.1673423613144 + one-electron energy : -2.3735540361903 + two-electron energy : 0.57623880475331 + energy increment : 0.2472E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/mos new file mode 100644 index 0000000..966a26d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-586452-60829/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.64639596498386D+00 nsaos=4 +0.31627265670012D+000.26963491646219D+000.31627265670012D+000.26963491646219D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/control new file mode 100644 index 0000000..e15b093 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.59871584172366E-05 +$last SCF energy change = -1.1697212 +$subenergy Etot E1 Ej Ex Ec En +-1.169721200842 -2.432943639496 1.279485779262 -.6384668452056 -.4764106616526E-010.6698445707633 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/custodian.json b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/energy b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/energy new file mode 100644 index 0000000..8e819ca --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169721200842 1.067013277630 -2.236734478473 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/mos new file mode 100644 index 0000000..bf14904 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1697212008 a.u. +# + 1 a eigenvalue=-.37526016502961D+00 nsaos=4 +0.41620769191364D+000.17350881058251D+000.41620769191364D+000.17350881058251D+00 + 2 a eigenvalue=0.45430535677505D-01 nsaos=4 +0.28797298528670D+000.16249250024981D+01-.28797298528671D+00-.16249250024981D+01 + 3 a eigenvalue=0.32243522617650D+00 nsaos=4 +-.72466885322603D+000.73532682477144D+00-.72466885322603D+000.73532682477144D+00 + 4 a eigenvalue=0.69516059642870D+00 nsaos=4 +0.12016936367966D+01-.17314230546986D+01-.12016936367966D+010.17314230546986D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/ridft.err b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/ridft.out b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/ridft.out new file mode 100644 index 0000000..eadde96 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 13:42:29.645 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.74644182 h 1.000 0 + 0.00000000 0.00000000 0.74644182 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.669844570763 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1700 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1389045896858 -2.3260613821 0.51731222166 0.000D+00 0.833D-09 + Exc =-0.603810655606 Coul = 1.12112287727 + N = 1.9999080043 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.162D-01 for orbital 1a + max. resid. fock norm = 1.957D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1644501368767 -2.3959899141 0.56169520646 0.168D+00 0.501D-09 + Exc =-0.651646975320 Coul = 1.21334218178 + N = 1.9998811059 + current damping = 0.250 + + Norm of current diis error: 0.11031 + max. resid. norm for Fia-block= 4.143D-02 for orbital 1a + max. resid. fock norm = 4.143D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1693909040940 -2.4251118071 0.58587633221 0.165D-01 0.384D-09 + Exc =-0.677861608771 Coul = 1.26373794098 + N = 1.9998704886 + current damping = 0.100 + + Norm of current diis error: 0.26030E-01 + max. resid. norm for Fia-block= 9.360D-03 for orbital 1a + max. resid. fock norm = 9.360D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1696791793712 -2.4323081616 0.59278441151 0.649D-15 0.345D-09 + Exc =-0.685376973766 Coul = 1.27816138528 + N = 1.9998679630 + current damping = 0.100 + + Norm of current diis error: 0.21971E-02 + max. resid. norm for Fia-block= 7.847D-04 for orbital 1a + max. resid. fock norm = 7.847D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1696806850428 -2.4328940712 0.59336881538 0.309D-15 0.343D-09 + Exc =-0.686013338926 Coul = 1.27938215430 + N = 1.9998677597 + current damping = 0.100 + + Norm of current diis error: 0.18553E-03 + max. resid. norm for Fia-block= 6.655D-05 for orbital 1a + max. resid. fock norm = 6.655D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1697212008424 -2.4329436395 0.59337786789 0.501D-15 0.267D-09 + Exc =-0.686107911371 Coul = 1.27948577926 + N = 2.0000004561 + current damping = 0.100 + + Norm of current diis error: 0.14817E-04 + max. resid. norm for Fia-block= 5.324D-06 for orbital 1a + max. resid. fock norm = 5.987D-06 for orbital 2a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16972120084 | + ------------------------------------------ + : kinetic energy = 1.06701327763 : + : potential energy = -2.23673447847 : + : virial theorem = 1.91219452709 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.37526 0.04543 0.32244 0.69516 + eV -10.2114 1.2362 8.7740 18.9164 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.515877 -1.515877 + yy 0.000000 -1.515877 -1.515877 + zz 1.114351 -2.275389 -1.161038 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.397597 + anisotropy= 0.354839 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37526017 H = -10.21135 eV + LUMO : 0.04543054 H = +1.23623 eV + HOMO-LUMO gap: 0.42069070 H = +11.44758 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 13:42:29.665 + diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/statistics b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/statistics new file mode 100644 index 0000000..136383a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-632794-87921/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 13:42:29 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.547589862307 + total energy : -1.1389045896858 + one-electron energy : -2.3260613821102 + two-electron energy : 0.51731222166112 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0631434 + accerr= 2.130 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.601 + + norm of difference density matrix : 0.167761845348 + norm of simple difference density : 0.171288016788 + norm of density matrix : 0.605856368244 + total energy : -1.1644501368767 + one-electron energy : -2.3959899141042 + two-electron energy : 0.56169520646417 + energy increment : -0.2555E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0984637 1.5576470 + accerr= 3.084 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of difference density matrix : 0.165004341331E-01 + norm of simple difference density : 0.969447945665E-01 + norm of density matrix : 0.656024749841 + total energy : -1.1693909040940 + one-electron energy : -2.4251118070680 + two-electron energy : 0.58587633221075 + energy increment : -0.4941E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1087050 1.7191266 1.4148141 + accerr= 3.722 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.414 + + norm of difference density matrix : 0.649456254909E-15 + norm of simple difference density : 0.284986753444E-01 + norm of density matrix : 0.672540835476 + total energy : -1.1696791793712 + one-electron energy : -2.4323081616494 + two-electron energy : 0.59278441151491 + energy increment : -0.2883E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1095748 1.7328368 1.4525734 -0.85473272E-01 + accerr= 3.766 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.412 + + norm of difference density matrix : 0.308530421250E-15 + norm of simple difference density : 0.243005963628E-02 + norm of density matrix : 0.673981585436 + total energy : -1.1696806850428 + one-electron energy : -2.4328940711852 + two-electron energy : 0.59336881537911 + energy increment : -0.1506E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1096487 1.7340008 1.4557977 -0.36392917 4.2731275 + accerr= 6.885 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.320 + + norm of difference density matrix : 0.500904752306E-15 + norm of simple difference density : 0.206409160096E-03 + norm of density matrix : 0.674104190024 + total energy : -1.1697212008424 + one-electron energy : -2.4329436394964 + two-electron energy : 0.59337786789066 + energy increment : 0.3675E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/mos new file mode 100644 index 0000000..c6ddead --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-668261-20327/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/control new file mode 100644 index 0000000..e73f5e0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.62788962305049E-05 +$last SCF energy change = -1.1693483 +$subenergy Etot E1 Ej Ex Ec En +-1.169348291103 -2.495762644154 1.312293137524 -.6529162908493 -.4806683268192E-010.7151043390581 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/custodian.json b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/energy b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/energy new file mode 100644 index 0000000..831cfc5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169348291103 1.105547242681 -2.274895533784 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/mos new file mode 100644 index 0000000..91f1b15 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1693482911 a.u. +# + 1 a eigenvalue=-.38344223267648D+00 nsaos=4 +0.42139383361068D+000.16249539097740D+000.42139383361068D+000.16249539097740D+00 + 2 a eigenvalue=0.58975928429238D-01 nsaos=4 +0.27268379025768D+000.17717140132909D+01-.27268379025769D+00-.17717140132909D+01 + 3 a eigenvalue=0.31308433534130D+00 nsaos=4 +-.70408869060128D+000.73068533895946D+00-.70408869060128D+000.73068533895946D+00 + 4 a eigenvalue=0.73857441419157D+00 nsaos=4 +0.12561208038430D+01-.17804491887928D+01-.12561208038430D+010.17804491887928D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/ridft.err b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/ridft.out b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/ridft.out new file mode 100644 index 0000000..4f39b31 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 13:42:29.725 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1317531926097 -2.3712699711 0.52441243938 0.000D+00 0.833D-09 + Exc =-0.608973085410 Coul = 1.13338552479 + N = 1.9999417041 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.288D-01 for orbital 1a + max. resid. fock norm = 2.166D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1630628087577 -2.4536349027 0.57546775484 0.182D+00 0.499D-09 + Exc =-0.662876603678 Coul = 1.23834435852 + N = 1.9999060193 + current damping = 0.250 + + Norm of current diis error: 0.12360 + max. resid. norm for Fia-block= 4.513D-02 for orbital 1a + max. resid. fock norm = 4.513D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1689657302005 -2.4868883463 0.60281827702 0.192D-01 0.384D-09 + Exc =-0.691875533153 Coul = 1.29469381018 + N = 1.9998911523 + current damping = 0.100 + + Norm of current diis error: 0.29152E-01 + max. resid. norm for Fia-block= 1.020D-02 for orbital 1a + max. resid. fock norm = 1.020D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1693095918622 -2.4950378212 0.61062389032 0.206D-14 0.345D-09 + Exc =-0.700176439281 Coul = 1.31080032960 + N = 1.9998874314 + current damping = 0.100 + + Norm of current diis error: 0.24819E-02 + max. resid. norm for Fia-block= 8.630D-04 for orbital 1a + max. resid. fock norm = 8.630D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1693113221476 -2.4957056883 0.61129002707 0.158D-15 0.341D-09 + Exc =-0.700885419580 Coul = 1.31217544665 + N = 1.9998871246 + current damping = 0.100 + + Norm of current diis error: 0.21116E-03 + max. resid. norm for Fia-block= 7.380D-05 for orbital 1a + max. resid. fock norm = 7.380D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1693482911033 -2.4957626442 0.61131001399 0.226D-15 0.299D-09 + Exc =-0.700983123531 Coul = 1.31229313752 + N = 2.0000004975 + current damping = 0.100 + + Norm of current diis error: 0.16868E-04 + max. resid. norm for Fia-block= 5.906D-06 for orbital 1a + max. resid. fock norm = 6.279D-06 for orbital 2a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16934829110 | + ------------------------------------------ + : kinetic energy = 1.10554724268 : + : potential energy = -2.27489553378 : + : virial theorem = 1.94543879791 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.38344 0.05898 0.31308 0.73857 + eV -10.4341 1.6048 8.5195 20.0978 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.462804 -1.462804 + yy 0.000000 -1.462804 -1.462804 + zz 0.977758 -2.121260 -1.143503 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.356370 + anisotropy= 0.319301 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38344223 H = -10.43400 eV + LUMO : 0.05897593 H = +1.60482 eV + HOMO-LUMO gap: 0.44241816 H = +12.03882 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 13:42:29.745 + diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/statistics b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/statistics new file mode 100644 index 0000000..386480b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-712704-43540/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 13:42:29 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.539384311083 + total energy : -1.1317531926097 + one-electron energy : -2.3712699710513 + two-electron energy : 0.52441243938350 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0672805 + accerr= 2.139 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.599 + + norm of difference density matrix : 0.182285785377 + norm of simple difference density : 0.185863051031 + norm of density matrix : 0.603845222814 + total energy : -1.1630628087577 + one-electron energy : -2.4536349026586 + two-electron energy : 0.57546775484281 + energy increment : -0.3131E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1042580 1.5492329 + accerr= 3.081 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of difference density matrix : 0.192329304430E-01 + norm of simple difference density : 0.103880683653 + norm of density matrix : 0.659457327480 + total energy : -1.1689657302005 + one-electron energy : -2.4868883462827 + two-electron energy : 0.60281827702407 + energy increment : -0.5903E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1149731 1.7083395 1.4134923 + accerr= 3.715 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of difference density matrix : 0.206098579849E-14 + norm of simple difference density : 0.306237545474E-01 + norm of density matrix : 0.677785732226 + total energy : -1.1693095918622 + one-electron energy : -2.4950378212399 + two-electron energy : 0.61062389031960 + energy increment : -0.3439E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1158913 1.7219727 1.4514619 0.50417590 + accerr= 3.801 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.410 + + norm of difference density matrix : 0.158414070904E-15 + norm of simple difference density : 0.263713673922E-02 + norm of density matrix : 0.679399463268 + total energy : -1.1693113221476 + one-electron energy : -2.4957056882806 + two-electron energy : 0.61129002707485 + energy increment : -0.1730E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1159699 1.7231399 1.4547312 1.8416308 2.1025084 + accerr= 5.086 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.358 + + norm of difference density matrix : 0.225972922341E-15 + norm of simple difference density : 0.225873053238E-03 + norm of density matrix : 0.679537932486 + total energy : -1.1693482911033 + one-electron energy : -2.4957626441545 + two-electron energy : 0.61131001399309 + energy increment : 0.5407E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/mos new file mode 100644 index 0000000..fa535ac --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-747787-69397/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.65233467053478D+00 nsaos=4 +0.31159763857761D+000.26564927908817D+000.31159763857761D+000.26564927908817D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/control new file mode 100644 index 0000000..cfaf8f4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.66013687892580E-05 +$last SCF energy change = -1.1652181 +$subenergy Etot E1 Ej Ex Ec En +-1.165218143000 -2.562176611769 1.346810611828 -.6682827077350 -.4849292938622E-010.7669234940623 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/custodian.json b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/energy b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/energy new file mode 100644 index 0000000..0e877a7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.165218143000 1.148150615381 -2.313368758381 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/mos new file mode 100644 index 0000000..2c6e156 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1652181430 a.u. +# + 1 a eigenvalue=-.39230281795308D+00 nsaos=4 +0.42684477808348D+000.15102608841147D+000.42684477808348D+000.15102608841146D+00 + 2 a eigenvalue=0.72273112522976D-01 nsaos=4 +0.25694532488835D+000.19378408848650D+01-.25694532488835D+00-.19378408848650D+01 + 3 a eigenvalue=0.30414525084796D+00 nsaos=4 +-.68330085481611D+000.72610852045557D+00-.68330085481611D+000.72610852045557D+00 + 4 a eigenvalue=0.78820036464987D+00 nsaos=4 +0.13193588141096D+01-.18372210343528D+01-.13193588141096D+010.18372210343528D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/ridft.err b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/ridft.out b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/ridft.out new file mode 100644 index 0000000..c94e2bd --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 13:42:29.804 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.65195551 h 1.000 0 + 0.00000000 0.00000000 0.65195551 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.766923494062 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1196018395478 -2.4178169240 0.53129159038 0.000D+00 0.833D-09 + Exc =-0.614198030179 Coul = 1.14548962056 + N = 1.9999896996 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.424D-01 for orbital 1a + max. resid. fock norm = 2.382D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1577721659746 -2.5144121927 0.58971653263 0.198D+00 0.498D-09 + Exc =-0.674783690207 Coul = 1.26450022283 + N = 1.9999502499 + current damping = 0.250 + + Norm of current diis error: 0.13811 + max. resid. norm for Fia-block= 4.905D-02 for orbital 1a + max. resid. fock norm = 4.905D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1647848156349 -2.5521680798 0.62045977014 0.223D-01 0.384D-09 + Exc =-0.706748292854 Coul = 1.32720806300 + N = 1.9999334495 + current damping = 0.100 + + Norm of current diis error: 0.32602E-01 + max. resid. norm for Fia-block= 1.111D-02 for orbital 1a + max. resid. fock norm = 1.111D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1651937191986 -2.5613513215 0.62923410822 0.725D-15 0.346D-09 + Exc =-0.715894231250 Coul = 1.34512833947 + N = 1.9999291290 + current damping = 0.100 + + Norm of current diis error: 0.28087E-02 + max. resid. norm for Fia-block= 9.522D-04 for orbital 1a + max. resid. fock norm = 9.522D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1651956942459 -2.5621111429 0.62999195461 0.664D-15 0.335D-09 + Exc =-0.716684732623 Coul = 1.34667668723 + N = 1.9999287657 + current damping = 0.100 + + Norm of current diis error: 0.24133E-03 + max. resid. norm for Fia-block= 8.230D-05 for orbital 1a + max. resid. fock norm = 8.230D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1652181429997 -2.5621766118 0.63003497471 0.287D-15 0.342D-09 + Exc =-0.716775637121 Coul = 1.34681061183 + N = 2.0000003386 + current damping = 0.100 + + Norm of current diis error: 0.19315E-04 + max. resid. norm for Fia-block= 6.601D-06 for orbital 1a + max. resid. fock norm = 6.601D-06 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16521814300 | + ------------------------------------------ + : kinetic energy = 1.14815061538 : + : potential energy = -2.31336875838 : + : virial theorem = 1.98535250440 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.39230 0.07227 0.30415 0.78820 + eV -10.6752 1.9667 8.2763 21.4482 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.408567 -1.408567 + yy 0.000000 -1.408567 -1.408567 + zz 0.850092 -1.973930 -1.123838 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.313657 + anisotropy= 0.284729 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.39230282 H = -10.67511 eV + LUMO : 0.07227311 H = +1.96665 eV + HOMO-LUMO gap: 0.46457593 H = +12.64176 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 13:42:29.825 + diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/statistics b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/statistics new file mode 100644 index 0000000..add2c6c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-792036-32107/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 13:42:29 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.531520992143 + total energy : -1.1196018395478 + one-electron energy : -2.4178169239897 + two-electron energy : 0.53129159037952 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0713123 + accerr= 2.148 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.597 + + norm of difference density matrix : 0.197518876587 + norm of simple difference density : 0.201122896057 + norm of density matrix : 0.602709316906 + total energy : -1.1577721659746 + one-electron energy : -2.5144121926635 + two-electron energy : 0.58971653262652 + energy increment : -0.3817E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1097712 1.5406644 + accerr= 3.078 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of difference density matrix : 0.222729498225E-01 + norm of simple difference density : 0.110988095085 + norm of density matrix : 0.664111096345 + total energy : -1.1647848156349 + one-electron energy : -2.5521680798407 + two-electron energy : 0.62045977014345 + energy increment : -0.7013E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1209207 1.6975749 1.4128317 + accerr= 3.709 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of difference density matrix : 0.724842168476E-15 + norm of simple difference density : 0.328666992932E-01 + norm of density matrix : 0.684388457015 + total energy : -1.1651937191986 + one-electron energy : -2.5613513214763 + two-electron energy : 0.62923410821545 + energy increment : -0.4089E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1218879 1.7111896 1.4512078 -1.0530269 + accerr= 3.942 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.402 + + norm of difference density matrix : 0.663601333541E-15 + norm of simple difference density : 0.286817668451E-02 + norm of density matrix : 0.686196403758 + total energy : -1.1651956942459 + one-electron energy : -2.5621111429168 + two-electron energy : 0.62999195460859 + energy increment : -0.1975E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1219716 1.7123676 1.4545476 -0.31112160 0.25095407 + accerr= 3.782 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.411 + + norm of difference density matrix : 0.287053135714E-15 + norm of simple difference density : 0.248303776301E-03 + norm of density matrix : 0.686353199995 + total energy : -1.1652181429997 + one-electron energy : -2.5621766117691 + two-electron energy : 0.63003497470704 + energy increment : 0.7909E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/mos new file mode 100644 index 0000000..3dce6a2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-827763-54484/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.65510421008642D+00 nsaos=4 +0.30939327223786D+000.26376996982359D+000.30939327223786D+000.26376996982359D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/control new file mode 100644 index 0000000..479c62d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.74384547666603E-05 +$last SCF energy change = -1.1559520 +$subenergy Etot E1 Ej Ex Ec En +-1.155951964110 -2.632318867983 1.383014735489 -.6845712077589 -.4891601589204E-010.8268393920359 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/custodian.json b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/energy b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/energy new file mode 100644 index 0000000..48cf584 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.155951964110 1.195183391395 -2.351135355505 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/mos new file mode 100644 index 0000000..11532fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1559519641 a.u. +# + 1 a eigenvalue=-.40192354141132D+00 nsaos=4 +0.43256465663290D+000.13909043652515D+000.43256465663290D+000.13909043652515D+00 + 2 a eigenvalue=0.85221440523329D-01 nsaos=4 +0.24108556268454D+000.21271748132193D+01-.24108556268454D+00-.21271748132193D+01 + 3 a eigenvalue=0.29564665601723D+00 nsaos=4 +-.66242925334703D+000.72164411928410D+00-.66242925334703D+000.72164411928411D+00 + 4 a eigenvalue=0.84471890568164D+00 nsaos=4 +0.13934652009045D+01-.19044737152836D+01-.13934652009045D+010.19044737152836D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/ridft.err b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/ridft.out b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/ridft.out new file mode 100644 index 0000000..aa71fbc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 13:42:29.884 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.60471236 h 1.000 0 + 0.00000000 0.00000000 0.60471236 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.826839392036 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1008707979800 -2.4656355320 0.53792534202 0.000D+00 0.833D-09 + Exc =-0.619446271643 Coul = 1.15737161367 + N = 2.0000312232 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.570D-01 for orbital 1a + max. resid. fock norm = 2.605D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1471669245945 -2.5784512719 0.60444495523 0.213D+00 0.496D-09 + Exc =-0.687362467681 Coul = 1.29180742291 + N = 1.9999902628 + current damping = 0.250 + + Norm of current diis error: 0.15391 + max. resid. norm for Fia-block= 5.321D-02 for orbital 1a + max. resid. fock norm = 5.321D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1554540083033 -2.6210830581 0.63878965779 0.256D-01 0.385D-09 + Exc =-0.722466401680 Coul = 1.36125605947 + N = 1.9999721427 + current damping = 0.100 + + Norm of current diis error: 0.36412E-01 + max. resid. norm for Fia-block= 1.211D-02 for orbital 1a + max. resid. fock norm = 1.211D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1559389764092 -2.6313807223 0.64860235388 0.139D-14 0.346D-09 + Exc =-0.732517040087 Coul = 1.38111939396 + N = 1.9999673133 + current damping = 0.100 + + Norm of current diis error: 0.31850E-02 + max. resid. norm for Fia-block= 1.055D-03 for orbital 1a + max. resid. fock norm = 1.055D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1559412123355 -2.6322435722 0.64946296785 0.131D-14 0.312D-09 + Exc =-0.733399065184 Coul = 1.38286203303 + N = 1.9999668970 + current damping = 0.100 + + Norm of current diis error: 0.27702E-03 + max. resid. norm for Fia-block= 9.235D-05 for orbital 1a + max. resid. fock norm = 9.235D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7418 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1559519641098 -2.6323188680 0.64952751184 0.604D-16 0.340D-09 + Exc =-0.733487223651 Coul = 1.38301473549 + N = 2.0000004824 + current damping = 0.150 + + Norm of current diis error: 0.22256E-04 + max. resid. norm for Fia-block= 7.438D-06 for orbital 1a + max. resid. fock norm = 7.438D-06 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.15595196411 | + ------------------------------------------ + : kinetic energy = 1.19518339140 : + : potential energy = -2.35113535550 : + : virial theorem = 2.03393863111 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.40192 0.08522 0.29565 0.84472 + eV -10.9370 2.3190 8.0450 22.9862 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.353468 -1.353468 + yy 0.000000 -1.353468 -1.353468 + zz 0.731354 -1.833560 -1.102205 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.269714 + anisotropy= 0.251262 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.40192354 H = -10.93690 eV + LUMO : 0.08522144 H = +2.31899 eV + HOMO-LUMO gap: 0.48714498 H = +13.25590 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 13:42:29.905 + diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/statistics b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/statistics new file mode 100644 index 0000000..6856ae4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-872196-58550/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 13:42:29 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.524027209014 + total energy : -1.1008707979800 + one-electron energy : -2.4656355320383 + two-electron energy : 0.53792534202236 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0752132 + accerr= 2.156 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.595 + + norm of difference density matrix : 0.213486079706 + norm of simple difference density : 0.217093871293 + norm of density matrix : 0.602529672913 + total energy : -1.1471669245945 + one-electron energy : -2.5784512718612 + two-electron energy : 0.60444495523075 + energy increment : -0.4630E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1149615 1.5320016 + accerr= 3.075 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.462 + + norm of difference density matrix : 0.256408839767E-01 + norm of simple difference density : 0.118281761249 + norm of density matrix : 0.670073106835 + total energy : -1.1554540083033 + one-electron energy : -2.6210830581316 + two-electron energy : 0.63878965779239 + energy increment : -0.8287E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1265029 1.6869072 1.4128597 + accerr= 3.703 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of difference density matrix : 0.139280571867E-14 + norm of simple difference density : 0.352460170091E-01 + norm of density matrix : 0.692446705569 + total energy : -1.1559389764092 + one-electron energy : -2.6313807223204 + two-electron energy : 0.64860235387522 + energy increment : -0.4850E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1275198 1.7005648 1.4518524 2.2244424 + accerr= 4.599 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.374 + + norm of difference density matrix : 0.130754305889E-14 + norm of simple difference density : 0.312808545820E-02 + norm of density matrix : 0.694473810940 + total energy : -1.1559412123355 + one-electron energy : -2.6322435722217 + two-electron energy : 0.64946296785023 + energy increment : -0.2236E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1276090 1.7017621 1.4552907 0.62202419 -0.39668469 + accerr= 3.838 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.408 + + norm of difference density matrix : 0.603553349945E-16 + norm of simple difference density : 0.274392054852E-03 + norm of density matrix : 0.694651934928 + total energy : -1.1559519641098 + one-electron energy : -2.6323188679834 + two-electron energy : 0.64952751183770 + energy increment : 0.1152E-06 + damping factor ttr : 0.1500 diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/mos new file mode 100644 index 0000000..d212443 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-907678-51712/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.65772704748013D+00 nsaos=4 +0.30729109237270D+000.26197777855975D+000.30729109237270D+000.26197777855975D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/auxbasis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/basis b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/control b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/control new file mode 100644 index 0000000..77a4406 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.83697039863495E-05 +$last SCF energy change = -1.1396243 +$subenergy Etot E1 Ej Ex Ec En +-1.139624318185 -2.706279823230 1.420849239044 -.7017719864156 -.4933227453734E-010.8969105269542 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/coord b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/custodian.json b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/energy b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/energy new file mode 100644 index 0000000..c4b70f8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.139624318185 1.247004753332 -2.386629071517 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/mos b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/mos new file mode 100644 index 0000000..59535cb --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1396243182 a.u. +# + 1 a eigenvalue=-.41239832617007D+00 nsaos=4 +0.43856311215481D+000.12667515978121D+000.43856311215481D+000.12667515978121D+00 + 2 a eigenvalue=0.97727414796777D-01 nsaos=4 +0.22545188260595D+000.23450843121047D+01-.22545188260594D+00-.23450843121047D+01 + 3 a eigenvalue=0.28758485248038D+00 nsaos=4 +-.64158643327301D+000.71733356939534D+00-.64158643327302D+000.71733356939533D+00 + 4 a eigenvalue=0.90883440613244D+00 nsaos=4 +0.14812617406384D+01-.19858663359459D+01-.14812617406384D+010.19858663359459D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/ridft.err b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/ridft.out b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/ridft.out new file mode 100644 index 0000000..b4bde8d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 13:42:29.962 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.55746921 h 1.000 0 + 0.00000000 0.00000000 0.55746921 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.896910526954 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.0734300674680 -2.5146167446 0.54427615015 0.000D+00 0.833D-09 + Exc =-0.624685011963 Coul = 1.16896116211 + N = 2.0000699956 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.728D-01 for orbital 1a + max. resid. fock norm = 2.829D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1293037955654 -2.6458470073 0.61963268475 0.230D+00 0.495D-09 + Exc =-0.700612076935 Coul = 1.32024476169 + N = 2.0000319964 + current damping = 0.250 + + Norm of current diis error: 0.17104 + max. resid. norm for Fia-block= 5.765D-02 for orbital 1a + max. resid. fock norm = 5.765D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1390491595548 -2.6937251061 0.65776541960 0.294D-01 0.385D-09 + Exc =-0.739019120229 Coul = 1.39678453983 + N = 2.0000140681 + current damping = 0.100 + + Norm of current diis error: 0.40613E-01 + max. resid. norm for Fia-block= 1.320D-02 for orbital 1a + max. resid. fock norm = 1.320D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1396230369472 -2.7052153398 0.66868177586 0.272D-14 0.346D-09 + Exc =-0.750033094412 Coul = 1.41871487027 + N = 2.0000090599 + current damping = 0.100 + + Norm of current diis error: 0.36189E-02 + max. resid. norm for Fia-block= 1.173D-03 for orbital 1a + max. resid. fock norm = 1.173D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1396255410517 -2.7061931961 0.66965712806 0.129D-15 0.339D-09 + Exc =-0.751017694428 Coul = 1.42067482249 + N = 2.0000086148 + current damping = 0.100 + + Norm of current diis error: 0.31938E-03 + max. resid. norm for Fia-block= 1.043D-04 for orbital 1a + max. resid. fock norm = 1.043D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7418 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1396243181847 -2.7062798232 0.66974497809 0.281D-15 0.290D-09 + Exc =-0.751104260953 Coul = 1.42084923904 + N = 2.0000001749 + current damping = 0.150 + + Norm of current diis error: 0.25808E-04 + max. resid. norm for Fia-block= 8.370D-06 for orbital 1a + max. resid. fock norm = 8.370D-06 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.13962431818 | + ------------------------------------------ + : kinetic energy = 1.24700475333 : + : potential energy = -2.38662907152 : + : virial theorem = 2.09422441539 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.41240 0.09773 0.28758 0.90883 + eV -11.2220 2.6593 7.8256 24.7308 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.297841 -1.297841 + yy 0.000000 -1.297841 -1.297841 + zz 0.621544 -1.700339 -1.078795 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.224826 + anisotropy= 0.219046 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.41239833 H = -11.22194 eV + LUMO : 0.09772741 H = +2.65930 eV + HOMO-LUMO gap: 0.51012574 H = +13.88124 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 13:42:29.983 + diff --git a/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/statistics b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/statistics new file mode 100644 index 0000000..f63d6f0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/001_normal/job_2021-12-20-12-42-29-950474-80025/statistics @@ -0,0 +1,91 @@ +Mon 20 Dec 13:42:29 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.516930370625 + total energy : -1.0734300674680 + one-electron energy : -2.5146167445681 + two-electron energy : 0.54427615014583 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0789657 + accerr= 2.164 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.593 + + norm of difference density matrix : 0.230220441403 + norm of simple difference density : 0.233811255596 + norm of density matrix : 0.603395925919 + total energy : -1.1293037955654 + one-electron energy : -2.6458470072711 + two-electron energy : 0.61963268475155 + energy increment : -0.5587E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1198034 1.5233237 + accerr= 3.071 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.462 + + norm of difference density matrix : 0.293604328939E-01 + norm of simple difference density : 0.125789769014 + norm of density matrix : 0.677445235079 + total energy : -1.1390491595548 + one-electron energy : -2.6937251061075 + two-electron energy : 0.65776541959844 + energy increment : -0.9745E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1316920 1.6764280 1.4135854 + accerr= 3.697 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.416 + + norm of difference density matrix : 0.271934323933E-14 + norm of simple difference density : 0.377839065383E-01 + norm of density matrix : 0.702075750674 + total energy : -1.1396230369472 + one-electron energy : -2.7052153397604 + two-electron energy : 0.66868177585894 + energy increment : -0.5739E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1327595 1.6901916 1.4534144 0.84333026 + accerr= 3.863 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.406 + + norm of difference density matrix : 0.128782068884E-15 + norm of simple difference density : 0.342235564923E-02 + norm of density matrix : 0.704351227758 + total energy : -1.1396255410517 + one-electron energy : -2.7061931960664 + two-electron energy : 0.66965712806047 + energy increment : -0.2504E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.1328545 1.6914171 1.4569819 1.1431527 3.0173305 + accerr= 5.473 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.348 + + norm of difference density matrix : 0.280765229920E-15 + norm of simple difference density : 0.304933672186E-03 + norm of density matrix : 0.704554316049 + total energy : -1.1396243181847 + one-electron energy : -2.7062798232301 + two-electron energy : 0.66974497809109 + energy increment : 0.1675E-06 + damping factor ttr : 0.1500 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/create_and_run_flow.py b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/create_and_run_flow.py new file mode 100644 index 0000000..3f7ee4e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/create_and_run_flow.py @@ -0,0 +1,38 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for scan_maker test "002_rigid_scan_ricc2".""" + +import numpy as np +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule +from turbomoleio.core.molecule import MoleculeSystem + +from nagare.flows import ScanMaker + +scan_maker = ScanMaker.rigid_scan( + define_template="ridft_rimp2", + db_file="fake.yaml", +) + +mlc = Molecule.from_file("h2.xyz") + +scanning = np.arange(start=-0.15, stop=0.1501, step=0.05) + +scan_values = [] +molecule_systems = [] +for iscan, scan in enumerate(scanning, start=1): + mol = mlc.copy() + scan_values.append(0.74 + scan) + mol.translate_sites([0], [0, 0, -scan / 2]) + mol.translate_sites([1], [0, 0, scan / 2]) + molsys = MoleculeSystem(molecule=mol) + molsys.add_distance(0, 1, status="f") + molecule_systems.append(molsys) + +f = scan_maker.make(molecule_systems, scan_values=scan_values) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/h2.xyz b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/control new file mode 100644 index 0000000..b8553f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/control @@ -0,0 +1,72 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/mos new file mode 100644 index 0000000..2b20051 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-899148-68555/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.63999191628791D+00 nsaos=4 +0.32123776560976D+000.27386786767601D+000.32123776560976D+000.27386786767601D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/control new file mode 100644 index 0000000..d70bf51 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/control @@ -0,0 +1,81 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$orbital_max_rnorm 0.24854102904925E-06 +$last SCF energy change = -1.1136422 +$subenergy Etot E1 Ej Ex En +-1.113642215288 -2.311130506041 1.205814309815 -.6029071549075 0.5945811358461 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/energy new file mode 100644 index 0000000..a7005f5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.113642215288 0.977459089795 -2.091101305083 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/mos new file mode 100644 index 0000000..32eb349 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1136422153 a.u. +# + 1 a eigenvalue=-.55265803482685D+00 nsaos=4 +0.39779740655237D+000.20276554464953D+000.39779740655237D+000.20276554464952D+00 + 2 a eigenvalue=0.16579767638705D+00 nsaos=4 +0.18336316574749D+000.15624763294842D+01-.18336316574749D+00-.15624763294842D+01 + 3 a eigenvalue=0.51771752693483D+00 nsaos=4 +0.76929500297396D+00-.74229798489510D+000.76929500297395D+00-.74229798489510D+00 + 4 a eigenvalue=0.90235421403962D+00 nsaos=4 +0.11429622060910D+01-.14760078126073D+01-.11429622060911D+010.14760078126073D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/ridft.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/ridft.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/ridft.out new file mode 100644 index 0000000..c3de530 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/ridft.out @@ -0,0 +1,452 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:24.963 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.84092813 h 1.000 0 + 0.00000000 0.00000000 0.84092813 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.594581135846 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6676416179152E-03 largest = 3.616840640923 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0970380696754 -2.2397907021 0.54817149658 0.000D+00 0.833D-09 + RI-K =-0.548171496582 Coul = 1.09634299316 + current damping = 0.300 + + max. resid. norm for Fia-block= 8.561D-02 for orbital 1a + max. resid. fock norm = 2.010D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1090487956849 -2.2774828114 0.57385287988 0.303D-01 0.511D-09 + RI-K =-0.573852879881 Coul = 1.14770575976 + current damping = 0.250 + + Norm of current diis error: 0.99598E-01 + max. resid. norm for Fia-block= 4.996D-02 for orbital 1a + max. resid. fock norm = 4.996D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1131787728452 -2.3013952244 0.59363531573 0.239D-01 0.367D-09 + RI-K =-0.593635315729 Coul = 1.18727063146 + current damping = 0.100 + + Norm of current diis error: 0.31524E-01 + max. resid. norm for Fia-block= 1.688D-02 for orbital 1a + max. resid. fock norm = 1.688D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.1136347351802 -2.3099436635 0.60172779251 0.100D-01 0.319D-09 + RI-K =-0.601727792514 Coul = 1.20345558503 + current damping = 0.100 + + Norm of current diis error: 0.39971E-02 + max. resid. norm for Fia-block= 2.179D-03 for orbital 1a + max. resid. fock norm = 2.179D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.1136421275975 -2.3110028251 0.60277956163 0.131D-02 0.313D-09 + RI-K =-0.602779561635 Coul = 1.20555912327 + current damping = 0.100 + + Norm of current diis error: 0.43266E-03 + max. resid. norm for Fia-block= 2.371D-04 for orbital 1a + max. resid. fock norm = 2.371D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.1136422143517 -2.3111174394 0.60289408918 0.143D-03 0.163D-09 + RI-K =-0.602894089185 Coul = 1.20578817837 + current damping = 0.100 + + Norm of current diis error: 0.44709E-04 + max. resid. norm for Fia-block= 2.456D-05 for orbital 1a + max. resid. fock norm = 2.456D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.1136422152785 -2.3111293049 0.60290595377 0.148D-04 0.143D-09 + RI-K =-0.602905953770 Coul = 1.20581190754 + current damping = 0.100 + + Norm of current diis error: 0.45202E-05 + max. resid. norm for Fia-block= 2.486D-06 for orbital 1a + max. resid. fock norm = 2.486D-06 for orbital 1a +Subroutine ddmat can not establish optimal linear combination of delta densities ! + Next fock matrix will be calculated from scratch ! + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.1136422152880 -2.3111305060 0.60290715491 0.150D-05 0.833D-09 + RI-K =-0.602907154907 Coul = 1.20581430981 + current damping = 0.100 + + Norm of current diis error: 0.45163E-06 + max. resid. norm for Fia-block= 2.485D-07 for orbital 1a + max. resid. fock norm = 2.485D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.11364221529 | + ------------------------------------------ + : kinetic energy = 0.97745908980 : + : potential energy = -2.09110130508 : + : virial theorem = 1.87771375436 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.55266 0.16580 0.51772 0.90235 + eV -15.0387 4.5116 14.0879 24.5545 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.663433 -1.663433 + yy 0.000000 -1.663433 -1.663433 + zz 1.414320 -2.646618 -1.232298 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.519721 + anisotropy= 0.431135 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.55265803 H = -15.03860 eV + LUMO : 0.16579768 H = +4.51159 eV + HOMO-LUMO gap: 0.71845571 H = +19.55019 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 14:42:24.982 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/statistics b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/statistics new file mode 100644 index 0000000..904ca04 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-950138-12133/statistics @@ -0,0 +1,122 @@ +Mon 20 Dec 14:42:24 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.564917851737 + total energy : -1.0970380696754 + one-electron energy : -2.2397907021031 + two-electron energy : 0.54817149658168 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.303460D-01 + + weight factors dlin for linear combination of density matrices : + 1.0397809 + accerr= 2.081 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.613 + + norm of difference density matrix : 0.102550323199 + norm of simple difference density : 0.104983813688 + norm of density matrix : 0.596275517800 + total energy : -1.1090487956849 + one-electron energy : -2.2774828114118 + two-electron energy : 0.57385287988084 + energy increment : -0.1201E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.238906D-01 + + weight factors dlin for linear combination of density matrices : + 1.0709576 1.7772517 + accerr= 3.334 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.440 + + norm of difference density matrix : 0.988261660746E-02 + norm of simple difference density : 0.822260862211E-01 + norm of density matrix : 0.631936886797 + total energy : -1.1131787728452 + one-electron energy : -2.3013952244200 + two-electron energy : 0.59363531572870 + energy increment : -0.4130E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.999827D-02 + + weight factors dlin for linear combination of density matrices : + 1.0838643 2.0974725 1.6540608 + accerr= 4.357 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.383 + + norm of difference density matrix : 0.614953278146E-14 + norm of simple difference density : 0.342538584948E-01 + norm of density matrix : 0.649182551867 + total energy : -1.1136347351802 + one-electron energy : -2.3099436635398 + two-electron energy : 0.60172779251356 + energy increment : -0.4560E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.131108D-02 + + weight factors dlin for linear combination of density matrices : + 1.0855488 2.1392020 1.7494780 0.63470315 + accerr= 4.550 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.376 + + norm of difference density matrix : 0.236499246110E-15 + norm of simple difference density : 0.448417572120E-02 + norm of density matrix : 0.651532990133 + total energy : -1.1136421275975 + one-electron energy : -2.3110028250782 + two-electron energy : 0.60277956163464 + energy increment : -0.7392E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.142934D-03 + + weight factors dlin for linear combination of density matrices : + 1.0857324 2.1437476 1.7600127 -0.80254687 -18.894976 + accerr= 55.061 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.196 + + norm of difference density matrix : 0.201367722368E-14 + norm of simple difference density : 0.488755515001E-03 + norm of density matrix : 0.651790428545 + total energy : -1.1136422143517 + one-electron energy : -2.3111174393826 + two-electron energy : 0.60289408918488 + energy increment : -0.8675E-07 + damping factor ttr : 0.1000 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.148093D-04 + + weight factors dlin for linear combination of density matrices : + 1.0857514 2.1442185 1.7611056 -0.62551758 -28.177427 + 1.3921363 + accerr= 116.858 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.172 + + norm of difference density matrix : 0.154411840318E-15 + norm of simple difference density : 0.506384019355E-04 + norm of density matrix : 0.651817114909 + total energy : -1.1136422152785 + one-electron energy : -2.3111293048945 + two-electron energy : 0.60290595376994 + energy increment : -0.9268E-09 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.149927D-05 + norm of density matrix : 0.807353588422 + total energy : -1.1136422152880 + one-electron energy : -2.3111305060415 + two-electron energy : 0.60290715490743 + energy increment : -0.9476E-11 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/CCl0o-1--1---0 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/CCl0o-1--1---0 new file mode 100644 index 0000000..412b95b Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/CPHF_GINTRHS.001 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/CPHF_GINTRHS.001 new file mode 100644 index 0000000..c587c5d Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/control new file mode 100644 index 0000000..abe6da0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$orbital_max_rnorm 0.24854102904925E-06 +$last SCF energy change = -1.1136422 +$subenergy Etot E1 Ej Ex En +-1.113642215288 -2.311130506041 1.205814309815 -.6029071549075 0.5945811358461 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.18107376E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/energy new file mode 100644 index 0000000..54610c9 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.113642215288 0.977459090 -2.09110131 -.1810737561101E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/gradient b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/gradient new file mode 100644 index 0000000..79208cf --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1317495909 |dE/dxyz| = 0.089208 + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h + 0.00000000000000D+00 0.00000000000000D+00 -.63079554231819D-01 + 0.00000000000000D+00 0.00000000000000D+00 0.63079554231819D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/gsdens b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/gsdens new file mode 100644 index 0000000..9af9b2d Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/gsdens differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mos new file mode 100644 index 0000000..32eb349 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1136422153 a.u. +# + 1 a eigenvalue=-.55265803482685D+00 nsaos=4 +0.39779740655237D+000.20276554464953D+000.39779740655237D+000.20276554464952D+00 + 2 a eigenvalue=0.16579767638705D+00 nsaos=4 +0.18336316574749D+000.15624763294842D+01-.18336316574749D+00-.15624763294842D+01 + 3 a eigenvalue=0.51771752693483D+00 nsaos=4 +0.76929500297396D+00-.74229798489510D+000.76929500297395D+00-.74229798489510D+00 + 4 a eigenvalue=0.90235421403962D+00 nsaos=4 +0.11429622060910D+01-.14760078126073D+01-.11429622060911D+010.14760078126073D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..ec8301c Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..9af9b2d Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/restart.cc b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/restart.cc new file mode 100644 index 0000000..6d129c8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 1.09133284904342 +$nucrep= 0.594581135846066 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 3.82154255266600 +$chkCCVPQ_ISQR= 37.8755528310416 +$chkbqia= 0.280829823761567 +$chkbqij= 0.602921418553575 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.93076686859189 0.00000000000000 + 0.00000000000000 0.212886287496450E-03 + 0.302197623975025E-03 0.212886287496450E-03 +$chkCPHF_VPQ_ISQR= 52.6795467327032 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/ricc2.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/ricc2.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/ricc2.out new file mode 100644 index 0000000..370a57d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-24-985852-28657/ricc2.out @@ -0,0 +1,522 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:24.999 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.84092813 h 1.000 0 + 0.00000000 0.00000000 0.84092813 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1136422152880 + Maximum orbital residual is 0.2485410290492E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.131749590899 + EMP2 from traces: -1.131749590899 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.12E-12 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9826 0.0143 0.0028 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.87 % ( 1 a ) + virtual : 0.72 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9827 0.0143 0.0028 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.87 % ( 1 a ) + virtual : 0.72 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1317495909 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.426 1.426 in a.u. + + rotational constants + 0.00000 42.22784 42.22784 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.66392684 | -1.66392684 | 0.00000000 | + | xxqudlen (relax) | -1.64657535 | -1.64657535 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.66392684 | -1.66392684 | 0.00000000 | + | yyqudlen (relax) | -1.64657535 | -1.64657535 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.24613499 | -2.66045521 | 1.41432022 | + | zzqudlen (relax) | -1.22988749 | -2.64420772 | 1.41432022 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.20834393 0.00000000 0.00000000 + y -0.20834393 0.00000000 + z 0.41668786 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.20834393 a.u. + < Q(y'y') > = -0.20834393 a.u. + < Q(z'z') > = 0.41668786 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.64657535 0.00000000 0.00000000 + y 1.64657535 0.00000000 + z 2.64420772 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.64657535 a.u. + < y'y'> = 1.64657535 a.u. + < z'z'> = 2.64420772 a.u. + + Isotropic second moment: alpha = 1.97911947 a.u. + + Anisotropy of second moment: beta = 0.99763236 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.20889593 0.00000000 0.00000000 + y -0.20889593 0.00000000 + z 0.41779185 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.20889593 a.u. + < Q(y'y') > = -0.20889593 a.u. + < Q(z'z') > = 0.41779185 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.66392684 0.00000000 0.00000000 + y 1.66392684 0.00000000 + z 2.66045521 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.66392684 a.u. + < y'y'> = 1.66392684 a.u. + < z'z'> = 2.66045521 a.u. + + Isotropic second moment: alpha = 1.99610296 a.u. + + Anisotropy of second moment: beta = 0.99652837 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.6307955D-01 0.6307955D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.111D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.63079554E-01 (atom 2 h ) + gradient norm : 0.89207961E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 14:42:25.023 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/control new file mode 100644 index 0000000..b8553f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/control @@ -0,0 +1,72 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/mos new file mode 100644 index 0000000..163fad5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-025725-55207/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.64324701299838D+00 nsaos=4 +0.31872372959680D+000.27172455279887D+000.31872372959680D+000.27172455279887D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/control new file mode 100644 index 0000000..abd29be --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/control @@ -0,0 +1,81 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$orbital_max_rnorm 0.29410032749422E-06 +$last SCF energy change = -1.1195761 +$subenergy Etot E1 Ej Ex En +-1.119576124893 -2.368206336729 1.237314683427 -.6186573417136 0.6299728701226 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/energy new file mode 100644 index 0000000..7e8a29c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.119576124893 1.012890849966 -2.132466974859 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/mos new file mode 100644 index 0000000..91d1c08 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1195761249 a.u. +# + 1 a eigenvalue=-.56544574973334D+00 nsaos=4 +0.40423476264890D+000.19105348934555D+000.40423476264890D+000.19105348934554D+00 + 2 a eigenvalue=0.17664263604200D+00 nsaos=4 +0.17053994890401D+000.16752718656418D+01-.17053994890401D+00-.16752718656418D+01 + 3 a eigenvalue=0.50440998272879D+00 nsaos=4 +0.74875737457571D+00-.73820839965621D+000.74875737457571D+00-.73820839965621D+00 + 4 a eigenvalue=0.94204982721888D+00 nsaos=4 +0.11812886742237D+01-.15089978590268D+01-.11812886742237D+010.15089978590268D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/ridft.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/ridft.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/ridft.out new file mode 100644 index 0000000..12cc6a1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/ridft.out @@ -0,0 +1,450 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.086 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.79368497 h 1.000 0 + 0.00000000 0.00000000 0.79368497 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.629972870123 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6747025134998E-03 largest = 3.635893041570 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0978806431782 -2.2822288491 0.55437533584 0.000D+00 0.833D-09 + RI-K =-0.554375335837 Coul = 1.10875067167 + current damping = 0.300 + + max. resid. norm for Fia-block= 9.792D-02 for orbital 1a + max. resid. fock norm = 2.215D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1135929189588 -2.3281347498 0.58456896071 0.340D-01 0.509D-09 + RI-K =-0.584568960707 Coul = 1.16913792141 + current damping = 0.250 + + Norm of current diis error: 0.11626 + max. resid. norm for Fia-block= 5.698D-02 for orbital 1a + max. resid. fock norm = 5.698D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1189713068086 -2.3567161917 0.60777201477 0.268D-01 0.366D-09 + RI-K =-0.607772014774 Coul = 1.21554402955 + current damping = 0.100 + + Norm of current diis error: 0.36808E-01 + max. resid. norm for Fia-block= 1.925D-02 for orbital 1a + max. resid. fock norm = 1.925D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.1195661543832 -2.3667975151 0.61725849055 0.113D-01 0.319D-09 + RI-K =-0.617258490547 Coul = 1.23451698109 + current damping = 0.100 + + Norm of current diis error: 0.47146E-02 + max. resid. norm for Fia-block= 2.513D-03 for orbital 1a + max. resid. fock norm = 2.513D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.1195760054966 -2.3680532707 0.61850439505 0.150D-02 0.310D-09 + RI-K =-0.618504395049 Coul = 1.23700879010 + current damping = 0.100 + + Norm of current diis error: 0.51575E-03 + max. resid. norm for Fia-block= 2.764D-04 for orbital 1a + max. resid. fock norm = 2.764D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.1195761235962 -2.3681905397 0.61864154594 0.165D-03 0.307D-09 + RI-K =-0.618641545943 Coul = 1.23728309189 + current damping = 0.100 + + Norm of current diis error: 0.53751E-04 + max. resid. norm for Fia-block= 2.890D-05 for orbital 1a + max. resid. fock norm = 2.890D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.1195761248798 -2.3682048789 0.61865588395 0.173D-04 0.239D-09 + RI-K =-0.618655883947 Coul = 1.23731176789 + current damping = 0.100 + + Norm of current diis error: 0.54561E-05 + max. resid. norm for Fia-block= 2.938D-06 for orbital 1a + max. resid. fock norm = 2.938D-06 for orbital 1a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.1195761248930 -2.3682063367 0.61865734171 0.176D-05 0.239D-09 + RI-K =-0.618657341714 Coul = 1.23731468343 + current damping = 0.100 + + Norm of current diis error: 0.54587E-06 + max. resid. norm for Fia-block= 2.941D-07 for orbital 1a + max. resid. fock norm = 2.941D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.11957612489 | + ------------------------------------------ + : kinetic energy = 1.01289084997 : + : potential energy = -2.13246697486 : + : virial theorem = 1.90470922651 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.56545 0.17664 0.50441 0.94205 + eV -15.3867 4.8067 13.7258 25.6347 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.604019 -1.604019 + yy 0.000000 -1.604019 -1.604019 + zz 1.259872 -2.470935 -1.211064 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.473034 + anisotropy= 0.392955 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.56544575 H = -15.38657 eV + LUMO : 0.17664264 H = +4.80669 eV + HOMO-LUMO gap: 0.74208839 H = +20.19326 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 14:42:25.107 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/statistics b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/statistics new file mode 100644 index 0000000..20beb41 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-073379-45567/statistics @@ -0,0 +1,130 @@ +Mon 20 Dec 14:42:25 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.556110254532 + total energy : -1.0978806431782 + one-electron energy : -2.2822288491377 + two-electron energy : 0.55437533583686 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.339853D-01 + + weight factors dlin for linear combination of density matrices : + 1.0439588 + accerr= 2.090 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.611 + + norm of difference density matrix : 0.114951646918 + norm of simple difference density : 0.117522277647 + norm of density matrix : 0.591827163230 + total energy : -1.1135929189588 + one-electron energy : -2.3281347497883 + two-electron energy : 0.58456896070681 + energy increment : -0.1571E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.268185D-01 + + weight factors dlin for linear combination of density matrices : + 1.0783599 1.7763888 + accerr= 3.340 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.439 + + norm of difference density matrix : 0.124974532816E-01 + norm of simple difference density : 0.921261713419E-01 + norm of density matrix : 0.633622810133 + total energy : -1.1189713068086 + one-electron energy : -2.3567161917051 + two-electron energy : 0.60777201477387 + energy increment : -0.5378E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.112777D-01 + + weight factors dlin for linear combination of density matrices : + 1.0926098 2.0965096 1.6536139 + accerr= 4.362 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.383 + + norm of difference density matrix : 0.290644899168E-13 + norm of simple difference density : 0.385181244163E-01 + norm of density matrix : 0.653986642825 + total energy : -1.1195661543832 + one-electron energy : -2.3667975150528 + two-electron energy : 0.61725849054693 + energy increment : -0.5948E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.149759D-02 + + weight factors dlin for linear combination of density matrices : + 1.0944902 2.1386887 1.7500126 1.0394647 + accerr= 4.655 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.372 + + norm of difference density matrix : 0.872980323298E-15 + norm of simple difference density : 0.510425394307E-02 + norm of density matrix : 0.656796850080 + total energy : -1.1195760054966 + one-electron energy : -2.3680532706677 + two-electron energy : 0.61850439504853 + energy increment : -0.9851E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.165103D-03 + + weight factors dlin for linear combination of density matrices : + 1.0946973 2.1433339 1.7607744 1.0239316 -0.89023326 + accerr= 4.775 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.368 + + norm of difference density matrix : 0.222437153142E-15 + norm of simple difference density : 0.562565308848E-03 + norm of density matrix : 0.657108107108 + total energy : -1.1195761235962 + one-electron energy : -2.3681905396619 + two-electron energy : 0.61864154594308 + energy increment : -0.1181E-06 + damping factor ttr : 0.1000 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.172630D-04 + + weight factors dlin for linear combination of density matrices : + 1.0947190 2.1438195 1.7619012 0.65224121 -1.6850844 + 5.9894114 + accerr= 9.829 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.287 + + norm of difference density matrix : 0.227477171505E-15 + norm of simple difference density : 0.588194647129E-04 + norm of density matrix : 0.657140668277 + total energy : -1.1195761248798 + one-electron energy : -2.3682048789498 + two-electron energy : 0.61865588394736 + energy increment : -0.1284E-08 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.175518D-05 + + weight factors dlin for linear combination of density matrices : + 1.0947212 2.1438689 1.7620157 0.72123745 0.63588090E-01 + 6.2389702 0.48805910 + accerr= 9.883 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.286 + + norm of difference density matrix : 0.460744096116E-15 + norm of simple difference density : 0.598034508967E-05 + norm of density matrix : 0.657143979051 + total energy : -1.1195761248930 + one-electron energy : -2.3682063367293 + two-electron energy : 0.61865734171363 + energy increment : -0.1323E-10 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/CCl0o-1--1---0 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/CCl0o-1--1---0 new file mode 100644 index 0000000..0b838a5 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/CPHF_GINTRHS.001 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/CPHF_GINTRHS.001 new file mode 100644 index 0000000..77f0d2f Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/control new file mode 100644 index 0000000..d1a0103 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$orbital_max_rnorm 0.29410032749422E-06 +$last SCF energy change = -1.1195761 +$subenergy Etot E1 Ej Ex En +-1.119576124893 -2.368206336729 1.237314683427 -.6186573417136 0.6299728701226 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.17320909E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/energy new file mode 100644 index 0000000..6e49acc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.119576124893 1.01289085 -2.13246697 -.1732090850394E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/gradient b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/gradient new file mode 100644 index 0000000..a5ea08e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1368970334 |dE/dxyz| = 0.063467 + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h + 0.00000000000000D+00 0.00000000000000D+00 -.44877951121058D-01 + 0.00000000000000D+00 0.00000000000000D+00 0.44877951121057D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/gsdens b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/gsdens new file mode 100644 index 0000000..1fbd5a4 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/gsdens differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mos new file mode 100644 index 0000000..91d1c08 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1195761249 a.u. +# + 1 a eigenvalue=-.56544574973334D+00 nsaos=4 +0.40423476264890D+000.19105348934555D+000.40423476264890D+000.19105348934554D+00 + 2 a eigenvalue=0.17664263604200D+00 nsaos=4 +0.17053994890401D+000.16752718656418D+01-.17053994890401D+00-.16752718656418D+01 + 3 a eigenvalue=0.50440998272879D+00 nsaos=4 +0.74875737457571D+00-.73820839965621D+000.74875737457571D+00-.73820839965621D+00 + 4 a eigenvalue=0.94204982721888D+00 nsaos=4 +0.11812886742237D+01-.15089978590268D+01-.11812886742237D+010.15089978590268D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..daceb73 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..1fbd5a4 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/restart.cc b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/restart.cc new file mode 100644 index 0000000..eff712e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 1.09133284904342 +$nucrep= 0.629972870122622 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 3.95313384413157 +$chkCCVPQ_ISQR= 42.9316915912196 +$chkbqia= 0.280779019501712 +$chkbqij= 0.618659964214556 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.93686469859939 0.00000000000000 + 0.00000000000000 0.170793413748465E-03 + 0.251114860400892E-03 0.170793413748465E-03 +$chkCPHF_VPQ_ISQR= 53.9284283146840 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/ricc2.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/ricc2.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/ricc2.out new file mode 100644 index 0000000..1856e7d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-109683-89467/ricc2.out @@ -0,0 +1,522 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.123 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.79368497 h 1.000 0 + 0.00000000 0.00000000 0.79368497 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1195761248930 + Maximum orbital residual is 0.2941003274942E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.136897033397 + EMP2 from traces: -1.136897033397 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.74E-15 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9842 0.0127 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.79 % ( 1 a ) + virtual : 0.64 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9842 0.0127 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.79 % ( 1 a ) + virtual : 0.64 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1368970334 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.270 1.270 in a.u. + + rotational constants + 0.00000 47.40458 47.40458 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.60545855 | -1.60545855 | 0.00000000 | + | xxqudlen (relax) | -1.59241239 | -1.59241239 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.60545855 | -1.60545855 | 0.00000000 | + | yyqudlen (relax) | -1.59241239 | -1.59241239 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.22406189 | -2.48393356 | 1.25987167 | + | zzqudlen (relax) | -1.21165179 | -2.47152346 | 1.25987167 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.19038030 0.00000000 0.00000000 + y -0.19038030 0.00000000 + z 0.38076060 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.19038030 a.u. + < Q(y'y') > = -0.19038030 a.u. + < Q(z'z') > = 0.38076060 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.59241239 0.00000000 0.00000000 + y 1.59241239 0.00000000 + z 2.47152346 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.59241239 a.u. + < y'y'> = 1.59241239 a.u. + < z'z'> = 2.47152346 a.u. + + Isotropic second moment: alpha = 1.88544941 a.u. + + Anisotropy of second moment: beta = 0.87911107 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.19069833 0.00000000 0.00000000 + y -0.19069833 0.00000000 + z 0.38139666 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.19069833 a.u. + < Q(y'y') > = -0.19069833 a.u. + < Q(z'z') > = 0.38139666 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.60545855 0.00000000 0.00000000 + y 1.60545855 0.00000000 + z 2.48393356 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.60545855 a.u. + < y'y'> = 1.60545855 a.u. + < z'z'> = 2.48393356 a.u. + + Isotropic second moment: alpha = 1.89828355 a.u. + + Anisotropy of second moment: beta = 0.87847501 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.4487795D-01 0.4487795D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,-.333D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.44877951E-01 (atom 1 h ) + gradient norm : 0.63467007E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 14:42:25.144 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/control new file mode 100644 index 0000000..b8553f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/control @@ -0,0 +1,72 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/mos new file mode 100644 index 0000000..56e299c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-147080-24162/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.64639596498386D+00 nsaos=4 +0.31627265670012D+000.26963491646219D+000.31627265670012D+000.26963491646219D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/control new file mode 100644 index 0000000..a53939e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/control @@ -0,0 +1,81 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$orbital_max_rnorm 0.34642147014874E-06 +$last SCF energy change = -1.1234747 +$subenergy Etot E1 Ej Ex En +-1.123474741429 -2.428550509538 1.270462394691 -.6352311973454 0.6698445707633 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000002 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/energy new file mode 100644 index 0000000..0e39f78 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.123474741429 1.051497909229 -2.174972650658 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/mos new file mode 100644 index 0000000..3410869 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1234747414 a.u. +# + 1 a eigenvalue=-.57904396462130D+00 nsaos=4 +0.41075405876092D+000.17902585168950D+000.41075405876092D+000.17902585168948D+00 + 2 a eigenvalue=0.18717080592869D+00 nsaos=4 +0.15741099373394D+000.18012721142519D+01-.15741099373394D+00-.18012721142520D+01 + 3 a eigenvalue=0.49139691136627D+00 nsaos=4 +-.72777392977176D+000.73400312738098D+00-.72777392977177D+000.73400312738097D+00 + 4 a eigenvalue=0.98697229706998D+00 nsaos=4 +0.12256499565635D+01-.15471347156934D+01-.12256499565635D+010.15471347156934D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/ridft.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/ridft.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/ridft.out new file mode 100644 index 0000000..f5fb604 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/ridft.out @@ -0,0 +1,450 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.204 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.74644182 h 1.000 0 + 0.00000000 0.00000000 0.74644182 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.669844570763 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6749613474699E-03 largest = 3.653278689649 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0956614846668 -2.3260613821 0.56055532668 0.000D+00 0.833D-09 + RI-K =-0.560555326680 Coul = 1.12111065336 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.110D-01 for orbital 1a + max. resid. fock norm = 2.431D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1158349291011 -2.3813737242 0.59569422432 0.377D-01 0.507D-09 + RI-K =-0.595694224323 Coul = 1.19138844865 + current damping = 0.250 + + Norm of current diis error: 0.13445 + max. resid. norm for Fia-block= 6.436D-02 for orbital 1a + max. resid. fock norm = 6.436D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1227010234627 -2.4151477076 0.62260211338 0.298D-01 0.366D-09 + RI-K =-0.622602113379 Coul = 1.24520422676 + current damping = 0.100 + + Norm of current diis error: 0.42575E-01 + max. resid. norm for Fia-block= 2.175D-02 for orbital 1a + max. resid. fock norm = 2.175D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.1234616798738 -2.4268959308 0.63358968021 0.126D-01 0.319D-09 + RI-K =-0.633589680206 Coul = 1.26717936041 + current damping = 0.100 + + Norm of current diis error: 0.55158E-02 + max. resid. norm for Fia-block= 2.874D-03 for orbital 1a + max. resid. fock norm = 2.874D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.1234745812178 -2.4283687195 0.63504956755 0.170D-02 0.314D-09 + RI-K =-0.635049567550 Coul = 1.27009913510 + current damping = 0.100 + + Norm of current diis error: 0.61063E-03 + max. resid. norm for Fia-block= 3.201D-04 for orbital 1a + max. resid. fock norm = 3.201D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.1234747396548 -2.4285315681 0.63521225765 0.189D-03 0.295D-09 + RI-K =-0.635212257653 Coul = 1.27042451531 + current damping = 0.100 + + Norm of current diis error: 0.64259E-04 + max. resid. norm for Fia-block= 3.381D-05 for orbital 1a + max. resid. fock norm = 3.381D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.1234747414108 -2.4285487538 0.63522944159 0.200D-04 0.288D-09 + RI-K =-0.635229441593 Coul = 1.27045888319 + current damping = 0.100 + + Norm of current diis error: 0.65527E-05 + max. resid. norm for Fia-block= 3.455D-06 for orbital 1a + max. resid. fock norm = 3.455D-06 for orbital 1a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.1234747414291 -2.4285505095 0.63523119735 0.204D-05 0.239D-09 + RI-K =-0.635231197345 Coul = 1.27046239469 + current damping = 0.100 + + Norm of current diis error: 0.65666E-06 + max. resid. norm for Fia-block= 3.464D-07 for orbital 1a + max. resid. fock norm = 3.464D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.12347474143 | + ------------------------------------------ + : kinetic energy = 1.05149790923 : + : potential energy = -2.17497265066 : + : virial theorem = 1.93593373349 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.57904 0.18717 0.49140 0.98697 + eV -15.7567 5.0932 13.3717 26.8571 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.543923 -1.543923 + yy 0.000000 -1.543923 -1.543923 + zz 1.114351 -2.302457 -1.188106 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.425318 + anisotropy= 0.355817 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.57904396 H = -15.75660 eV + LUMO : 0.18717081 H = +5.09318 eV + HOMO-LUMO gap: 0.76621477 H = +20.84978 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 14:42:25.223 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/statistics b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/statistics new file mode 100644 index 0000000..e750e38 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-192818-66027/statistics @@ -0,0 +1,130 @@ +Mon 20 Dec 14:42:25 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.547589862307 + total energy : -1.0956614846668 + one-electron energy : -2.3260613821102 + two-electron energy : 0.56055532668007 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.376947D-01 + + weight factors dlin for linear combination of density matrices : + 1.0479857 + accerr= 2.098 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.609 + + norm of difference density matrix : 0.127603168295 + norm of simple difference density : 0.130280551816 + norm of density matrix : 0.587881920308 + total energy : -1.1158349291011 + one-electron energy : -2.3813737241878 + two-electron energy : 0.59569422432342 + energy increment : -0.2017E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.297988D-01 + + weight factors dlin for linear combination of density matrices : + 1.0854253 1.7746946 + accerr= 3.346 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.439 + + norm of difference density matrix : 0.154767770143E-01 + norm of simple difference density : 0.102136447915 + norm of density matrix : 0.636235269312 + total energy : -1.1227010234627 + one-electron energy : -2.4151477076053 + two-electron energy : 0.62260211337931 + energy increment : -0.6866E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.125916D-01 + + weight factors dlin for linear combination of density matrices : + 1.1009310 2.0942182 1.6528486 + accerr= 4.364 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.383 + + norm of difference density matrix : 0.391794989085E-14 + norm of simple difference density : 0.428550902246E-01 + norm of density matrix : 0.659927447713 + total energy : -1.1234616798738 + one-electron energy : -2.4268959308427 + two-electron energy : 0.63358968020557 + energy increment : -0.7607E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.169568D-02 + + weight factors dlin for linear combination of density matrices : + 1.1030021 2.1368386 1.7503178 0.53707159 + accerr= 4.542 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.376 + + norm of difference density matrix : 0.224733995520E-14 + norm of simple difference density : 0.575665383844E-02 + norm of density matrix : 0.663240966276 + total energy : -1.1234745812178 + one-electron energy : -2.4283687195314 + two-electron energy : 0.63504956755036 + energy increment : -0.1290E-04 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.189314D-03 + + weight factors dlin for linear combination of density matrices : + 1.1032330 2.1415908 1.7613363 1.8794704 -1.2273222 + accerr= 5.247 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.354 + + norm of difference density matrix : 0.731975562054E-16 + norm of simple difference density : 0.642487095797E-03 + norm of density matrix : 0.663612609005 + total energy : -1.1234747396548 + one-electron energy : -2.4285315680709 + two-electron energy : 0.63521225765281 + energy increment : -0.1584E-06 + damping factor ttr : 0.1000 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.200002D-04 + + weight factors dlin for linear combination of density matrices : + 1.1032574 2.1420928 1.7625019 2.1040101 -0.97568259 + -1.5167488 + accerr= 5.589 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.345 + + norm of difference density matrix : 0.281603667329E-15 + norm of simple difference density : 0.678732805015E-04 + norm of density matrix : 0.663651891189 + total energy : -1.1234747414108 + one-electron energy : -2.4285487537671 + two-electron energy : 0.63522944159302 + energy increment : -0.1756E-08 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.204354D-05 + + weight factors dlin for linear combination of density matrices : + 1.1032599 2.1421441 1.7626210 0.96876557 -1.3925090 + 5.9721982 -1.9712510 + accerr= 9.861 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.287 + + norm of difference density matrix : 0.280200700148E-15 + norm of simple difference density : 0.693501093498E-05 + norm of density matrix : 0.663655905107 + total energy : -1.1234747414291 + one-electron energy : -2.4285505095377 + two-electron energy : 0.63523119734535 + energy increment : -0.1827E-10 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/CCl0o-1--1---0 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/CCl0o-1--1---0 new file mode 100644 index 0000000..dcbe1a8 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/CPHF_GINTRHS.001 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/CPHF_GINTRHS.001 new file mode 100644 index 0000000..1d9cd90 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/control new file mode 100644 index 0000000..a82763e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$orbital_max_rnorm 0.34642147014874E-06 +$last SCF energy change = -1.1234747 +$subenergy Etot E1 Ej Ex En +-1.123474741429 -2.428550509538 1.270462394691 -.6352311973454 0.6698445707633 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z 0.00000000000002 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.16537943E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/energy new file mode 100644 index 0000000..ab1b291 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.123474741429 1.05149791 -2.17497265 -.1653794320437E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/gradient b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/gradient new file mode 100644 index 0000000..0ef889e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1400126846 |dE/dxyz| = 0.027924 + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h + 0.00000000000000D+00 0.00000000000000D+00 -.19745214592361D-01 + 0.00000000000000D+00 0.00000000000000D+00 0.19745214592361D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/gsdens b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/gsdens new file mode 100644 index 0000000..e18b83d Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/gsdens differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mos new file mode 100644 index 0000000..3410869 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1234747414 a.u. +# + 1 a eigenvalue=-.57904396462130D+00 nsaos=4 +0.41075405876092D+000.17902585168950D+000.41075405876092D+000.17902585168948D+00 + 2 a eigenvalue=0.18717080592869D+00 nsaos=4 +0.15741099373394D+000.18012721142519D+01-.15741099373394D+00-.18012721142520D+01 + 3 a eigenvalue=0.49139691136627D+00 nsaos=4 +-.72777392977176D+000.73400312738098D+00-.72777392977177D+000.73400312738097D+00 + 4 a eigenvalue=0.98697229706998D+00 nsaos=4 +0.12256499565635D+01-.15471347156934D+01-.12256499565635D+010.15471347156934D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..e7181bb Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..e18b83d Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/restart.cc b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/restart.cc new file mode 100644 index 0000000..cc15c71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 1.09133284904342 +$nucrep= 0.669844570763290 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 4.10716148484084 +$chkCCVPQ_ISQR= 49.0594154700598 +$chkbqia= 0.280440112158375 +$chkbqij= 0.635222219620327 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.94251177321971 0.00000000000000 + 0.00000000000000 0.136552900357294E-03 + 0.208053799546677E-03 0.136552900357294E-03 +$chkCPHF_VPQ_ISQR= 55.5808171556865 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/ricc2.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/ricc2.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/ricc2.out new file mode 100644 index 0000000..04fabe7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-225455-94355/ricc2.out @@ -0,0 +1,522 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.238 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.74644182 h 1.000 0 + 0.00000000 0.00000000 0.74644182 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1234747414290 + Maximum orbital residual is 0.3464214701487E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.140012684633 + EMP2 from traces: -1.140012684633 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.10E-12 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9856 0.0113 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.72 % ( 1 a ) + virtual : 0.57 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9856 0.0113 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.72 % ( 1 a ) + virtual : 0.57 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1400126846 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.123 1.123 in a.u. + + rotational constants + 0.00000 53.59505 53.59505 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.54618241 | -1.54618241 | 0.00000000 | + | xxqudlen (relax) | -1.53701366 | -1.53701366 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.54618241 | -1.54618241 | 0.00000000 | + | yyqudlen (relax) | -1.53701366 | -1.53701366 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.20034939 | -2.31470016 | 1.11435078 | + | zzqudlen (relax) | -1.19150602 | -2.30585680 | 1.11435078 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.17275382 0.00000000 0.00000000 + y -0.17275382 0.00000000 + z 0.34550764 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.17275382 a.u. + < Q(y'y') > = -0.17275382 a.u. + < Q(z'z') > = 0.34550764 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.53701366 0.00000000 0.00000000 + y 1.53701366 0.00000000 + z 2.30585680 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.53701366 a.u. + < y'y'> = 1.53701366 a.u. + < z'z'> = 2.30585680 a.u. + + Isotropic second moment: alpha = 1.79329470 a.u. + + Anisotropy of second moment: beta = 0.76884314 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.17291651 0.00000000 0.00000000 + y -0.17291651 0.00000000 + z 0.34583303 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.17291651 a.u. + < Q(y'y') > = -0.17291651 a.u. + < Q(z'z') > = 0.34583303 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.54618241 0.00000000 0.00000000 + y 1.54618241 0.00000000 + z 2.31470016 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.54618241 a.u. + < y'y'> = 1.54618241 a.u. + < z'z'> = 2.31470016 a.u. + + Isotropic second moment: alpha = 1.80235500 a.u. + + Anisotropy of second moment: beta = 0.76851775 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.1974521D-01 0.1974521D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.000D+00) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.19745215E-01 (atom 1 h ) + gradient norm : 0.27923950E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 14:42:25.260 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/control new file mode 100644 index 0000000..b8553f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/control @@ -0,0 +1,72 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/mos new file mode 100644 index 0000000..9e10dcd --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-262491-35739/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/control new file mode 100644 index 0000000..0e913b7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/control @@ -0,0 +1,81 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$orbital_max_rnorm 0.40695247363609E-06 +$last SCF energy change = -1.1245821 +$subenergy Etot E1 Ej Ex En +-1.124582088103 -2.492313713328 1.305254572334 -.6526272861670 0.7151043390581 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/energy new file mode 100644 index 0000000..ce7958c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.124582088103 1.093571443153 -2.218153531256 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/mos new file mode 100644 index 0000000..8acc3d5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1245820881 a.u. +# + 1 a eigenvalue=-.59352945918239D+00 nsaos=4 +0.41735080338961D+000.16668128995089D+000.41735080338960D+000.16668128995090D+00 + 2 a eigenvalue=0.19731300818238D+00 nsaos=4 +0.14414289275124D+000.19428265205095D+01-.14414289275124D+00-.19428265205095D+01 + 3 a eigenvalue=0.47873458851084D+00 nsaos=4 +-.70649271344281D+000.72974184766910D+00-.70649271344280D+000.72974184766909D+00 + 4 a eigenvalue=0.10376926712408D+01 nsaos=4 +0.12772700379269D+01-.15919783195663D+01-.12772700379269D+010.15919783195663D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/ridft.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/ridft.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/ridft.out new file mode 100644 index 0000000..7616306 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/ridft.out @@ -0,0 +1,450 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.322 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6673435681006E-03 largest = 3.668925561348 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0894806388494 -2.3712699711 0.56668499314 0.000D+00 0.833D-09 + RI-K =-0.566684993144 Coul = 1.13336998629 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.248D-01 for orbital 1a + max. resid. fock norm = 2.656D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1149876261848 -2.4373218963 0.60722993104 0.415D-01 0.506D-09 + RI-K =-0.607229931036 Coul = 1.21445986207 + current damping = 0.250 + + Norm of current diis error: 0.15429 + max. resid. norm for Fia-block= 7.213D-02 for orbital 1a + max. resid. fock norm = 7.213D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1236086328258 -2.4768404547 0.63812748278 0.328D-01 0.366D-09 + RI-K =-0.638127482776 Coul = 1.27625496555 + current damping = 0.100 + + Norm of current diis error: 0.48860E-01 + max. resid. norm for Fia-block= 2.439D-02 for orbital 1a + max. resid. fock norm = 2.439D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.1245652144365 -2.4903884345 0.65071888102 0.139D-01 0.319D-09 + RI-K =-0.650718881022 Coul = 1.30143776204 + current damping = 0.100 + + Norm of current diis error: 0.64108E-02 + max. resid. norm for Fia-block= 3.267D-03 for orbital 1a + max. resid. fock norm = 3.267D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.1245818755106 -2.4920995180 0.65241330343 0.191D-02 0.310D-09 + RI-K =-0.652413303433 Coul = 1.30482660687 + current damping = 0.100 + + Norm of current diis error: 0.71922E-03 + max. resid. norm for Fia-block= 3.689D-04 for orbital 1a + max. resid. fock norm = 3.689D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.1245820856973 -2.4922911554 0.65260473069 0.216D-03 0.282D-09 + RI-K =-0.652604730686 Coul = 1.30520946137 + current damping = 0.100 + + Norm of current diis error: 0.76512E-04 + max. resid. norm for Fia-block= 3.942D-05 for orbital 1a + max. resid. fock norm = 3.942D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.1245820880783 -2.4923116117 0.65262518455 0.231D-04 0.313D-09 + RI-K =-0.652625184553 Coul = 1.30525036911 + current damping = 0.100 + + Norm of current diis error: 0.78431E-05 + max. resid. norm for Fia-block= 4.050D-06 for orbital 1a + max. resid. fock norm = 4.050D-06 for orbital 1a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.1245820881033 -2.4923137133 0.65262728617 0.237D-05 0.303D-09 + RI-K =-0.652627286167 Coul = 1.30525457233 + current damping = 0.100 + + Norm of current diis error: 0.78749E-06 + max. resid. norm for Fia-block= 4.070D-07 for orbital 1a + max. resid. fock norm = 4.070D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.12458208810 | + ------------------------------------------ + : kinetic energy = 1.09357144315 : + : potential energy = -2.21815353126 : + : virial theorem = 1.97242473868 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.59353 0.19731 0.47873 1.03769 + eV -16.1509 5.3692 13.0271 28.2373 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.483414 -1.483414 + yy 0.000000 -1.483414 -1.483414 + zz 0.977758 -2.141389 -1.163631 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.376820 + anisotropy= 0.319783 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.59352946 H = -16.15077 eV + LUMO : 0.19731301 H = +5.36916 eV + HOMO-LUMO gap: 0.79084247 H = +21.51993 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 14:42:25.341 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/statistics b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/statistics new file mode 100644 index 0000000..be9f356 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-310692-77076/statistics @@ -0,0 +1,130 @@ +Mon 20 Dec 14:42:25 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.539384311083 + total energy : -1.0894806388494 + one-electron energy : -2.3712699710513 + two-electron energy : 0.56668499314377 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.414841D-01 + + weight factors dlin for linear combination of density matrices : + 1.0518420 + accerr= 2.106 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.607 + + norm of difference density matrix : 0.140533263091 + norm of simple difference density : 0.143288220747 + norm of density matrix : 0.584493200666 + total energy : -1.1149876261848 + one-electron energy : -2.4373218962794 + two-electron energy : 0.60722993103648 + energy increment : -0.2551E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.328333D-01 + + weight factors dlin for linear combination of density matrices : + 1.0920991 1.7721126 + accerr= 3.349 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.439 + + norm of difference density matrix : 0.188361424315E-01 + norm of simple difference density : 0.112250513635 + norm of density matrix : 0.639819592643 + total energy : -1.1236086328258 + one-electron energy : -2.4768404546597 + two-electron energy : 0.63812748277578 + energy increment : -0.8621E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.139407D-01 + + weight factors dlin for linear combination of density matrices : + 1.1087548 2.0905095 1.6517526 + accerr= 4.364 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.383 + + norm of difference density matrix : 0.217640827984E-14 + norm of simple difference density : 0.472606476103E-01 + norm of density matrix : 0.667035281337 + total energy : -1.1245652144365 + one-electron energy : -2.4903884345161 + two-electron energy : 0.65071888102156 + energy increment : -0.9566E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.190660D-02 + + weight factors dlin for linear combination of density matrices : + 1.1110092 2.1335584 1.7503840 -1.0951576 + accerr= 4.677 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.371 + + norm of difference density matrix : 0.274121589139E-14 + norm of simple difference density : 0.644440352732E-02 + norm of density matrix : 0.670896642048 + total energy : -1.1245818755106 + one-electron energy : -2.4920995180017 + two-electron energy : 0.65241330343290 + energy increment : -0.1666E-04 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.215882D-03 + + weight factors dlin for linear combination of density matrices : + 1.1112641 2.1384251 1.7616910 -2.1192774 2.2465463 + accerr= 5.872 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.339 + + norm of difference density matrix : 0.888160736865E-15 + norm of simple difference density : 0.729397912632E-03 + norm of density matrix : 0.671335825477 + total energy : -1.1245820856973 + one-electron energy : -2.4922911554417 + two-electron energy : 0.65260473068628 + energy increment : -0.2102E-06 + damping factor ttr : 0.1000 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.230726D-04 + + weight factors dlin for linear combination of density matrices : + 1.1112913 2.1389451 1.7629011 0.43250356 0.36324438 + 0.15625311E-01 + accerr= 4.564 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.375 + + norm of difference density matrix : 0.110784417320E-15 + norm of simple difference density : 0.779518920528E-04 + norm of density matrix : 0.671382787264 + total energy : -1.1245820880783 + one-electron energy : -2.4923116116896 + two-electron energy : 0.65262518455324 + energy increment : -0.2381E-08 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.237075D-05 + + weight factors dlin for linear combination of density matrices : + 1.1112941 2.1389986 1.7630255 -1.4283278 0.81002232 + 0.25000498 0.0000000 + accerr= 4.916 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.364 + + norm of difference density matrix : 0.182723469395E-14 + norm of simple difference density : 0.800965860743E-05 + norm of density matrix : 0.671387612925 + total energy : -1.1245820881033 + one-electron energy : -2.4923137133284 + two-electron energy : 0.65262728616697 + energy increment : -0.2503E-10 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/CCl0o-1--1---0 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/CCl0o-1--1---0 new file mode 100644 index 0000000..b6b1699 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/CPHF_GINTRHS.001 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/CPHF_GINTRHS.001 new file mode 100644 index 0000000..4af2603 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/control new file mode 100644 index 0000000..ce680a2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$orbital_max_rnorm 0.40695247363609E-06 +$last SCF energy change = -1.1245821 +$subenergy Etot E1 Ej Ex En +-1.124582088103 -2.492313713328 1.305254572334 -.6526272861670 0.7151043390581 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.15755445E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/energy new file mode 100644 index 0000000..c2ad4d9 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.124582088103 1.09357144 -2.21815353 -.1575544537978E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/gradient b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/gradient new file mode 100644 index 0000000..6c50308 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1403375335 |dE/dxyz| = 0.020723 + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h + 0.00000000000000D+00 0.00000000000000D+00 0.14653155344001D-01 + 0.00000000000000D+00 0.00000000000000D+00 -.14653155344000D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/gsdens b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/gsdens new file mode 100644 index 0000000..fb96a8a Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/gsdens differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mos new file mode 100644 index 0000000..8acc3d5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1245820881 a.u. +# + 1 a eigenvalue=-.59352945918239D+00 nsaos=4 +0.41735080338961D+000.16668128995089D+000.41735080338960D+000.16668128995090D+00 + 2 a eigenvalue=0.19731300818238D+00 nsaos=4 +0.14414289275124D+000.19428265205095D+01-.14414289275124D+00-.19428265205095D+01 + 3 a eigenvalue=0.47873458851084D+00 nsaos=4 +-.70649271344281D+000.72974184766910D+00-.70649271344280D+000.72974184766909D+00 + 4 a eigenvalue=0.10376926712408D+01 nsaos=4 +0.12772700379269D+01-.15919783195663D+01-.12772700379269D+010.15919783195663D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..0a9bfa5 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..fb96a8a Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/restart.cc b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/restart.cc new file mode 100644 index 0000000..d175c82 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 1.09133284904342 +$nucrep= 0.715104339058113 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 4.28830624978618 +$chkCCVPQ_ISQR= 55.9113917079183 +$chkbqia= 0.279774461696648 +$chkbqij= 0.652607017062144 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.94775211946451 0.00000000000000 + 0.00000000000000 0.108816904350684E-03 + 0.171738528928660E-03 0.108816904350684E-03 +$chkCPHF_VPQ_ISQR= 57.7173146273763 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/ricc2.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/ricc2.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/ricc2.out new file mode 100644 index 0000000..9b07699 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-343769-21214/ricc2.out @@ -0,0 +1,522 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.356 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1245820881030 + Maximum orbital residual is 0.4069524736361E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.140337533483 + EMP2 from traces: -1.140337533483 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.14E-13 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9869 0.0100 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.66 % ( 1 a ) + virtual : 0.50 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9869 0.0100 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.65 % ( 1 a ) + virtual : 0.50 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1403375335 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.986 0.986 in a.u. + + rotational constants + 0.00000 61.08231 61.08231 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.48636036 | -1.48636036 | 0.00000000 | + | xxqudlen (relax) | -1.48061579 | -1.48061579 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.48636036 | -1.48636036 | 0.00000000 | + | yyqudlen (relax) | -1.48061579 | -1.48061579 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.17517979 | -2.15293733 | 0.97775755 | + | zzqudlen (relax) | -1.16957225 | -2.14732980 | 0.97775755 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.15552177 0.00000000 0.00000000 + y -0.15552177 0.00000000 + z 0.31104354 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.15552177 a.u. + < Q(y'y') > = -0.15552177 a.u. + < Q(z'z') > = 0.31104354 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.48061579 0.00000000 0.00000000 + y 1.48061579 0.00000000 + z 2.14732980 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.48061579 a.u. + < y'y'> = 1.48061579 a.u. + < z'z'> = 2.14732980 a.u. + + Isotropic second moment: alpha = 1.70285379 a.u. + + Anisotropy of second moment: beta = 0.66671401 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.15559029 0.00000000 0.00000000 + y -0.15559029 0.00000000 + z 0.31118057 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.15559029 a.u. + < Q(y'y') > = -0.15559029 a.u. + < Q(z'z') > = 0.31118057 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.48636036 0.00000000 0.00000000 + y 1.48636036 0.00000000 + z 2.15293733 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.48636036 a.u. + < y'y'> = 1.48636036 a.u. + < z'z'> = 2.15293733 a.u. + + Isotropic second moment: alpha = 1.70855268 a.u. + + Anisotropy of second moment: beta = 0.66657698 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.1465316D-01 -0.1465316D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.111D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.14653155E-01 (atom 1 h ) + gradient norm : 0.20722691E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 14:42:25.377 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/control new file mode 100644 index 0000000..b8553f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/control @@ -0,0 +1,72 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/mos new file mode 100644 index 0000000..aca31f7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-379867-65442/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.65233467053478D+00 nsaos=4 +0.31159763857761D+000.26564927908817D+000.31159763857761D+000.26564927908817D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/control new file mode 100644 index 0000000..d50094c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/control @@ -0,0 +1,81 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$orbital_max_rnorm 0.47741435013626E-06 +$last SCF energy change = -1.1218783 +$subenergy Etot E1 Ej Ex En +-1.121878261668 -2.559633430129 1.341663348798 -.6708316743989 0.7669234940623 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/energy new file mode 100644 index 0000000..522e4ce --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.121878261668 1.139429877748 -2.261308139416 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/mos new file mode 100644 index 0000000..cb73676 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1218782617 a.u. +# + 1 a eigenvalue=-.60898490779854D+00 nsaos=4 +0.42402442521269D+000.15401799466169D+000.42402442521269D+000.15401799466170D+00 + 2 a eigenvalue=0.20700940354706D+00 nsaos=4 +0.13090666307351D+000.21030437575927D+01-.13090666307351D+00-.21030437575927D+01 + 3 a eigenvalue=0.46645775190319D+00 nsaos=4 +-.68505460336575D+000.72547978619630D+00-.68505460336575D+000.72547978619630D+00 + 4 a eigenvalue=0.10948071233487D+01 nsaos=4 +0.13377563402629D+01-.16455440977904D+01-.13377563402630D+010.16455440977904D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/ridft.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/ridft.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/ridft.out new file mode 100644 index 0000000..4081043 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/ridft.out @@ -0,0 +1,452 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.439 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.65195551 h 1.000 0 + 0.00000000 0.00000000 0.65195551 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.766923494062 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6522909351077E-03 largest = 3.682797553611 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0781580119893 -2.4178169240 0.57273541794 0.000D+00 0.833D-09 + RI-K =-0.572735417938 Coul = 1.14547083588 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.396D-01 for orbital 1a + max. resid. fock norm = 2.887D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1099980236896 -2.4960955073 0.61917398954 0.454D-01 0.504D-09 + RI-K =-0.619173989540 Coul = 1.23834797908 + current damping = 0.250 + + Norm of current diis error: 0.17586 + max. resid. norm for Fia-block= 8.033D-02 for orbital 1a + max. resid. fock norm = 8.033D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1206706900388 -2.5419354267 0.65434124261 0.359D-01 0.366D-09 + RI-K =-0.654341242608 Coul = 1.30868248522 + current damping = 0.100 + + Norm of current diis error: 0.55694E-01 + max. resid. norm for Fia-block= 2.717D-02 for orbital 1a + max. resid. fock norm = 2.717D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.1218567118707 -2.5574117593 0.66863155338 0.153D-01 0.319D-09 + RI-K =-0.668631553382 Coul = 1.33726310676 + current damping = 0.100 + + Norm of current diis error: 0.74100E-02 + max. resid. norm for Fia-block= 3.694D-03 for orbital 1a + max. resid. fock norm = 3.694D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.1218779820084 -2.5593828240 0.67058134795 0.213D-02 0.311D-09 + RI-K =-0.670581347952 Coul = 1.34116269590 + current damping = 0.100 + + Norm of current diis error: 0.84362E-03 + max. resid. norm for Fia-block= 4.236D-04 for orbital 1a + max. resid. fock norm = 4.236D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.1218782584261 -2.5596067232 0.67080497074 0.245D-03 0.293D-09 + RI-K =-0.670804970745 Coul = 1.34160994149 + current damping = 0.100 + + Norm of current diis error: 0.90832E-04 + max. resid. norm for Fia-block= 4.584D-05 for orbital 1a + max. resid. fock norm = 4.584D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.1218782616341 -2.5596309277 0.67082917201 0.265D-04 0.295D-09 + RI-K =-0.670829172008 Coul = 1.34165834402 + current damping = 0.100 + + Norm of current diis error: 0.93660E-05 + max. resid. norm for Fia-block= 4.740D-06 for orbital 1a + max. resid. fock norm = 4.740D-06 for orbital 1a +Subroutine ddmat can not establish optimal linear combination of delta densities ! + Next fock matrix will be calculated from scratch ! + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.1218782616682 -2.5596334301 0.67083167440 0.274D-05 0.833D-09 + RI-K =-0.670831674399 Coul = 1.34166334880 + current damping = 0.100 + + Norm of current diis error: 0.94253E-06 + max. resid. norm for Fia-block= 4.774D-07 for orbital 1a + max. resid. fock norm = 4.774D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.12187826167 | + ------------------------------------------ + : kinetic energy = 1.13942987775 : + : potential energy = -2.26130813942 : + : virial theorem = 2.01564484907 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.60898 0.20701 0.46646 1.09481 + eV -16.5715 5.6331 12.6931 29.7915 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.422781 -1.422781 + yy 0.000000 -1.422781 -1.422781 + zz 0.850092 -1.987952 -1.137860 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.327807 + anisotropy= 0.284921 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.60898491 H = -16.57133 eV + LUMO : 0.20700940 H = +5.63302 eV + HOMO-LUMO gap: 0.81599431 H = +22.20435 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 14:42:25.459 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/statistics b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/statistics new file mode 100644 index 0000000..5e0e411 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-427189-50980/statistics @@ -0,0 +1,122 @@ +Mon 20 Dec 14:42:25 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.531520992143 + total energy : -1.0781580119893 + one-electron energy : -2.4178169239897 + two-electron energy : 0.57273541793800 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.453657D-01 + + weight factors dlin for linear combination of density matrices : + 1.0555137 + accerr= 2.114 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.605 + + norm of difference density matrix : 0.153777058908 + norm of simple difference density : 0.156582340284 + norm of density matrix : 0.581721116215 + total energy : -1.1099980236896 + one-electron energy : -2.4960955072917 + two-electron energy : 0.61917398953975 + energy increment : -0.3184E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.359251D-01 + + weight factors dlin for linear combination of density matrices : + 1.0983373 1.7686048 + accerr= 3.351 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.439 + + norm of difference density matrix : 0.225913494367E-01 + norm of simple difference density : 0.122467275355 + norm of density matrix : 0.644428828049 + total energy : -1.1206706900388 + one-electron energy : -2.5419354267096 + two-electron energy : 0.65434124260841 + energy increment : -0.1067E-01 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.153263D-01 + + weight factors dlin for linear combination of density matrices : + 1.1160208 2.0853251 1.6503202 + accerr= 4.361 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.383 + + norm of difference density matrix : 0.458298311255E-13 + norm of simple difference density : 0.517329383168E-01 + norm of density matrix : 0.675348165057 + total energy : -1.1218567118707 + one-electron energy : -2.5574117593147 + two-electron energy : 0.66863155338170 + energy increment : -0.1186E-02 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.213177D-02 + + weight factors dlin for linear combination of density matrices : + 1.1184489 2.1287849 1.7502063 0.93478775 + accerr= 4.627 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.373 + + norm of difference density matrix : 0.685499063689E-15 + norm of simple difference density : 0.717090265752E-02 + norm of density matrix : 0.679803061145 + total energy : -1.1218779820084 + one-electron energy : -2.5593828240231 + two-electron energy : 0.67058134795241 + energy increment : -0.2127E-04 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.245156D-03 + + weight factors dlin for linear combination of density matrices : + 1.1187277 2.1337734 1.7618354 0.59100237 2.3483962 + accerr= 5.335 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.352 + + norm of difference density matrix : 0.737502511007E-15 + norm of simple difference density : 0.824276903440E-03 + norm of density matrix : 0.680317608220 + total energy : -1.1218782584261 + one-electron energy : -2.5596067232333 + two-electron energy : 0.67080497074487 + energy increment : -0.2764E-06 + damping factor ttr : 0.1000 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.265399D-04 + + weight factors dlin for linear combination of density matrices : + 1.1187578 2.1343133 1.7630961 0.61111093 1.6527977 + 1.5806511 + accerr= 5.261 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.354 + + norm of difference density matrix : 0.149096939680E-15 + norm of simple difference density : 0.892291530215E-04 + norm of density matrix : 0.680373338936 + total energy : -1.1218782616341 + one-electron energy : -2.5596309277044 + two-electron energy : 0.67082917200803 + energy increment : -0.3208E-08 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.274429D-05 + norm of density matrix : 0.824850957412 + total energy : -1.1218782616682 + one-electron energy : -2.5596334301295 + two-electron energy : 0.67083167439895 + energy increment : -0.3413E-10 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/CCl0o-1--1---0 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/CCl0o-1--1---0 new file mode 100644 index 0000000..5570174 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/CPHF_GINTRHS.001 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/CPHF_GINTRHS.001 new file mode 100644 index 0000000..2d49886 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/control new file mode 100644 index 0000000..b5a20e2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$orbital_max_rnorm 0.47741435013626E-06 +$last SCF energy change = -1.1218783 +$subenergy Etot E1 Ej Ex En +-1.121878261668 -2.559633430129 1.341663348798 -.6708316743989 0.7669234940623 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.14971069E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/energy new file mode 100644 index 0000000..40609f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.121878261668 1.13942988 -2.26130814 -.1497106927131E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/gradient b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/gradient new file mode 100644 index 0000000..605d5cf --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1368493309 |dE/dxyz| = 0.087143 + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h + 0.00000000000000D+00 0.00000000000000D+00 0.61619551156463D-01 + 0.00000000000000D+00 0.00000000000000D+00 -.61619551156463D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/gsdens b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/gsdens new file mode 100644 index 0000000..13660e4 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/gsdens differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mos new file mode 100644 index 0000000..cb73676 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1218782617 a.u. +# + 1 a eigenvalue=-.60898490779854D+00 nsaos=4 +0.42402442521269D+000.15401799466169D+000.42402442521269D+000.15401799466170D+00 + 2 a eigenvalue=0.20700940354706D+00 nsaos=4 +0.13090666307351D+000.21030437575927D+01-.13090666307351D+00-.21030437575927D+01 + 3 a eigenvalue=0.46645775190319D+00 nsaos=4 +-.68505460336575D+000.72547978619630D+00-.68505460336575D+000.72547978619630D+00 + 4 a eigenvalue=0.10948071233487D+01 nsaos=4 +0.13377563402629D+01-.16455440977904D+01-.13377563402630D+010.16455440977904D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..8cd959e Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..13660e4 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/restart.cc b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/restart.cc new file mode 100644 index 0000000..280a22e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 1.09133284904342 +$nucrep= 0.766923494062320 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 4.50254949780717 +$chkCCVPQ_ISQR= 63.2183941907785 +$chkbqia= 0.278746052733716 +$chkbqij= 0.670800732740991 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.95262626557345 0.00000000000000 + 0.00000000000000 0.864307332401936E-04 + 0.141103740376815E-03 0.864307332401936E-04 +$chkCPHF_VPQ_ISQR= 60.4261037024597 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/ricc2.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/ricc2.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/ricc2.out new file mode 100644 index 0000000..d6ffc5c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-461553-86984/ricc2.out @@ -0,0 +1,522 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.474 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.65195551 h 1.000 0 + 0.00000000 0.00000000 0.65195551 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1218782616680 + Maximum orbital residual is 0.4774143501363E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.136849330939 + EMP2 from traces: -1.136849330939 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.45E-12 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9881 0.0088 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.59 % ( 1 a ) + virtual : 0.44 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9881 0.0088 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.59 % ( 1 a ) + virtual : 0.44 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1368493309 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.857 0.857 in a.u. + + rotational constants + 0.00000 70.25556 70.25556 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.42627839 | -1.42627839 | 0.00000000 | + | xxqudlen (relax) | -1.42348575 | -1.42348575 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.42627839 | -1.42627839 | 0.00000000 | + | yyqudlen (relax) | -1.42348575 | -1.42348575 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.14875374 | -1.99884572 | 0.85009198 | + | zzqudlen (relax) | -1.14599978 | -1.99609176 | 0.85009198 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.13874299 0.00000000 0.00000000 + y -0.13874299 0.00000000 + z 0.27748597 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.13874299 a.u. + < Q(y'y') > = -0.13874299 a.u. + < Q(z'z') > = 0.27748597 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.42348575 0.00000000 0.00000000 + y 1.42348575 0.00000000 + z 1.99609176 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.42348575 a.u. + < y'y'> = 1.42348575 a.u. + < z'z'> = 1.99609176 a.u. + + Isotropic second moment: alpha = 1.61435442 a.u. + + Anisotropy of second moment: beta = 0.57260601 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.13876233 0.00000000 0.00000000 + y -0.13876233 0.00000000 + z 0.27752465 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.13876233 a.u. + < Q(y'y') > = -0.13876233 a.u. + < Q(z'z') > = 0.27752465 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.42627839 0.00000000 0.00000000 + y 1.42627839 0.00000000 + z 1.99884572 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.42627839 a.u. + < y'y'> = 1.42627839 a.u. + < z'z'> = 1.99884572 a.u. + + Isotropic second moment: alpha = 1.61713417 a.u. + + Anisotropy of second moment: beta = 0.57256733 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.6161955D-01 -0.6161955D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,-.167D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.61619551E-01 (atom 2 h ) + gradient norm : 0.87143205E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 14:42:25.496 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/control new file mode 100644 index 0000000..b8553f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/control @@ -0,0 +1,72 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/mos new file mode 100644 index 0000000..e4e1a5f --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-498404-12271/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.65510421008642D+00 nsaos=4 +0.30939327223786D+000.26376996982359D+000.30939327223786D+000.26376996982359D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/control new file mode 100644 index 0000000..4aac459 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/control @@ -0,0 +1,81 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$orbital_max_rnorm 0.55980957908153E-06 +$last SCF energy change = -1.1139663 +$subenergy Etot E1 Ej Ex En +-1.113966266669 -2.630618954631 1.379626591851 -.6898132959256 0.8268393920359 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/energy new file mode 100644 index 0000000..412d9c8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.113966266669 1.189399637834 -2.303365904503 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/mos new file mode 100644 index 0000000..2fc9f55 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1139662667 a.u. +# + 1 a eigenvalue=-.62549602350055D+00 nsaos=4 +0.43077720636995D+000.14103544985195D+000.43077720636995D+000.14103544985194D+00 + 2 a eigenvalue=0.21621027044217D+00 nsaos=4 +0.11786789681556D+000.22861003552934D+01-.11786789681557D+00-.22861003552934D+01 + 3 a eigenvalue=0.45457932462779D+00 nsaos=4 +-.66359302010340D+000.72126651545399D+00-.66359302010340D+000.72126651545400D+00 + 4 a eigenvalue=0.11589251479163D+01 nsaos=4 +0.14092461366160D+01-.17104496437277D+01-.14092461366160D+010.17104496437277D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/ridft.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/ridft.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/ridft.out new file mode 100644 index 0000000..8b6b8fa --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/ridft.out @@ -0,0 +1,450 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.557 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.60471236 h 1.000 0 + 0.00000000 0.00000000 0.60471236 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.826839392036 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6313066838916E-03 largest = 3.694904723471 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0601213309263 -2.4656355320 0.57867480908 0.000D+00 0.833D-09 + RI-K =-0.578674809076 Coul = 1.15734961815 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.552D-01 for orbital 1a + max. resid. fock norm = 3.122D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.0994348259596 -2.5577930009 0.63151878290 0.494D-01 0.503D-09 + RI-K =-0.631518782900 Coul = 1.26303756580 + current damping = 0.250 + + Norm of current diis error: 0.19925 + max. resid. norm for Fia-block= 8.895D-02 for orbital 1a + max. resid. fock norm = 8.895D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1124864817968 -2.6105499312 0.67122405741 0.391D-01 0.365D-09 + RI-K =-0.671224057410 Coul = 1.34244811482 + current damping = 0.100 + + Norm of current diis error: 0.63103E-01 + max. resid. norm for Fia-block= 3.010D-02 for orbital 1a + max. resid. fock norm = 3.010D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.1139390096279 -2.6280751076 0.68729670596 0.168D-01 0.320D-09 + RI-K =-0.687296705955 Coul = 1.37459341191 + current damping = 0.100 + + Norm of current diis error: 0.85243E-02 + max. resid. norm for Fia-block= 4.160D-03 for orbital 1a + max. resid. fock norm = 4.160D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.1139659013493 -2.6303276635 0.68952237016 0.237D-02 0.314D-09 + RI-K =-0.689522370164 Coul = 1.37904474033 + current damping = 0.100 + + Norm of current diis error: 0.98615E-03 + max. resid. norm for Fia-block= 4.850D-04 for orbital 1a + max. resid. fock norm = 4.850D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.1139662623212 -2.6305875072 0.68978185287 0.278D-03 0.308D-09 + RI-K =-0.689781852875 Coul = 1.37956370575 + current damping = 0.100 + + Norm of current diis error: 0.10758E-03 + max. resid. norm for Fia-block= 5.323D-05 for orbital 1a + max. resid. fock norm = 5.323D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.1139662666230 -2.6306159893 0.68981033066 0.305D-04 0.277D-09 + RI-K =-0.689810330657 Coul = 1.37962066131 + current damping = 0.100 + + Norm of current diis error: 0.11166E-04 + max. resid. norm for Fia-block= 5.542D-06 for orbital 1a + max. resid. fock norm = 5.542D-06 for orbital 1a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.1139662666694 -2.6306189546 0.68981329593 0.317D-05 0.238D-09 + RI-K =-0.689813295926 Coul = 1.37962659185 + current damping = 0.100 + + Norm of current diis error: 0.11266E-05 + max. resid. norm for Fia-block= 5.598D-07 for orbital 1a + max. resid. fock norm = 5.598D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.11396626667 | + ------------------------------------------ + : kinetic energy = 1.18939963783 : + : potential energy = -2.30336590450 : + : virial theorem = 2.06771602823 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.62550 0.21621 0.45458 1.15893 + eV -17.0207 5.8834 12.3698 31.5362 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.362346 -1.362346 + yy 0.000000 -1.362346 -1.362346 + zz 0.731354 -1.842392 -1.111038 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.278577 + anisotropy= 0.251309 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.62549602 H = -17.02062 eV + LUMO : 0.21621027 H = +5.88338 eV + HOMO-LUMO gap: 0.84170629 H = +22.90401 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 14:42:25.575 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/statistics b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/statistics new file mode 100644 index 0000000..8fed729 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-545785-54444/statistics @@ -0,0 +1,130 @@ +Mon 20 Dec 14:42:25 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.524027209014 + total energy : -1.0601213309263 + one-electron energy : -2.4656355320383 + two-electron energy : 0.57867480907604 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.493535D-01 + + weight factors dlin for linear combination of density matrices : + 1.0589924 + accerr= 2.121 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.603 + + norm of difference density matrix : 0.167374093393 + norm of simple difference density : 0.170204996350 + norm of density matrix : 0.579632161041 + total energy : -1.0994348259596 + one-electron energy : -2.5577930008951 + two-electron energy : 0.63151878289953 + energy increment : -0.3931E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.390790D-01 + + weight factors dlin for linear combination of density matrices : + 1.1041075 1.7641565 + accerr= 3.352 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.439 + + norm of difference density matrix : 0.267581481865E-01 + norm of simple difference density : 0.132790538907 + norm of density matrix : 0.650123316024 + total energy : -1.1124864817968 + one-electron energy : -2.6105499312431 + two-electron energy : 0.67122405741037 + energy increment : -0.1305E-01 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.167502D-01 + + weight factors dlin for linear combination of density matrices : + 1.1226829 2.0786441 1.6485532 + accerr= 4.356 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.383 + + norm of difference density matrix : 0.239428755656E-13 + norm of simple difference density : 0.562723565858E-01 + norm of density matrix : 0.684911859766 + total energy : -1.1139390096279 + one-electron energy : -2.6280751076190 + two-electron energy : 0.68729670595516 + energy increment : -0.1453E-02 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.237265D-02 + + weight factors dlin for linear combination of density matrices : + 1.1252732 2.1224917 1.7497842 0.51973869 + accerr= 4.534 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.377 + + norm of difference density matrix : 0.202748762429E-14 + norm of simple difference density : 0.793977452239E-02 + norm of density matrix : 0.690007255150 + total energy : -1.1139659013493 + one-electron energy : -2.6303276635496 + two-electron energy : 0.68952237016442 + energy increment : -0.2689E-04 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.277517D-03 + + weight factors dlin for linear combination of density matrices : + 1.1255755 2.1276088 1.7617701 0.63297531 1.0883264 + accerr= 4.738 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.369 + + norm of difference density matrix : 0.902318045252E-15 + norm of simple difference density : 0.928177477501E-03 + norm of density matrix : 0.690605719462 + total energy : -1.1139662623212 + one-electron energy : -2.6305875072316 + two-electron energy : 0.68978185287451 + energy increment : -0.3610E-06 + damping factor ttr : 0.1000 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.304685D-04 + + weight factors dlin for linear combination of density matrices : + 1.1256087 2.1281705 1.7630879 0.82773468 -0.32127874 + -3.4143935 + accerr= 6.219 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.332 + + norm of difference density matrix : 0.156170557171E-15 + norm of simple difference density : 0.101898060071E-03 + norm of density matrix : 0.690671456001 + total energy : -1.1139662666230 + one-electron energy : -2.6306159893164 + two-electron energy : 0.68981033065745 + energy increment : -0.4302E-08 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.317268D-05 + + weight factors dlin for linear combination of density matrices : + 1.1256121 2.1282290 1.7632252 1.5238160 -1.5596643 + -3.5576295 5.2797612 + accerr= 9.995 crierr= 10.000 ilam= 27 grange=-.36E-31 chatol= 0.286 + + norm of difference density matrix : 0.686222853534E-15 + norm of simple difference density : 0.106105734457E-04 + norm of density matrix : 0.690678301499 + total energy : -1.1139662666694 + one-electron energy : -2.6306189546309 + two-electron energy : 0.68981329592557 + energy increment : -0.4637E-10 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/CCl0o-1--1---0 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/CCl0o-1--1---0 new file mode 100644 index 0000000..3b6e764 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/CPHF_GINTRHS.001 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/CPHF_GINTRHS.001 new file mode 100644 index 0000000..6ad631e Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/control new file mode 100644 index 0000000..9afee1d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$orbital_max_rnorm 0.55980957908153E-06 +$last SCF energy change = -1.1139663 +$subenergy Etot E1 Ej Ex En +-1.113966266669 -2.630618954631 1.379626591851 -.6898132959256 0.8268393920359 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.14183464E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/energy new file mode 100644 index 0000000..acf2c4f --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.113966266669 1.18939964 -2.30336590 -.1418346399689E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/gradient b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/gradient new file mode 100644 index 0000000..114fcd4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1281497307 |dE/dxyz| = 0.178067 + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h + 0.00000000000000D+00 0.00000000000000D+00 0.12591249113910D+00 + 0.00000000000000D+00 0.00000000000000D+00 -.12591249113910D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/gsdens b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/gsdens new file mode 100644 index 0000000..2279eb7 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/gsdens differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mos new file mode 100644 index 0000000..2fc9f55 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1139662667 a.u. +# + 1 a eigenvalue=-.62549602350055D+00 nsaos=4 +0.43077720636995D+000.14103544985195D+000.43077720636995D+000.14103544985194D+00 + 2 a eigenvalue=0.21621027044217D+00 nsaos=4 +0.11786789681556D+000.22861003552934D+01-.11786789681557D+00-.22861003552934D+01 + 3 a eigenvalue=0.45457932462779D+00 nsaos=4 +-.66359302010340D+000.72126651545399D+00-.66359302010340D+000.72126651545400D+00 + 4 a eigenvalue=0.11589251479163D+01 nsaos=4 +0.14092461366160D+01-.17104496437277D+01-.14092461366160D+010.17104496437277D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..07a467a Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..2279eb7 Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/restart.cc b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/restart.cc new file mode 100644 index 0000000..e61c27e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 1.09133284904342 +$nucrep= 0.826839392035933 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 4.75768881184039 +$chkCCVPQ_ISQR= 71.4465845469037 +$chkbqia= 0.277322596376752 +$chkbqij= 0.689772671166083 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.95716978594121 0.00000000000000 + 0.00000000000000 0.684161989984384E-04 + 0.115269660744035E-03 0.684161989984384E-04 +$chkCPHF_VPQ_ISQR= 63.8219622236559 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/ricc2.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/ricc2.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/ricc2.out new file mode 100644 index 0000000..410ecc4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-578292-87929/ricc2.out @@ -0,0 +1,522 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.591 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.60471236 h 1.000 0 + 0.00000000 0.00000000 0.60471236 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1139662666690 + Maximum orbital residual is 0.5598095790815E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.128149730666 + EMP2 from traces: -1.128149730666 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.22E-12 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9893 0.0078 0.0028 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.54 % ( 1 a ) + virtual : 0.39 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9893 0.0078 0.0028 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.54 % ( 1 a ) + virtual : 0.39 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1281497307 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.737 0.737 in a.u. + + rotational constants + 0.00000 81.66180 81.66180 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.36625677 | -1.36625677 | 0.00000000 | + | xxqudlen (relax) | -1.36593187 | -1.36593187 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.36625677 | -1.36625677 | 0.00000000 | + | yyqudlen (relax) | -1.36593187 | -1.36593187 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.12129596 | -1.85265004 | 0.73135408 | + | zzqudlen (relax) | -1.12097283 | -1.85232691 | 0.73135408 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.12247952 0.00000000 0.00000000 + y -0.12247952 0.00000000 + z 0.24495904 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.12247952 a.u. + < Q(y'y') > = -0.12247952 a.u. + < Q(z'z') > = 0.24495904 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.36593187 0.00000000 0.00000000 + y 1.36593187 0.00000000 + z 1.85232691 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.36593187 a.u. + < y'y'> = 1.36593187 a.u. + < z'z'> = 1.85232691 a.u. + + Isotropic second moment: alpha = 1.52806355 a.u. + + Anisotropy of second moment: beta = 0.48639504 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.12248041 0.00000000 0.00000000 + y -0.12248041 0.00000000 + z 0.24496082 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.12248041 a.u. + < Q(y'y') > = -0.12248041 a.u. + < Q(z'z') > = 0.24496082 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.36625677 0.00000000 0.00000000 + y 1.36625677 0.00000000 + z 1.85265004 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.36625677 a.u. + < y'y'> = 1.36625677 a.u. + < z'z'> = 1.85265004 a.u. + + Isotropic second moment: alpha = 1.52838786 a.u. + + Anisotropy of second moment: beta = 0.48639326 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.1259125D+00 -0.1259125D+00 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.000D+00) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.12591249 (atom 1 h ) + gradient norm : 0.17806715 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 14:42:25.612 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/control new file mode 100644 index 0000000..b8553f1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/control @@ -0,0 +1,72 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/mos new file mode 100644 index 0000000..0cb75fa --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-615162-45929/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- + 1 a eigenvalue=-.65772704748013D+00 nsaos=4 +0.30729109237270D+000.26197777855975D+000.30729109237270D+000.26197777855975D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/control new file mode 100644 index 0000000..9d559db --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/control @@ -0,0 +1,81 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$orbital_max_rnorm 0.65640399886380E-06 +$last SCF energy change = -1.0989008 +$subenergy Etot E1 Ej Ex En +-1.098900845199 -2.705329710346 1.419036676384 -.7095183381921 0.8969105269542 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/custodian.json new file mode 100644 index 0000000..e8efd7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ridft", + "@version": "0.3.0a2", + "output_file": "ridft.out", + "stderr_file": "ridft.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/energy new file mode 100644 index 0000000..a8b5b5c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.098900845199 1.243781123684 -2.342681968884 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/mos new file mode 100644 index 0000000..11f1617 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.0989008452 a.u. +# + 1 a eigenvalue=-.64314633018564D+00 nsaos=4 +0.43761324750615D+000.12773649206114D+000.43761324750615D+000.12773649206115D+00 + 2 a eigenvalue=0.22487591415423D+00 nsaos=4 +0.10517644359025D+000.24976978268444D+01-.10517644359024D+00-.24976978268444D+01 + 3 a eigenvalue=0.44308940663704D+00 nsaos=4 +-.64223469254628D+000.71714533707120D+00-.64223469254628D+000.71714533707119D+00 + 4 a eigenvalue=0.12306665573946D+01 nsaos=4 +0.14946246389523D+01-.17901371737661D+01-.14946246389523D+010.17901371737661D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/ridft.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/ridft.err new file mode 100644 index 0000000..2d32ff0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/ridft.err @@ -0,0 +1 @@ + ridft ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/ridft.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/ridft.out new file mode 100644 index 0000000..35ffcf9 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/ridft.out @@ -0,0 +1,452 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.674 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.55746921 h 1.000 0 + 0.00000000 0.00000000 0.55746921 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.896910526954 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6052971446027E-03 largest = 3.705308121078 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0332381863974 -2.5146167446 0.58446803122 0.000D+00 0.833D-09 + RI-K =-0.584468031216 Coul = 1.16893606243 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.719D-01 for orbital 1a + max. resid. fock norm = 3.359D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.0813182816884 -2.6224769977 0.64424818906 0.535D-01 0.501D-09 + RI-K =-0.644248189062 Coul = 1.28849637812 + current damping = 0.250 + + Norm of current diis error: 0.22454 + max. resid. norm for Fia-block= 9.804D-02 for orbital 1a + max. resid. fock norm = 9.804D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.0971069432207 -2.6827569515 0.68873948135 0.423D-01 0.366D-09 + RI-K =-0.688739481354 Coul = 1.37747896271 + current damping = 0.100 + + Norm of current diis error: 0.71109E-01 + max. resid. norm for Fia-block= 3.319D-02 for orbital 1a + max. resid. fock norm = 3.319D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.0988666586030 -2.7024387636 0.70666157800 0.182D-01 0.320D-09 + RI-K =-0.706661578001 Coul = 1.41332315600 + current damping = 0.100 + + Norm of current diis error: 0.97638E-02 + max. resid. norm for Fia-block= 4.669D-03 for orbital 1a + max. resid. fock norm = 4.669D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.0989003708221 -2.7049932984 0.70918240067 0.263D-02 0.307D-09 + RI-K =-0.709182400670 Coul = 1.41836480134 + current damping = 0.100 + + Norm of current diis error: 0.11492E-02 + max. resid. norm for Fia-block= 5.541D-04 for orbital 1a + max. resid. fock norm = 5.541D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.0989008393902 -2.7052928804 0.70948151401 0.313D-03 0.285D-09 + RI-K =-0.709481514014 Coul = 1.41896302803 + current damping = 0.100 + + Norm of current diis error: 0.12716E-03 + max. resid. norm for Fia-block= 6.174D-05 for orbital 1a + max. resid. fock norm = 6.174D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.0989008451366 -2.7053262134 0.70951484127 0.349D-04 0.282D-09 + RI-K =-0.709514841267 Coul = 1.41902968253 + current damping = 0.100 + + Norm of current diis error: 0.13293E-04 + max. resid. norm for Fia-block= 6.479D-06 for orbital 1a + max. resid. fock norm = 6.479D-06 for orbital 1a +Subroutine ddmat can not establish optimal linear combination of delta densities ! + Next fock matrix will be calculated from scratch ! + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.0989008451995 -2.7053297103 0.70951833819 0.367D-05 0.833D-09 + RI-K =-0.709518338192 Coul = 1.41903667638 + current damping = 0.100 + + Norm of current diis error: 0.13452E-05 + max. resid. norm for Fia-block= 6.564D-07 for orbital 1a + max. resid. fock norm = 6.564D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.09890084520 | + ------------------------------------------ + : kinetic energy = 1.24378112368 : + : potential energy = -2.34268196888 : + : virial theorem = 2.13184108386 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.64315 0.22488 0.44309 1.23067 + eV -17.5010 6.1192 12.0572 33.4884 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.302474 -1.302474 + yy 0.000000 -1.302474 -1.302474 + zz 0.621544 -1.704979 -1.083435 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.229461 + anisotropy= 0.219039 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.64314633 H = -17.50091 eV + LUMO : 0.22487591 H = +6.11919 eV + HOMO-LUMO gap: 0.86802224 H = +23.62010 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 14:42:25.693 + diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/statistics b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/statistics new file mode 100644 index 0000000..e24e877 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-662093-69445/statistics @@ -0,0 +1,122 @@ +Mon 20 Dec 14:42:25 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft_rimp2 <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.516930370625 + total energy : -1.0332381863974 + one-electron energy : -2.5146167445681 + two-electron energy : 0.58446803121645 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.534619D-01 + + weight factors dlin for linear combination of density matrices : + 1.0622758 + accerr= 2.128 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.602 + + norm of difference density matrix : 0.181365390432 + norm of simple difference density : 0.184200288376 + norm of density matrix : 0.578298421821 + total energy : -1.0813182816884 + one-electron energy : -2.6224769977042 + two-electron energy : 0.64424818906153 + energy increment : -0.4808E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.423009D-01 + + weight factors dlin for linear combination of density matrices : + 1.1093903 1.7587822 + accerr= 3.350 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.439 + + norm of difference density matrix : 0.313516632815E-01 + norm of simple difference density : 0.143228763028 + norm of density matrix : 0.656969599817 + total energy : -1.0971069432207 + one-electron energy : -2.6827569515286 + two-electron energy : 0.68873948135368 + energy increment : -0.1579E-01 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.182148D-01 + + weight factors dlin for linear combination of density matrices : + 1.1287122 2.0704926 1.6464632 + accerr= 4.347 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.384 + + norm of difference density matrix : 0.296190464449E-13 + norm of simple difference density : 0.608816586132E-01 + norm of density matrix : 0.695779236774 + total energy : -1.0988666586030 + one-electron energy : -2.7024387635580 + two-electron energy : 0.70666157800068 + energy increment : -0.1760E-02 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.263073D-02 + + weight factors dlin for linear combination of density matrices : + 1.1314509 2.1146992 1.7491231 1.3596926 + accerr= 4.760 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.369 + + norm of difference density matrix : 0.103983619514E-14 + norm of simple difference density : 0.875468561859E-02 + norm of density matrix : 0.701563361381 + total energy : -1.0989003708221 + one-electron energy : -2.7049932984462 + two-electron energy : 0.70918240066985 + energy increment : -0.3371E-04 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.313360D-03 + + weight factors dlin for linear combination of density matrices : + 1.1317763 2.1199511 1.7615006 2.0208008 2.1186979 + accerr= 5.716 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.342 + + norm of difference density matrix : 0.388272018957E-14 + norm of simple difference density : 0.104218510577E-02 + norm of density matrix : 0.702255057785 + total energy : -1.0989008393902 + one-electron energy : -2.7052928803584 + two-electron energy : 0.70948151401393 + energy increment : -0.4686E-06 + damping factor ttr : 0.1000 + + -------------------- 7.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.349306D-04 + + weight factors dlin for linear combination of density matrices : + 1.1318125 2.1205364 1.7628823 2.1195198 1.9834641 + 1.3532980 + accerr= 5.917 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.338 + + norm of difference density matrix : 0.137799450932E-15 + norm of simple difference density : 0.116165284392E-03 + norm of density matrix : 0.702332197343 + total energy : -1.0989008451366 + one-electron energy : -2.7053262133580 + two-electron energy : 0.70951484126719 + energy increment : -0.5746E-08 + damping factor ttr : 0.1000 + + -------------------- 8.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.366535D-05 + norm of density matrix : 0.838057451598 + total energy : -1.0989008451995 + one-electron energy : -2.7053297103458 + two-electron energy : 0.70951833819211 + energy increment : -0.6284E-10 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/CCl0o-1--1---0 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/CCl0o-1--1---0 new file mode 100644 index 0000000..24604ba Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/CCl0o-1--1---0 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/CPHF_GINTRHS.001 b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/CPHF_GINTRHS.001 new file mode 100644 index 0000000..68502fe Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/CPHF_GINTRHS.001 differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/auxbasis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/auxbasis new file mode 100644 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/basis b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/control b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/control new file mode 100644 index 0000000..7acbeb0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$orbital_max_rnorm 0.65640399886380E-06 +$last SCF energy change = -1.0989008 +$subenergy Etot E1 Ej Ex En +-1.098900845199 -2.705329710346 1.419036676384 -.7095183381921 0.8969105269542 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.13392606E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/coord b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/custodian.json b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/custodian.json new file mode 100644 index 0000000..7f68f16 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Ricc2", + "@version": "0.3.0a2", + "output_file": "ricc2.out", + "stderr_file": "ricc2.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/energy b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/energy new file mode 100644 index 0000000..bd7db84 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.098900845199 1.24378112 -2.34268197 -.1339260626575E-01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/gradient b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/gradient new file mode 100644 index 0000000..2144d7b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1122934515 |dE/dxyz| = 0.303361 + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h + 0.00000000000000D+00 0.00000000000000D+00 0.21450852816979D+00 + 0.00000000000000D+00 0.00000000000000D+00 -.21450852816979D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/gsdens b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/gsdens new file mode 100644 index 0000000..1a7caec Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/gsdens differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mos b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mos new file mode 100644 index 0000000..11f1617 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.0989008452 a.u. +# + 1 a eigenvalue=-.64314633018564D+00 nsaos=4 +0.43761324750615D+000.12773649206114D+000.43761324750615D+000.12773649206115D+00 + 2 a eigenvalue=0.22487591415423D+00 nsaos=4 +0.10517644359025D+000.24976978268444D+01-.10517644359024D+00-.24976978268444D+01 + 3 a eigenvalue=0.44308940663704D+00 nsaos=4 +-.64223469254628D+000.71714533707120D+00-.64223469254628D+000.71714533707119D+00 + 4 a eigenvalue=0.12306665573946D+01 nsaos=4 +0.14946246389523D+01-.17901371737661D+01-.14946246389523D+010.17901371737661D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mp2-gs1d-ur-1a-000.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mp2-gs1d-ur-1a-000.cao new file mode 100644 index 0000000..25acf9c Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mp2-gs1d-ur-1a-000.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mp2-gsdn-1a-000-total.cao b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mp2-gsdn-1a-000-total.cao new file mode 100644 index 0000000..1a7caec Binary files /dev/null and b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/mp2-gsdn-1a-000-total.cao differ diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/restart.cc b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/restart.cc new file mode 100644 index 0000000..ffe02c2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/restart.cc @@ -0,0 +1,19 @@ +$chkbas= 1.09133284904342 +$nucrep= 0.896910526954241 +$chkaux= 15.5514417507534 +$chkupro= 1.00000000000000 +$chkipro= 2.00000000000000 +$chklasrep= 1.00000000000000 +$chkisy6= 4.00000000000000 +$chkmos= 5.06411596063164 +$chkCCVPQ_ISQR= 82.0386114994108 +$chkbqia= 0.275478322489916 +$chkbqij= 0.709469437434634 +$CC1DENL0R0 + MP2 +L0 R0 xxx 0 0 -1 + 3.96141219349608 0.00000000000000 + 0.00000000000000 0.539542633613949E-04 + 0.935152909875928E-04 0.539542633613949E-04 +$chkCPHF_VPQ_ISQR= 68.0726561074916 +$end diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/ricc2.err b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/ricc2.err new file mode 100644 index 0000000..48c3820 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/ricc2.err @@ -0,0 +1 @@ + ricc2 ended normally diff --git a/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/ricc2.out b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/ricc2.out new file mode 100644 index 0000000..a88c590 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/002_rigid_scan_ricc2/job_2021-12-20-13-42-25-695953-93749/ricc2.out @@ -0,0 +1,522 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 14:42:25.709 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.55746921 h 1.000 0 + 0.00000000 0.00000000 0.55746921 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.0989008451990 + Maximum orbital residual is 0.6564039988638E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.112293451465 + EMP2 from traces: -1.112293451465 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.32E-13 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9903 0.0068 0.0027 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.48 % ( 1 a ) + virtual : 0.34 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9903 0.0068 0.0027 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.48 % ( 1 a ) + virtual : 0.34 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1122934515 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.626 0.626 in a.u. + + rotational constants + 0.00000 96.08926 96.08926 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.30665930 | -1.30665930 | 0.00000000 | + | xxqudlen (relax) | -1.30831458 | -1.30831458 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.30665930 | -1.30665930 | 0.00000000 | + | yyqudlen (relax) | -1.30831458 | -1.30831458 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.09306064 | -1.71460447 | 0.62154383 | + | zzqudlen (relax) | -1.09471815 | -1.71626198 | 0.62154383 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.10679822 0.00000000 0.00000000 + y -0.10679822 0.00000000 + z 0.21359644 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.10679822 a.u. + < Q(y'y') > = -0.10679822 a.u. + < Q(z'z') > = 0.21359644 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.30831458 0.00000000 0.00000000 + y 1.30831458 0.00000000 + z 1.71626198 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.30831458 a.u. + < y'y'> = 1.30831458 a.u. + < z'z'> = 1.71626198 a.u. + + Isotropic second moment: alpha = 1.44429705 a.u. + + Anisotropy of second moment: beta = 0.40794739 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.10679933 0.00000000 0.00000000 + y -0.10679933 0.00000000 + z 0.21359866 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.10679933 a.u. + < Q(y'y') > = -0.10679933 a.u. + < Q(z'z') > = 0.21359866 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.30665930 0.00000000 0.00000000 + y 1.30665930 0.00000000 + z 1.71460447 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.30665930 a.u. + < y'y'> = 1.30665930 a.u. + < z'z'> = 1.71460447 a.u. + + Isotropic second moment: alpha = 1.44264102 a.u. + + Anisotropy of second moment: beta = 0.40794517 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.2145085D+00 -0.2145085D+00 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,-.444D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.21450853 (atom 2 h ) + gradient norm : 0.30336087 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-20 14:42:25.730 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/create_and_run_flow.py b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/create_and_run_flow.py new file mode 100644 index 0000000..628a1ca --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/create_and_run_flow.py @@ -0,0 +1,38 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for scan_maker test "003_rigid_scan_dscf".""" + +import numpy as np +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule +from turbomoleio.core.molecule import MoleculeSystem + +from nagare.flows import ScanMaker + +scan_maker = ScanMaker.rigid_scan( + define_template="dscf", + db_file="fake.yaml", +) + +mlc = Molecule.from_file("h2.xyz") + +scanning = np.arange(start=-0.15, stop=0.1501, step=0.05) + +scan_values = [] +molecule_systems = [] +for iscan, scan in enumerate(scanning, start=1): + mol = mlc.copy() + scan_values.append(0.74 + scan) + mol.translate_sites([0], [0, 0, -scan / 2]) + mol.translate_sites([1], [0, 0, scan / 2]) + molsys = MoleculeSystem(molecule=mol) + molsys.add_distance(0, 1, status="f") + molecule_systems.append(molsys) + +f = scan_maker.make(molecule_systems, scan_values=scan_values) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/h2.xyz b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/h2.xyz new file mode 100644 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/mos new file mode 100644 index 0000000..9d83030 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-611536-72600/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.63999191628791D+00 nsaos=4 +0.32123776560976D+000.27386786767601D+000.32123776560976D+000.27386786767601D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/control new file mode 100644 index 0000000..5c06b8d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.52222442195674E-05 +$last SCF energy change = -1.1629279 +$charge from dscf + -0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/custodian.json b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/dscf.err b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/dscf.out b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/dscf.out new file mode 100644 index 0000000..2f8f332 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:19:57.662 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.84092813 h 1.000 0 + 0.00000000 0.00000000 0.84092813 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.594581135846 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1700 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1425411951141 -2.2397907021 0.50266837114 0.000D+00 0.833D-09 + Exc = -0.593779022422 N = 1.9999084249 + max. resid. norm for Fia-block= 9.398D-02 for orbital 1a + max. resid. fock norm = 1.574D-01 for orbital 2a + Delta Eig. = 42.2038620292 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1593167100370 -2.2896043195 0.53570647357 0.141D+00 0.504D-09 + Exc = -0.631257242374 N = 1.9999063479 + Norm of current diis error: 0.87102E-01 + max. resid. norm for Fia-block= 3.460D-02 for orbital 1a + max. resid. fock norm = 3.460D-02 for orbital 1a + Delta Eig. = 9.5056428174 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1627068308880 -2.3115051756 0.55421720889 0.119D-01 0.384D-09 + Exc = -0.652432567302 N = 1.9999077477 + Norm of current diis error: 0.20544E-01 + max. resid. norm for Fia-block= 7.802D-03 for orbital 1a + max. resid. fock norm = 7.802D-03 for orbital 1a + Delta Eig. = 2.0407781944 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1629072333695 -2.3169856726 0.55949730343 0.345D-15 0.345D-09 + Exc = -0.658501322499 N = 1.9999084816 + Norm of current diis error: 0.17184E-02 + max. resid. norm for Fia-block= 6.475D-04 for orbital 1a + max. resid. fock norm = 6.475D-04 for orbital 1a + Delta Eig. = 0.1751286948 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1629086404124 -2.3174294665 0.55993969022 0.947D-15 0.311D-09 + Exc = -0.659010419107 N = 1.9999085499 + Norm of current diis error: 0.14416E-03 + max. resid. norm for Fia-block= 5.449D-05 for orbital 1a + max. resid. fock norm = 5.449D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0154580093 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7422 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1629278912299 -2.3174667406 0.55995771356 0.229D-15 0.239D-09 + Exc = -0.659072548108 N = 2.0000006056 + max. resid. norm for Fia-block= 5.222D-06 for orbital 1a + max. resid. fock norm = 5.222D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16292789123 | + ------------------------------------------ + : kinetic energy = 1.00089560639 : + : potential energy = -2.16382349762 : + : virial theorem = 1.86066867425 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.36057 0.01765 0.34186 0.62376 + eV -9.8117 0.4804 9.3026 16.9734 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.617354 -1.617354 + yy 0.000000 -1.617354 -1.617354 + zz 1.414320 -2.603433 -1.189113 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.474607 + anisotropy= 0.428242 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.36056957 H = -9.81160 eV + LUMO : 0.01765250 H = +0.48035 eV + HOMO-LUMO gap: 0.37822207 H = +10.29195 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 15:19:57.682 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/energy b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/energy new file mode 100644 index 0000000..1735699 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.162927891230 1.000895606392 -2.163823497622 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/mos new file mode 100644 index 0000000..f77622b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1629278912 a.u. +# + 1 a eigenvalue=-.36056957113231D+00 nsaos=4 +0.40665521420764D+000.19417946628669D+000.40665521420764D+000.19417946628668D+00 + 2 a eigenvalue=0.17652498851758D-01 nsaos=4 +0.31557294164417D+000.13794332764769D+01-.31557294164417D+00-.13794332764769D+01 + 3 a eigenvalue=0.34186050382742D+00 nsaos=4 +0.76464966816067D+00-.74459015528609D+000.76464966816067D+00-.74459015528609D+00 + 4 a eigenvalue=0.62375583383161D+00 nsaos=4 +0.11137317332318D+01-.16483613617240D+01-.11137317332318D+010.16483613617240D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/statistics b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/statistics new file mode 100644 index 0000000..8ddbc5d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-651997-98290/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 15:19:57 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.564917851737 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1425411951141 + one-electron energy : -2.2397907021031 + two-electron energy : 0.50266837114296 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.417924D-01 + + weight factors dlin for linear combination of density matrices : + 1.0548175 + accerr= 2.113 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.605 + + norm of differential density matrix : 0.141112043847 + norm of simple difference density : 0.144470019098 + norm of density matrix : 0.612365737676 + RMS of optimized differential CAO density matrix =0.206367D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1593167100370 + one-electron energy : -2.2896043194538 + two-electron energy : 0.53570647357077 + energy increment : -0.1678E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.243346D-01 + + weight factors dlin for linear combination of density matrices : + 1.0863551 1.5719105 + accerr= 3.086 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of differential density matrix : 0.118851571922E-01 + norm of simple difference density : 0.834968359375E-01 + norm of density matrix : 0.652665881211 + RMS of optimized differential CAO density matrix =0.194038D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1627068308880 + one-electron energy : -2.3115051756192 + two-electron energy : 0.55421720888513 + energy increment : -0.3390E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.713324D-02 + + weight factors dlin for linear combination of density matrices : + 1.0954803 1.7369574 1.4160678 + accerr= 3.731 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.414 + + norm of differential density matrix : 0.344875344163E-15 + norm of simple difference density : 0.243609613755E-01 + norm of density matrix : 0.665840246013 + RMS of optimized differential CAO density matrix =0.538299D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1629072333695 + one-electron energy : -2.3169856726476 + two-electron energy : 0.55949730343205 + energy increment : -0.2004E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.602102D-03 + + weight factors dlin for linear combination of density matrices : + 1.0962477 1.7508283 1.4535846 2.2132006 + accerr= 4.612 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.374 + + norm of differential density matrix : 0.947077019228E-15 + norm of simple difference density : 0.205376320998E-02 + norm of density matrix : 0.666977156517 + RMS of optimized differential CAO density matrix =0.134821D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1629086404124 + one-electron energy : -2.3174294664740 + two-electron energy : 0.55993969021558 + energy increment : -0.1407E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.507502D-04 + + weight factors dlin for linear combination of density matrices : + 1.0963123 1.7519970 1.4567636 5.3426684 2.9817126 + accerr= 9.903 crierr= 10.000 ilam= 9 grange=-.50E-31 chatol= 0.286 + + norm of differential density matrix : 0.229481764506E-15 + norm of simple difference density : 0.173090363202E-03 + norm of density matrix : 0.667073156540 + RMS of optimized differential CAO density matrix =0.371597D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1629278912299 + one-electron energy : -2.3174667406386 + two-electron energy : 0.55995771356264 + energy increment : -0.9911E-08 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/mos new file mode 100644 index 0000000..089af01 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-686012-88168/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.64324701299838D+00 nsaos=4 +0.31872372959680D+000.27172455279887D+000.31872372959680D+000.27172455279887D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/control new file mode 100644 index 0000000..ed4b737 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.57611326719359E-05 +$last SCF energy change = -1.1673251 +$charge from dscf + 0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/custodian.json b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/dscf.err b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/dscf.out b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/dscf.out new file mode 100644 index 0000000..da927b9 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:19:57.739 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.79368497 h 1.000 0 + 0.00000000 0.00000000 0.79368497 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.629972870123 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1700 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1421508424860 -2.2822288491 0.51010513653 0.000D+00 0.833D-09 + Exc = -0.598739705255 N = 1.9998994817 + max. resid. norm for Fia-block= 1.047D-01 for orbital 1a + max. resid. fock norm = 1.759D-01 for orbital 2a + Delta Eig. = 41.9836391058 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1629512544484 -2.3414556364 0.54853151180 0.154D+00 0.503D-09 + Exc = -0.641190629243 N = 1.9998849838 + Norm of current diis error: 0.98131E-01 + max. resid. norm for Fia-block= 3.787D-02 for orbital 1a + max. resid. fock norm = 3.787D-02 for orbital 1a + Delta Eig. = 9.3891790919 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1670503448872 -2.3667553950 0.56973217999 0.141D-01 0.384D-09 + Exc = -0.664772881651 N = 1.9998804089 + Norm of current diis error: 0.23066E-01 + max. resid. norm for Fia-block= 8.508D-03 for orbital 1a + max. resid. fock norm = 8.508D-03 for orbital 1a + Delta Eig. = 2.0053475057 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1672913116580 -2.3730197426 0.57575556086 0.276D-14 0.345D-09 + Exc = -0.671501181391 N = 1.9998795440 + Norm of current diis error: 0.19349E-02 + max. resid. norm for Fia-block= 7.083D-04 for orbital 1a + max. resid. fock norm = 7.083D-04 for orbital 1a + Delta Eig. = 0.1710073571 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1672930142256 -2.3735275826 0.57626169822 0.880D-15 0.331D-09 + Exc = -0.672067198004 N = 1.9998794801 + Norm of current diis error: 0.16295E-03 + max. resid. norm for Fia-block= 5.988D-05 for orbital 1a + max. resid. fock norm = 5.988D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0150393218 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7422 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1673251027970 -2.3735704184 0.57627244552 0.230D-15 0.310D-09 + Exc = -0.672147169329 N = 2.0000004263 + max. resid. norm for Fia-block= 5.761D-06 for orbital 1a + max. resid. fock norm = 5.761D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16732510280 | + ------------------------------------------ + : kinetic energy = 1.03224059910 : + : potential energy = -2.19956570190 : + : virial theorem = 1.88427859268 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.36765 0.03150 0.33209 0.65694 + eV -10.0044 0.8571 9.0367 17.8763 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.567457 -1.567457 + yy 0.000000 -1.567457 -1.567457 + zz 1.259872 -2.436130 -1.176258 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.437058 + anisotropy= 0.391199 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.36765365 H = -10.00437 eV + LUMO : 0.03149593 H = +0.85705 eV + HOMO-LUMO gap: 0.39914958 H = +10.86142 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 15:19:57.759 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/energy b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/energy new file mode 100644 index 0000000..eb7e6d0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.167325102797 1.032240599104 -2.199565701901 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/mos new file mode 100644 index 0000000..8cb55c7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1673251028 a.u. +# + 1 a eigenvalue=-.36765365056858D+00 nsaos=4 +0.41129711980971D+000.18406426975950D+000.41129711980972D+000.18406426975951D+00 + 2 a eigenvalue=0.31495925918870D-01 nsaos=4 +0.30219689599654D+000.14951016688698D+01-.30219689599654D+00-.14951016688698D+01 + 3 a eigenvalue=0.33208893408223D+00 nsaos=4 +0.74490135491322D+00-.73998204147937D+000.74490135491323D+00-.73998204147938D+00 + 4 a eigenvalue=0.65693546466093D+00 nsaos=4 +0.11546444656566D+01-.16876852082367D+01-.11546444656566D+010.16876852082367D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/statistics b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/statistics new file mode 100644 index 0000000..7f86d55 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-728987-63298/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 15:19:57 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.556110254532 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1421508424860 + one-electron energy : -2.2822288491377 + two-electron energy : 0.51010513652904 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.456681D-01 + + weight factors dlin for linear combination of density matrices : + 1.0590822 + accerr= 2.122 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.603 + + norm of differential density matrix : 0.154316865976 + norm of simple difference density : 0.157775868717 + norm of density matrix : 0.608847415320 + RMS of optimized differential CAO density matrix =0.225885D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1629512544484 + one-electron energy : -2.3414556363679 + two-electron energy : 0.54853151179689 + energy increment : -0.2080E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.263060D-01 + + weight factors dlin for linear combination of density matrices : + 1.0925472 1.5637213 + accerr= 3.083 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of differential density matrix : 0.140521648468E-01 + norm of simple difference density : 0.900630995610E-01 + norm of density matrix : 0.653893531140 + RMS of optimized differential CAO density matrix =0.229248D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1670503448872 + one-electron energy : -2.3667553949988 + two-electron energy : 0.56973217998904 + energy increment : -0.4099E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.770870D-02 + + weight factors dlin for linear combination of density matrices : + 1.1021954 1.7259085 1.4131584 + accerr= 3.723 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.414 + + norm of differential density matrix : 0.276341599318E-14 + norm of simple difference density : 0.262470269558E-01 + norm of density matrix : 0.668601292369 + RMS of optimized differential CAO density matrix =0.429002D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1672913116580 + one-electron energy : -2.3730197426407 + two-electron energy : 0.57575556086009 + energy increment : -0.2410E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.653235D-03 + + weight factors dlin for linear combination of density matrices : + 1.1030092 1.7395827 1.4505043 1.2580031 + accerr= 4.036 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.398 + + norm of differential density matrix : 0.879798869348E-15 + norm of simple difference density : 0.222104140121E-02 + norm of density matrix : 0.669874848430 + RMS of optimized differential CAO density matrix =0.124733D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1672930142256 + one-electron energy : -2.3735275825646 + two-electron energy : 0.57626169821639 + energy increment : -0.1703E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.553098D-04 + + weight factors dlin for linear combination of density matrices : + 1.1030781 1.7407400 1.4536828 2.2124100 -0.59743338 + accerr= 4.664 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.372 + + norm of differential density matrix : 0.229893652831E-15 + norm of simple difference density : 0.188034345520E-03 + norm of density matrix : 0.669982869905 + RMS of optimized differential CAO density matrix =0.361903D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1673251027970 + one-electron energy : -2.3735704184393 + two-electron energy : 0.57627244551966 + energy increment : -0.1209E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/mos new file mode 100644 index 0000000..1ebcde1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-761789-95176/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.64639596498386D+00 nsaos=4 +0.31627265670012D+000.26963491646219D+000.31627265670012D+000.26963491646219D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/control new file mode 100644 index 0000000..cdcedcc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.63708477652871E-05 +$last SCF energy change = -1.1697086 +$charge from dscf + -0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/custodian.json b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/dscf.err b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/dscf.out b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/dscf.out new file mode 100644 index 0000000..8d2ed31 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:19:57.817 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.74644182 h 1.000 0 + 0.00000000 0.00000000 0.74644182 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.669844570763 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1700 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1388321950502 -2.3260613821 0.51738461630 0.000D+00 0.833D-09 + Exc = -0.603810655606 N = 1.9999080043 + max. resid. norm for Fia-block= 1.163D-01 for orbital 1a + max. resid. fock norm = 1.957D-01 for orbital 2a + Delta Eig. = 41.7656752617 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1644577219699 -2.3961252556 0.56182296285 0.168D+00 0.501D-09 + Exc = -0.651756933692 N = 1.9998810554 + Norm of current diis error: 0.11020 + max. resid. norm for Fia-block= 4.132D-02 for orbital 1a + max. resid. fock norm = 4.132D-02 for orbital 1a + Delta Eig. = 9.2709206152 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1693777116202 -2.4251636922 0.58594140982 0.165D-01 0.384D-09 + Exc = -0.677913949419 N = 1.9998704703 + Norm of current diis error: 0.25839E-01 + max. resid. norm for Fia-block= 9.262D-03 for orbital 1a + max. resid. fock norm = 9.262D-03 for orbital 1a + Delta Eig. = 1.9695803473 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1696659311967 -2.4322824942 0.59277199227 0.368D-15 0.346D-09 + Exc = -0.685349186555 N = 1.9998679720 + Norm of current diis error: 0.21787E-02 + max. resid. norm for Fia-block= 7.754D-04 for orbital 1a + max. resid. fock norm = 7.754D-04 for orbital 1a + Delta Eig. = 0.1668383305 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1696679901216 -2.4328615263 0.59334896544 0.206D-15 0.344D-09 + Exc = -0.685977886925 N = 1.9998677710 + Norm of current diis error: 0.18447E-03 + max. resid. norm for Fia-block= 6.595D-05 for orbital 1a + max. resid. fock norm = 6.595D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0146147508 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1697085557668 -2.4329106521 0.59335752553 0.489D-15 0.251D-09 + Exc = -0.686071956555 N = 2.0000004563 + max. resid. norm for Fia-block= 6.371D-06 for orbital 1a + max. resid. fock norm = 6.371D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16970855577 | + ------------------------------------------ + : kinetic energy = 1.06689374186 : + : potential energy = -2.23660229763 : + : virial theorem = 1.91210219555 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.37528 0.04534 0.32265 0.69507 + eV -10.2120 1.2337 8.7797 18.9141 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.516091 -1.516091 + yy 0.000000 -1.516091 -1.516091 + zz 1.114351 -2.275595 -1.161245 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.397809 + anisotropy= 0.354846 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37528063 H = -10.21191 eV + LUMO : 0.04533664 H = +1.23367 eV + HOMO-LUMO gap: 0.42061726 H = +11.44558 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 15:19:57.837 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/energy b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/energy new file mode 100644 index 0000000..02c16f7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169708555767 1.066893741863 -2.236602297630 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/mos new file mode 100644 index 0000000..6ffd09a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1697085558 a.u. +# + 1 a eigenvalue=-.37528062574419D+00 nsaos=4 +0.41616587439895D+000.17355124213075D+000.41616587439895D+000.17355124213075D+00 + 2 a eigenvalue=0.45336638807775D-01 nsaos=4 +0.28788474253621D+000.16250521388323D+01-.28788474253621D+00-.16250521388323D+01 + 3 a eigenvalue=0.32264693835290D+00 nsaos=4 +-.72469286917270D+000.73531681126782D+00-.72469286917270D+000.73531681126782D+00 + 4 a eigenvalue=0.69507390952486D+00 nsaos=4 +0.12017147797990D+01-.17313037296101D+01-.12017147797990D+010.17313037296101D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/statistics b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/statistics new file mode 100644 index 0000000..e7f3ff2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-806639-77762/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 15:19:57 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.547589862307 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1388321950502 + one-electron energy : -2.3260613821102 + two-electron energy : 0.51738461629667 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.497286D-01 + + weight factors dlin for linear combination of density matrices : + 1.0632904 + accerr= 2.131 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.601 + + norm of differential density matrix : 0.168151512852 + norm of simple difference density : 0.171685907321 + norm of density matrix : 0.606041697417 + RMS of optimized differential CAO density matrix =0.246383D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1644577219699 + one-electron energy : -2.3961252555830 + two-electron energy : 0.56182296284980 + energy increment : -0.2563E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.283282D-01 + + weight factors dlin for linear combination of density matrices : + 1.0985348 1.5551831 + accerr= 3.081 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of differential density matrix : 0.164744516520E-01 + norm of simple difference density : 0.967419764030E-01 + norm of density matrix : 0.656136574291 + RMS of optimized differential CAO density matrix =0.268548D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1693777116202 + one-electron energy : -2.4251636921986 + two-electron energy : 0.58594140981512 + energy increment : -0.4920E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.830917D-02 + + weight factors dlin for linear combination of density matrices : + 1.1086671 1.7145829 1.4106932 + accerr= 3.714 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of differential density matrix : 0.367517975227E-15 + norm of simple difference density : 0.281953966229E-01 + norm of density matrix : 0.672478073857 + RMS of optimized differential CAO density matrix =0.507844D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1696659311967 + one-electron energy : -2.4322824942276 + two-electron energy : 0.59277199226761 + energy increment : -0.2882E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.708616D-03 + + weight factors dlin for linear combination of density matrices : + 1.1095264 1.7280972 1.4479992 0.0000000 + accerr= 3.756 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.412 + + norm of differential density matrix : 0.205569635411E-15 + norm of simple difference density : 0.240065669560E-02 + norm of density matrix : 0.673901148568 + RMS of optimized differential CAO density matrix =0.299732D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1696679901216 + one-electron energy : -2.4328615263262 + two-electron energy : 0.59334896544132 + energy increment : -0.2059E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.603663D-04 + + weight factors dlin for linear combination of density matrices : + 1.1095995 1.7292479 1.4511935 0.84961892 -5.1306793 + accerr= 8.357 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.301 + + norm of differential density matrix : 0.489049582795E-15 + norm of simple difference density : 0.204481414463E-03 + norm of density matrix : 0.674022584847 + RMS of optimized differential CAO density matrix =0.805376D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1697085557668 + one-electron energy : -2.4329106520647 + two-electron energy : 0.59335752553458 + energy increment : -0.1478E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/mos new file mode 100644 index 0000000..5bf5fb6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-839241-57596/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/control new file mode 100644 index 0000000..9f2da9f --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.70681456796201E-05 +$last SCF energy change = -1.1693314 +$charge from dscf + 0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/custodian.json b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/dscf.err b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/dscf.out b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/dscf.out new file mode 100644 index 0000000..a2e7412 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:19:57.889 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1316928614064 -2.3712699711 0.52447277059 0.000D+00 0.833D-09 + Exc = -0.608973085410 N = 1.9999417041 + max. resid. norm for Fia-block= 1.289D-01 for orbital 1a + max. resid. fock norm = 2.165D-01 for orbital 2a + Delta Eig. = 41.5521251148 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1630817196136 -2.4537726002 0.57558654153 0.183D+00 0.499D-09 + Exc = -0.662984557813 N = 1.9999059585 + Norm of current diis error: 0.12340 + max. resid. norm for Fia-block= 4.497D-02 for orbital 1a + max. resid. fock norm = 4.497D-02 for orbital 1a + Delta Eig. = 9.1513509742 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1689485987019 -2.4869004345 0.60284749672 0.192D-01 0.384D-09 + Exc = -0.691887404044 N = 1.9998911468 + Norm of current diis error: 0.28891E-01 + max. resid. norm for Fia-block= 1.007D-02 for orbital 1a + max. resid. fock norm = 1.007D-02 for orbital 1a + Delta Eig. = 1.9335736432 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1692919082078 -2.4949464116 0.61055016433 0.141D-14 0.346D-09 + Exc = -0.700079767547 N = 1.9998874734 + Norm of current diis error: 0.24547E-02 + max. resid. norm for Fia-block= 8.502D-04 for orbital 1a + max. resid. fock norm = 8.502D-04 for orbital 1a + Delta Eig. = 0.1626575837 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1692944001190 -2.4956045517 0.61120581247 0.166D-14 0.327D-09 + Exc = -0.700777753645 N = 1.9998871711 + Norm of current diis error: 0.20929E-03 + max. resid. norm for Fia-block= 7.287D-05 for orbital 1a + max. resid. fock norm = 7.287D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0141900082 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1693314341945 -2.4956608035 0.61122503026 0.149D-15 0.313D-09 + Exc = -0.700874639574 N = 2.0000004981 + max. resid. norm for Fia-block= 7.068D-06 for orbital 1a + max. resid. fock norm = 7.068D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16933143419 | + ------------------------------------------ + : kinetic energy = 1.10518695141 : + : potential energy = -2.27451838560 : + : virial theorem = 1.94514430989 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.38352 0.05907 0.31360 0.73879 + eV -10.4362 1.6075 8.5337 20.1038 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.463419 -1.463419 + yy 0.000000 -1.463419 -1.463419 + zz 0.977758 -2.121861 -1.144104 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.356981 + anisotropy= 0.319315 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38351961 H = -10.43611 eV + LUMO : 0.05907256 H = +1.60745 eV + HOMO-LUMO gap: 0.44259218 H = +12.04355 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 15:19:57.909 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/energy b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/energy new file mode 100644 index 0000000..f7b20f4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169331434195 1.105186951409 -2.274518385604 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/mos new file mode 100644 index 0000000..ecbc4e0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1693314342 a.u. +# + 1 a eigenvalue=-.38351961188457D+00 nsaos=4 +0.42127260986704D+000.16262118500688D+000.42127260986704D+000.16262118500688D+00 + 2 a eigenvalue=0.59072563631028D-01 nsaos=4 +0.27286667621178D+000.17714547644332D+01-.27286667621178D+00-.17714547644332D+01 + 3 a eigenvalue=0.31360403375723D+00 nsaos=4 +-.70416122828053D+000.73065735255738D+00-.70416122828053D+000.73065735255738D+00 + 4 a eigenvalue=0.73879451464031D+00 nsaos=4 +0.12560810882780D+01-.17807071281744D+01-.12560810882780D+010.17807071281744D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/statistics b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/statistics new file mode 100644 index 0000000..949aee4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-878917-87064/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 15:19:57 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.539384311083 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1316928614064 + one-electron energy : -2.3712699710513 + two-electron energy : 0.52447277058682 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.539880D-01 + + weight factors dlin for linear combination of density matrices : + 1.0674170 + accerr= 2.139 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.599 + + norm of differential density matrix : 0.182655409918 + norm of simple difference density : 0.186239935446 + norm of density matrix : 0.604027076685 + RMS of optimized differential CAO density matrix =0.267929D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1630817196136 + one-electron energy : -2.4537726002024 + two-electron energy : 0.57558654153073 + energy increment : -0.3139E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.304076D-01 + + weight factors dlin for linear combination of density matrices : + 1.1042733 1.5463513 + accerr= 3.078 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.461 + + norm of differential density matrix : 0.191707755117E-01 + norm of simple difference density : 0.103545015512 + norm of density matrix : 0.659482790618 + RMS of optimized differential CAO density matrix =0.312222D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1689485987019 + one-electron energy : -2.4869004344830 + two-electron energy : 0.60284749672300 + energy increment : -0.5867E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.894009D-02 + + weight factors dlin for linear combination of density matrices : + 1.1148479 1.7030660 1.4087345 + accerr= 3.706 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.415 + + norm of differential density matrix : 0.140549634415E-14 + norm of simple difference density : 0.302210186056E-01 + norm of density matrix : 0.677566281346 + RMS of optimized differential CAO density matrix =0.189569D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1692919082078 + one-electron energy : -2.4949464115994 + two-electron energy : 0.61055016433345 + energy increment : -0.3433E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.769291D-03 + + weight factors dlin for linear combination of density matrices : + 1.1157518 1.7164606 1.4461440 1.5057760 + accerr= 4.138 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.393 + + norm of differential density matrix : 0.165733261665E-14 + norm of simple difference density : 0.259574573913E-02 + norm of density matrix : 0.679153914249 + RMS of optimized differential CAO density matrix =0.270939D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1692944001190 + one-electron energy : -2.4956045516507 + two-electron energy : 0.61120581247356 + energy increment : -0.2492E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.660435D-04 + + weight factors dlin for linear combination of density matrices : + 1.1158294 1.7176098 1.4493718 2.0130497 0.82060969 + accerr= 4.553 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.376 + + norm of differential density matrix : 0.148574779601E-15 + norm of simple difference density : 0.222809238010E-03 + norm of density matrix : 0.679290435603 + RMS of optimized differential CAO density matrix =0.242956D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1693314341945 + one-electron energy : -2.4956608035160 + two-electron energy : 0.61122503026332 + energy increment : -0.1814E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/mos new file mode 100644 index 0000000..848efc0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-911583-89269/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.65233467053478D+00 nsaos=4 +0.31159763857761D+000.26564927908817D+000.31159763857761D+000.26564927908817D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/control new file mode 100644 index 0000000..faae505 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.78701769040193E-05 +$last SCF energy change = -1.1651852 +$charge from dscf + -0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/custodian.json b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/dscf.err b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/dscf.out b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/dscf.out new file mode 100644 index 0000000..70a6b36 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:19:57.961 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.65195551 h 1.000 0 + 0.00000000 0.00000000 0.65195551 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.766923494062 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1195526245695 -2.4178169240 0.53134080536 0.000D+00 0.833D-09 + Exc = -0.614198030179 N = 1.9999896996 + max. resid. norm for Fia-block= 1.425D-01 for orbital 1a + max. resid. fock norm = 2.382D-01 for orbital 2a + Delta Eig. = 41.3451552159 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1577973981851 -2.5145498826 0.58982899036 0.198D+00 0.498D-09 + Exc = -0.674888071807 N = 1.9999501907 + Norm of current diis error: 0.13779 + max. resid. norm for Fia-block= 4.883D-02 for orbital 1a + max. resid. fock norm = 4.883D-02 for orbital 1a + Delta Eig. = 9.0308505161 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1647520991092 -2.5521242778 0.62044868460 0.222D-01 0.385D-09 + Exc = -0.706706323447 N = 1.9999334698 + Norm of current diis error: 0.32250E-01 + max. resid. norm for Fia-block= 1.095D-02 for orbital 1a + max. resid. fock norm = 1.095D-02 for orbital 1a + Delta Eig. = 1.8974335967 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1651596604048 -2.5611710400 0.62908788551 0.316D-14 0.346D-09 + Exc = -0.715707491463 N = 1.9999292150 + Norm of current diis error: 0.27679E-02 + max. resid. norm for Fia-block= 9.343D-04 for orbital 1a + max. resid. fock norm = 9.343D-04 for orbital 1a + Delta Eig. = 0.1585383282 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1651626812484 -2.5619168872 0.62983071190 0.736D-15 0.339D-09 + Exc = -0.716482097206 N = 1.9999288586 + Norm of current diis error: 0.23799E-03 + max. resid. norm for Fia-block= 8.081D-05 for orbital 1a + max. resid. fock norm = 8.081D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0137774704 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1651852223888 -2.5619812039 0.62987248743 0.996D-16 0.333D-09 + Exc = -0.716571666082 N = 2.0000003398 + max. resid. norm for Fia-block= 7.870D-06 for orbital 1a + max. resid. fock norm = 7.870D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16518522239 | + ------------------------------------------ + : kinetic energy = 1.14747212095 : + : potential energy = -2.31265734334 : + : virial theorem = 1.98479803803 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.39245 0.07260 0.30501 0.78874 + eV -10.6791 1.9756 8.2998 21.4628 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.409666 -1.409666 + yy 0.000000 -1.409666 -1.409666 + zz 0.850092 -1.975015 -1.124923 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.314752 + anisotropy= 0.284743 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.39244594 H = -10.67900 eV + LUMO : 0.07260300 H = +1.97563 eV + HOMO-LUMO gap: 0.46504893 H = +12.65463 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 15:19:57.981 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/energy b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/energy new file mode 100644 index 0000000..e206d77 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.165185222389 1.147472120946 -2.312657343335 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/mos new file mode 100644 index 0000000..7884ea8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1651852224 a.u. +# + 1 a eigenvalue=-.39244593790002D+00 nsaos=4 +0.42662583047434D+000.15125872169283D+000.42662583047434D+000.15125872169283D+00 + 2 a eigenvalue=0.72602997088496D-01 nsaos=4 +0.25743608824515D+000.19371573328988D+01-.25743608824515D+00-.19371573328988D+01 + 3 a eigenvalue=0.30500799780881D+00 nsaos=4 +-.68343757837980D+000.72606009528888D+00-.68343757837979D+000.72606009528888D+00 + 4 a eigenvalue=0.78873808559633D+00 nsaos=4 +0.13192631431294D+01-.18379417541693D+01-.13192631431295D+010.18379417541693D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/statistics b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/statistics new file mode 100644 index 0000000..a16aa5f --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-950469-37327/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 15:19:57 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.531520992143 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1195526245695 + one-electron energy : -2.4178169239897 + two-electron energy : 0.53134080535786 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.584593D-01 + + weight factors dlin for linear combination of density matrices : + 1.0714368 + accerr= 2.148 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.597 + + norm of differential density matrix : 0.197864208022 + norm of simple difference density : 0.201474507375 + norm of density matrix : 0.602885068667 + RMS of optimized differential CAO density matrix =0.290587D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1577973981851 + one-electron energy : -2.5145498826096 + two-electron energy : 0.58982899036218 + energy increment : -0.3824E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.325509D-01 + + weight factors dlin for linear combination of density matrices : + 1.1097202 1.5372865 + accerr= 3.074 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.462 + + norm of differential density matrix : 0.221598818593E-01 + norm of simple difference density : 0.110484767829 + norm of density matrix : 0.664020771236 + RMS of optimized differential CAO density matrix =0.360551D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1647520991092 + one-electron energy : -2.5521242777674 + two-electron energy : 0.62044868459592 + energy increment : -0.6955E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.960716D-02 + + weight factors dlin for linear combination of density matrices : + 1.1206923 1.6914411 1.4073275 + accerr= 3.698 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.416 + + norm of differential density matrix : 0.315876548553E-14 + norm of simple difference density : 0.323394317257E-01 + norm of density matrix : 0.683962649439 + RMS of optimized differential CAO density matrix =0.523192D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1651596604048 + one-electron energy : -2.5611710399726 + two-electron energy : 0.62908788550546 + energy increment : -0.4076E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.836317D-03 + + weight factors dlin for linear combination of density matrices : + 1.1216399 1.7047577 1.4449904 0.83475006 + accerr= 3.860 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.407 + + norm of differential density matrix : 0.735501776742E-15 + norm of simple difference density : 0.280941382634E-02 + norm of density matrix : 0.685732121279 + RMS of optimized differential CAO density matrix =0.952764D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1651626812484 + one-electron energy : -2.5619168872065 + two-electron energy : 0.62983071189570 + energy increment : -0.3021E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.724654D-04 + + weight factors dlin for linear combination of density matrices : + 1.1217220 1.7059108 1.4482701 1.1185226 0.48114580 + accerr= 3.997 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.399 + + norm of differential density matrix : 0.996466833081E-16 + norm of simple difference density : 0.243387619368E-03 + norm of density matrix : 0.685885683975 + RMS of optimized differential CAO density matrix =0.154160D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1651852223888 + one-electron energy : -2.5619812038766 + two-electron energy : 0.62987248742546 + energy increment : -0.2237E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/mos new file mode 100644 index 0000000..da94b44 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-57-983612-88108/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.65510421008642D+00 nsaos=4 +0.30939327223786D+000.26376996982359D+000.30939327223786D+000.26376996982359D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/control new file mode 100644 index 0000000..fc39f4b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.87916607109662E-05 +$last SCF energy change = -1.1558870 +$charge from dscf + -0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/custodian.json b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/dscf.err b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/dscf.out b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/dscf.out new file mode 100644 index 0000000..b9fa414 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:19:58.036 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.60471236 h 1.000 0 + 0.00000000 0.00000000 0.60471236 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.826839392036 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1008317429735 -2.4656355320 0.53796439703 0.000D+00 0.833D-09 + Exc = -0.619446271643 N = 2.0000312232 + max. resid. norm for Fia-block= 1.571D-01 for orbital 1a + max. resid. fock norm = 2.605D-01 for orbital 2a + Delta Eig. = 41.1467865149 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1471917687876 -2.5785858713 0.60455471051 0.214D+00 0.496D-09 + Exc = -0.687461310212 N = 1.9999902090 + Norm of current diis error: 0.15342 + max. resid. norm for Fia-block= 5.292D-02 for orbital 1a + max. resid. fock norm = 5.292D-02 for orbital 1a + Delta Eig. = 8.9096959376 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1553900514069 -2.6209633228 0.63873387936 0.255D-01 0.385D-09 + Exc = -0.722354236187 N = 1.9999721975 + Norm of current diis error: 0.35942E-01 + max. resid. norm for Fia-block= 1.190D-02 for orbital 1a + max. resid. fock norm = 1.190D-02 for orbital 1a + Delta Eig. = 1.8613404676 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1558724654776 -2.6310832234 0.64837136587 0.169D-14 0.347D-09 + Exc = -0.732214487284 N = 1.9999674564 + Norm of current diis error: 0.31229E-02 + max. resid. norm for Fia-block= 1.029D-03 for orbital 1a + max. resid. fock norm = 1.029D-03 for orbital 1a + Delta Eig. = 0.1546254825 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1558761333284 -2.6319257845 0.64921025913 0.117D-15 0.340D-09 + Exc = -0.733073427605 N = 1.9999670506 + Norm of current diis error: 0.27111E-03 + max. resid. norm for Fia-block= 8.993D-05 for orbital 1a + max. resid. fock norm = 8.993D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0134019485 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7418 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1558870159326 -2.6319991761 0.64927276809 0.227D-15 0.259D-09 + Exc = -0.733159404943 N = 2.0000004840 + max. resid. norm for Fia-block= 8.792D-06 for orbital 1a + max. resid. fock norm = 8.792D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.15588701593 | + ------------------------------------------ + : kinetic energy = 1.19408796308 : + : potential energy = -2.34997497901 : + : virial theorem = 2.03304903214 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.40214 0.08583 0.29689 0.84559 + eV -10.9429 2.3356 8.0788 23.0098 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.355144 -1.355144 + yy 0.000000 -1.355144 -1.355144 + zz 0.731354 -1.835227 -1.103873 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.271387 + anisotropy= 0.251271 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.40214206 H = -10.94285 eV + LUMO : 0.08583053 H = +2.33557 eV + HOMO-LUMO gap: 0.48797258 H = +13.27842 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 15:19:58.055 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/energy b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/energy new file mode 100644 index 0000000..05114b5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.155887015933 1.194087963077 -2.349974979009 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/mos new file mode 100644 index 0000000..e4d967d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1558870159 a.u. +# + 1 a eigenvalue=-.40214205752830D+00 nsaos=4 +0.43222652539276D+000.13945871399430D+000.43222652539276D+000.13945871399429D+00 + 2 a eigenvalue=0.85830526412889D-01 nsaos=4 +0.24191367825983D+000.21260425790476D+01-.24191367825982D+00-.21260425790476D+01 + 3 a eigenvalue=0.29688632875825D+00 nsaos=4 +-.66264992915170D+000.72157303963019D+00-.66264992915170D+000.72157303963018D+00 + 4 a eigenvalue=0.84558711055499D+00 nsaos=4 +0.13933216738921D+01-.19057375921877D+01-.13933216738921D+010.19057375921877D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/statistics b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/statistics new file mode 100644 index 0000000..81cf868 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-025339-10798/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 15:19:58 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.524027209014 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1008317429735 + one-electron energy : -2.4656355320383 + two-electron energy : 0.53796439702883 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.631531D-01 + + weight factors dlin for linear combination of density matrices : + 1.0753240 + accerr= 2.156 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.595 + + norm of differential density matrix : 0.213802207024 + norm of simple difference density : 0.217415293708 + norm of density matrix : 0.602696078284 + RMS of optimized differential CAO density matrix =0.314407D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1471917687876 + one-electron energy : -2.5785858713335 + two-electron energy : 0.60455471050990 + energy increment : -0.4636E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.347636D-01 + + weight factors dlin for linear combination of density matrices : + 1.1148331 1.5280441 + accerr= 3.070 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.462 + + norm of differential density matrix : 0.254579086514E-01 + norm of simple difference density : 0.117569059492 + norm of density matrix : 0.669830942038 + RMS of optimized differential CAO density matrix =0.413767D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1553900514069 + one-electron energy : -2.6209633228060 + two-electron energy : 0.63873387936319 + energy increment : -0.8198E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.103154D-01 + + weight factors dlin for linear combination of density matrices : + 1.1261543 1.6797750 1.4064891 + accerr= 3.690 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.416 + + norm of differential density matrix : 0.168960884339E-14 + norm of simple difference density : 0.345639133066E-01 + norm of density matrix : 0.691753733144 + RMS of optimized differential CAO density matrix =0.278711D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1558724654776 + one-electron energy : -2.6310832233846 + two-electron energy : 0.64837136587109 + energy increment : -0.4824E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.910599D-03 + + weight factors dlin for linear combination of density matrices : + 1.1271443 1.6930528 1.4445524 0.75565210 + accerr= 3.830 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.408 + + norm of differential density matrix : 0.116927219424E-15 + norm of simple difference density : 0.304419132078E-02 + norm of density matrix : 0.693724221130 + RMS of optimized differential CAO density matrix =0.152301D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1558761333284 + one-electron energy : -2.6319257844930 + two-electron energy : 0.64921025912866 + energy increment : -0.3668E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.797351D-04 + + weight factors dlin for linear combination of density matrices : + 1.1272309 1.6942146 1.4479018 0.59959352 4.7474960 + accerr= 7.551 crierr= 126.116 ilam= 0 grange= 0.0 chatol= 0.311 + + norm of differential density matrix : 0.226822126302E-15 + norm of simple difference density : 0.266506620523E-03 + norm of density matrix : 0.693897022227 + RMS of optimized differential CAO density matrix =0.310241D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1558870159326 + one-electron energy : -2.6319991760632 + two-electron energy : 0.64927276809466 + energy increment : -0.2769E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/control new file mode 100644 index 0000000..71e11fe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/mos new file mode 100644 index 0000000..eb8ee36 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-057548-56987/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.65772704748013D+00 nsaos=4 +0.30729109237270D+000.26197777855975D+000.30729109237270D+000.26197777855975D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/basis b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/control b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/control new file mode 100644 index 0000000..f282ee6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.98434336427214E-05 +$last SCF energy change = -1.1395060 +$charge from dscf + 0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/coord b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/custodian.json b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/custodian.json new file mode 100644 index 0000000..63f115a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.3.0a2", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/dscf.err b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/dscf.out b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/dscf.out new file mode 100644 index 0000000..91dbf43 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:19:58.106 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.55746921 h 1.000 0 + 0.00000000 0.00000000 0.55746921 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.896910526954 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.0734001203864 -2.5146167446 0.54430609723 0.000D+00 0.833D-09 + Exc = -0.624685011963 N = 2.0000699956 + max. resid. norm for Fia-block= 1.729D-01 for orbital 1a + max. resid. fock norm = 2.829D-01 for orbital 2a + Delta Eig. = 40.9588827815 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1293192455997 -2.6459745936 0.61974482102 0.231D+00 0.495D-09 + Exc = -0.700702977036 N = 2.0000319531 + Norm of current diis error: 0.17034 + max. resid. norm for Fia-block= 5.726D-02 for orbital 1a + max. resid. fock norm = 5.726D-02 for orbital 1a + Delta Eig. = 8.7879809971 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1389331016974 -2.6935050849 0.65766145620 0.291D-01 0.385D-09 + Exc = -0.738817230525 N = 2.0000141604 + Norm of current diis error: 0.39991E-01 + max. resid. norm for Fia-block= 1.293D-02 for orbital 1a + max. resid. fock norm = 1.293D-02 for orbital 1a + Delta Eig. = 1.8255878693 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1395026212002 -2.7047668159 0.66835366775 0.374D-15 0.347D-09 + Exc = -0.749584196486 N = 2.0000092629 + Norm of current diis error: 0.35242E-02 + max. resid. norm for Fia-block= 1.136D-03 for orbital 1a + max. resid. fock norm = 1.136D-03 for orbital 1a + Delta Eig. = 0.1511793551 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1395070792999 -2.7057150801 0.66929747389 0.150D-14 0.229D-09 + Exc = -0.750535256987 N = 2.0000088328 + Norm of current diis error: 0.30914E-03 + max. resid. norm for Fia-block= 1.004D-04 for orbital 1a + max. resid. fock norm = 1.004D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0131085709 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7418 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1395060408311 -2.7057985725 0.66938200473 0.247D-15 0.335D-09 + Exc = -0.750618289190 N = 2.0000001775 + max. resid. norm for Fia-block= 9.843D-06 for orbital 1a + max. resid. fock norm = 9.843D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.13950604083 | + ------------------------------------------ + : kinetic energy = 1.24536811297 : + : potential energy = -2.38487415380 : + : virial theorem = 2.09290172087 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.41270 0.09866 0.28923 0.91005 + eV -11.2303 2.6847 7.8704 24.7639 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.300191 -1.300191 + yy 0.000000 -1.300191 -1.300191 + zz 0.621544 -1.702692 -1.081148 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.227177 + anisotropy= 0.219042 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.41270227 H = -11.23021 eV + LUMO : 0.09866099 H = +2.68470 eV + HOMO-LUMO gap: 0.51136326 H = +13.91491 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-20 15:19:58.126 + diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/energy b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/energy new file mode 100644 index 0000000..408e211 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.139506040831 1.245368112966 -2.384874153797 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/mos b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/mos new file mode 100644 index 0000000..6e4b368 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1395060408 a.u. +# + 1 a eigenvalue=-.41270226948981D+00 nsaos=4 +0.43808104858292D+000.12721396278455D+000.43808104858292D+000.12721396278455D+00 + 2 a eigenvalue=0.98660993806869D-01 nsaos=4 +0.22663787568937D+000.23434934515834D+01-.22663787568937D+00-.23434934515834D+01 + 3 a eigenvalue=0.28923014972454D+00 nsaos=4 +-.64191568727940D+000.71723821256239D+00-.64191568727941D+000.71723821256240D+00 + 4 a eigenvalue=0.91004908720052D+00 nsaos=4 +0.14810807435628D+01-.19877434385525D+01-.14810807435628D+010.19877434385525D+01 +$end diff --git a/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/statistics b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/statistics new file mode 100644 index 0000000..7eba59b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/003_rigid_scan_dscf/job_2021-12-20-14-19-58-095683-58689/statistics @@ -0,0 +1,173 @@ +Mon 20 Dec 15:19:58 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.516930370625 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.0734001203864 + one-electron energy : -2.5146167445681 + two-electron energy : 0.54430609722749 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.680826D-01 + + weight factors dlin for linear combination of density matrices : + 1.0790614 + accerr= 2.164 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.593 + + norm of differential density matrix : 0.230501747019 + norm of simple difference density : 0.234096879459 + norm of density matrix : 0.603549040944 + RMS of optimized differential CAO density matrix =0.339450D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.002 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1293192455997 + one-electron energy : -2.6459745935699 + two-electron energy : 0.61974482101593 + energy increment : -0.5592E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.370547D-01 + + weight factors dlin for linear combination of density matrices : + 1.1195863 1.5187011 + accerr= 3.066 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.462 + + norm of differential density matrix : 0.290835023956E-01 + norm of simple difference density : 0.124818462665 + norm of density matrix : 0.677007812974 + RMS of optimized differential CAO density matrix =0.472139D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1389331016974 + one-electron energy : -2.6935050848560 + two-electron energy : 0.65766145620439 + energy increment : -0.9614E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.110709D-01 + + weight factors dlin for linear combination of density matrices : + 1.1312056 1.6681545 1.4062198 + accerr= 3.682 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.417 + + norm of differential density matrix : 0.374318964709E-15 + norm of simple difference density : 0.369107870220E-01 + norm of density matrix : 0.701042342810 + RMS of optimized differential CAO density matrix =0.590009D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1395026212002 + one-electron energy : -2.7047668159092 + two-electron energy : 0.66835366775475 + energy increment : -0.5695E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.992967D-03 + + weight factors dlin for linear combination of density matrices : + 1.1322363 1.6814282 1.4448187 6.6734578 + accerr= 11.450 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.275 + + norm of differential density matrix : 0.149564407055E-14 + norm of simple difference density : 0.330230559227E-02 + norm of density matrix : 0.703234766077 + RMS of optimized differential CAO density matrix =0.215878D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1395070792999 + one-electron energy : -2.7057150801475 + two-electron energy : 0.66929747389343 + energy increment : -0.4458E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.879330D-04 + + weight factors dlin for linear combination of density matrices : + 1.1323275 1.6826026 1.4482536 -1.1429455 -0.13454265 + accerr= 3.956 crierr= 162.809 ilam= 0 grange= 0.0 chatol= 0.402 + + norm of differential density matrix : 0.246556436158E-15 + norm of simple difference density : 0.292373551694E-03 + norm of density matrix : 0.703429193102 + RMS of optimized differential CAO density matrix =0.360310D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1395060408311 + one-electron energy : -2.7057985725177 + two-electron energy : 0.66938200473243 + energy increment : -0.3437E-07 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/create_and_run_flow.py b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/create_and_run_flow.py new file mode 100644 index 0000000..77f3d0e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/create_and_run_flow.py @@ -0,0 +1,45 @@ +# -*- coding: utf-8 -*- +# Part of turbomole package. + +"""Script to generate data files for scan_maker test "004_relaxed_scan_ridft".""" + +import numpy as np +from jobflow.managers.local import run_locally +from monty.os import cd, makedirs_p +from pymatgen.core.structure import Molecule +from turbomoleio.core.molecule import MoleculeSystem + +from nagare.flows import ScanMaker + +scan_maker = ScanMaker.relaxed_scan( + define_template="ridft", + db_file="fake.yaml", +) + +mlc = Molecule.from_file("h2o.xyz") + +scanning = np.arange(start=-0.15, stop=0.151, step=0.05) +oh1_vector = mlc[1].coords - mlc[0].coords +oh2_vector = mlc[2].coords - mlc[0].coords +oh1_unitvector = oh1_vector / np.linalg.norm(oh1_vector) +oh2_unitvector = oh2_vector / np.linalg.norm(oh2_vector) +oh_dist = np.linalg.norm(oh1_vector) + +scan_values = [] +molecule_systems = [] +for iscan, scan in enumerate(scanning, start=1): + mol = mlc.copy() + mol.translate_sites([1], scan * oh1_unitvector) + mol.translate_sites([2], scan * oh2_unitvector) + molsys = MoleculeSystem(molecule=mol) + molsys.add_distance(0, 1, status="f") + molsys.add_distance(0, 2, status="f") + scan_values.append(oh_dist + scan) + molecule_systems.append(molsys) + + +f = scan_maker.make(molecule_systems, scan_values=scan_values) + +makedirs_p("run") +with cd("run"): + run_locally(f, create_folders=True) diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/h2o.xyz b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/h2o.xyz new file mode 100644 index 0000000..d635dfa --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/h2o.xyz @@ -0,0 +1,5 @@ +3 +Water molecule +O 0.00000 0.00000 0.11779 +H 0.00000 0.75545 -0.47116 +H 0.00000 -0.75545 -0.47116 \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/control new file mode 100644 index 0000000..1871645 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/coord new file mode 100644 index 0000000..8d0b408 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/coord @@ -0,0 +1,34 @@ +$coord + 0.00000000000000 0.00000000000000 0.14404327967365 o + 0.00000000000000 1.65114480052020 -1.14319178587188 h + 0.00000000000000 -1.65114480052020 -1.14319178587188 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 2.09362 + 2 f 1.0000000000000 stre 1 3 val= 2.09362 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 + Values of frozen coordinates + 2.09362204 + 2.09362204 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 2.09362 + 2 k 1.0000000000000 stre 1 3 val= 2.09362 + 3 k 1.0000000000000 bend 3 2 1 val= 104.11993 + 4 f 1.0000000000000 stre 1 2 val= 2.09362 + 5 f 1.0000000000000 stre 1 3 val= 2.09362 + 3 non zero eigenvalues of BmBt + 1 0.639530539 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/mos new file mode 100644 index 0000000..406b39c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-204933-32907/mos @@ -0,0 +1,34 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.20667494273492D+02 nsaos=18 +-.98890093900702D+000.37816263962984D-01-.10955963317352D-01-.45834434811608D-21 +-.82434007750177D-16-.26179020853338D-02-.30861455745488D-21-.46137018874651D-16 +-.97541308557659D-03-.39775077197292D-050.00000000000000D+000.29273458657109D-17 +0.00000000000000D+000.31960174603977D-04-.45717193297880D-02-.27380700916931D-02 +-.45717193297880D-02-.27380700916930D-02 + 2 a eigenvalue=-.12545111564948D+01 nsaos=18 +-.29613245381017D+00-.60392067682817D+00-.40852727960537D+000.10234621465674D-16 +0.18269347037643D-14-.15786626760975D-010.68912231324109D-170.12396816375885D-14 +-.49633192704285D-020.31344087825637D-040.00000000000000D+00-.10408340855861D-16 +0.00000000000000D+00-.25185683857771D-03-.58181872687921D-01-.35017533713285D-01 +-.58181872687923D-01-.35017533713287D-01 + 3 a eigenvalue=-.68061456148199D+00 nsaos=18 +0.46213772292523D-150.14933627489068D-150.69106278356413D-16-.15641929745627D-15 +0.54147072236090D+00-.74143955219904D-14-.10532097201653D-150.36432562852244D+00 +-.50710601615269D-140.39031278209478D-170.00000000000000D+00-.50199039766385D-05 +0.00000000000000D+00-.27755575615629D-160.16455984435845D+000.14074047436136D+00 +-.16455984435845D+00-.14074047436136D+00 + 4 a eigenvalue=-.64075603617792D+00 nsaos=18 +0.34813740544289D-010.93176491137874D-010.63062620200467D-010.39442183901851D-15 +0.69214011278813D-140.64080151276668D+000.26557395503961D-150.46778925224211D-14 +0.43049042266503D+00-.45605048886220D-050.00000000000000D+00-.86736173798840D-17 +0.00000000000000D+000.36644688782995D-04-.67312949034946D-01-.59814014534774D-01 +-.67312949034951D-01-.59814014534778D-01 + 5 a eigenvalue=-.62276862951455D+00 nsaos=18 +0.48476788418484D-160.10296767485047D-150.69462355142089D-160.68525719367273D+00 +0.17421413143210D-15-.17370986932499D-150.46140057456216D+000.11721903015319D-15 +-.11789512007499D-15-.54302693033770D-200.00000000000000D+00-.16151163397156D-20 +0.00000000000000D+000.43633442676113D-19-.27879282897546D-17-.46605956478961D-17 +0.53778065517871D-18-.21127521715447D-17 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/GEO_OPT_CONVERGED b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/GEO_OPT_CONVERGED new file mode 100644 index 0000000..0b2af1e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + + energy change : actual value = -0.2445E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.4083E-05 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 15:36:00 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/ScanMaker/004_relaxed_scan_ridft/run/job_2021-12-20-14-35-59-274402-49680 + +job.start file had been created with details about the job type: + +Mon 20 Dec 15:35:59 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/control new file mode 100644 index 0000000..054faf9 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = 0.24584352E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000014 y -0.00000000000010 z -0.86047461241120 a.u. + | dipole | = 2.1871248383 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.39842067676935E-06 +$subenergy Etot E1 Ej Ex Ec En +-76.32605797081 -120.7490585968 45.70170001673 -8.874643073238 -.3600211648209 7.955964847337 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/converged b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/converged new file mode 100644 index 0000000..0038140 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -76.3260579733 +$convinfo + energy change : actual value = -0.2445E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.4083E-05 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/coord new file mode 100644 index 0000000..3004a03 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 0.00000000000000 0.19091227086498 o + 0.00000000000000 1.59384514492453 -1.16662628146754 h + 0.00000000000000 -1.59384514492453 -1.16662628146754 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 2.09362 + 2 f 1.0000000000000 stre 1 3 val= 2.09362 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 2.09362 + 2 k 1.0000000000000 stre 1 3 val= 2.09362 + 3 k 1.0000000000000 bend 3 2 1 val= 99.15540 + 4 f 1.0000000000000 stre 1 2 val= 2.09362 + 5 f 1.0000000000000 stre 1 3 val= 2.09362 + 3 non zero eigenvalues of BmBt + 1 0.639530539 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/custodian.json b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/custodian.json new file mode 100644 index 0000000..b1138a6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/energy b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/energy new file mode 100644 index 0000000..e5d3388 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.32547834562 75.53431758465 -151.85979593027 + 2 -76.32592978027 75.54018347582 -151.86611325608 + 3 -76.32605772881 75.54551234545 -151.87157007427 + 4 -76.32605797327 75.54534355721 -151.87140153049 + 5 -76.32605797081 75.54534543890 -151.87140340971 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/gradient b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/gradient new file mode 100644 index 0000000..eb8d3b9 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/gradient @@ -0,0 +1,30 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -76.3254783456 |dE/dxyz| = 0.126917 + 0.00000000000000 0.00000000000000 0.14404327967365 o + 0.00000000000000 1.65114480052020 -1.14319178587188 h + 0.00000000000000 -1.65114480052020 -1.14319178587188 h + -.16058816045296D-12 0.48639119747103D-12 0.77117681830528D-01 + -.43114771202982D-13 0.59937964196871D-01 -.38573157189128D-01 + -.13303225190547D-12 -.59937964196686D-01 -.38573157188935D-01 + cycle = 2 SCF energy = -76.3259297803 |dE/dxyz| = 0.129886 + 0.00000000000000 0.00000000000000 0.16899517834718 o + 0.00000000000000 1.62127154782117 -1.15566773520864 h + 0.00000000000000 -1.62127154782117 -1.15566773520864 h + -.22147230496686D-12 -.65762884602252D-12 0.83867841530208D-01 + -.35966103578127D-12 0.56205114937524D-01 -.41944297915224D-01 + 0.00000000000000D+00 -.56205114937816D-01 -.41944297914751D-01 + cycle = 3 SCF energy = -76.3260577288 |dE/dxyz| = 0.132859 + 0.00000000000000 0.00000000000000 0.19155457135833 o + 0.00000000000000 1.59302403434943 -1.16694743171422 h + 0.00000000000000 -1.59302403434943 -1.16694743171422 h + -.64852425338217D-12 -.15149625638518D-12 0.89902514172117D-01 + -.42575287751443D-13 0.52569236421854D-01 -.44955262089597D-01 + -.86055816560493D-13 -.52569236421939D-01 -.44955262089582D-01 + cycle = 4 SCF energy = -76.3260579733 |dE/dxyz| = 0.132768 + 0.00000000000000 0.00000000000000 0.19089882858861 o + 0.00000000000000 1.59386231843175 -1.16661956032936 h + 0.00000000000000 -1.59386231843175 -1.16661956032936 h + -.61684672821010D-12 -.67980658610135D-12 0.89727160594986D-01 + 0.30279266253388D-12 0.52678990510672D-01 -.44867806306429D-01 + 0.21915104602796D-12 -.52678990510861D-01 -.44867806306260D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/hessapprox b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/hessapprox new file mode 100644 index 0000000..83a8a85 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.161374805808D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/job.last b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/job.last new file mode 100644 index 0000000..4d6f1ea --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/job.last @@ -0,0 +1,776 @@ + +OPTIMIZATION CYCLE 4 +Mon 20 Dec 15:36:00 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:00.111 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 4.776656448 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 55 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 7.95596146783 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 1.073360736454785E-010 + W A R N I N G + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Overall gridpoints after grid construction = 13766 + + Integrated ground state density : 9.999995871629256 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.6168467D-12 0.3027927D-12 0.2191510D-12 +dE/dy -0.6798066D-12 0.5267899D-01 -0.5267899D-01 +dE/dz 0.8972716D-01 -0.4486781D-01 -0.4486781D-01 + + resulting FORCE (fx,fy,fz) = (-.949D-13,-.869D-12,-.845D-05) + resulting MOMENT (mx,my,mz) = (-.361D-12,-.727D-12,-.133D-12) + + + exx = 0.000000 eyy = 0.167926 ezz = 0.121816 + eyz = -0.000000 exz = -0.000000 exy = 0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.89727161E-01 (atom 1 o ) + gradient norm : 0.13276805 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 15:36:00.143 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:00.167 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.19089883 o 8.000 0 + 0.00000000 1.59386232 -1.16661956 h 1.000 0 + 0.00000000 -1.59386232 -1.16661956 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.03899075 + center of nuclear charge: 0.00000000 0.00000000 -0.08060485 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of 6.919496565850089E-002 + and value of 2.09362204477481 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of 6.919496565803737E-002 + and value of 2.09362204477481 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.19089882858861 + 2 h 0.00000000000000 1.59386231843175 -1.16661956032936 + 3 h 0.00000000000000 -1.59386231843175 -1.16661956032936 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o -0.00000000000062 -0.00000000000068 0.08972716059499 + 2 h 0.00000000000030 0.05267899051067 -0.04486780630643 + 3 h 0.00000000000022 -0.05267899051086 -0.04486780630626 + ************************************************************************* + + norm of actual CARTESIAN gradient: 1.32768E-01 + norm of actual INTERNAL gradient: 4.08300E-06 + + ENERGY = -76.3260579733 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + Number of structures for GDIIS interpolation: 2 + GDIIS step: 0.000025 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 2.530133E-05 + Iteration 2 residual norm 2.369244E-10 + Transformation converged + Residual norm: 2.369244E-10 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000002 0.0000010 + RMS of displacement yes 0.0000146 0.0005000 + RMS of gradient yes 0.0000024 0.0005000 + MAX displacement yes 0.0000253 0.0010000 + MAX gradient yes 0.0000041 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 15:36:00.173 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:00.192 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.19091227 o 8.000 0 + 0.00000000 1.59384514 -1.16662628 h 1.000 0 + 0.00000000 -1.59384514 -1.16662628 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.03900194 + center of nuclear charge: 0.00000000 0.00000000 -0.08059544 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 7.95596484734 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 55 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 3536 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -76.326089136041 -120.74906138 36.467007398 0.000D+00 0.175D-09 + Exc = -9.23469553030 Coul = 45.7017029284 + N = 9.9991022685 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.873D-06 for orbital 4a + max. resid. fock norm = 7.569D-06 for orbital 14a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.326089136052 -120.74906736 36.467013372 0.609D-05 0.111D-09 + Exc = -9.23469650545 Coul = 45.7017098774 + N = 9.9991022695 + current damping = 0.300 + + Norm of current diis error: 0.17710E-05 + max. resid. norm for Fia-block= 4.638D-07 for orbital 4a + max. resid. fock norm = 1.747D-06 for orbital 14a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 13766 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.326057970812 -120.74905860 36.467035779 0.181D-05 0.903D-10 + Exc = -9.23466423806 Coul = 45.7017000167 + N = 9.9999958706 + current damping = 0.350 + + Norm of current diis error: 0.20768E-05 + max. resid. norm for Fia-block= 1.751D-07 for orbital 3a + max. resid. fock norm = 3.984D-07 for orbital 14a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.32605797081 | + ------------------------------------------ + : kinetic energy = 75.54534543890 : + : potential energy = -151.87140340971 : + : virial theorem = 1.98977135001 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -18.78108 -0.85380 -0.42003 -0.31774 -0.22667 + eV -511.0633 -23.2334 -11.4297 -8.6461 -6.1682 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H -0.01401 0.05259 0.45068 0.50485 0.86066 + eV -0.3813 1.4310 12.2636 13.7378 23.4200 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -0.805954 -0.054520 -0.860475 + + | dipole moment | = 0.8605 a.u. = 2.1871 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.486154 -5.486154 + yy 5.080685 -8.372158 -3.291474 + zz 3.013614 -7.271390 -4.257776 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.345135 + anisotropy= 1.905161 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.22667394 H = -6.16812 eV + LUMO : -0.01401278 H = -0.38131 eV + HOMO-LUMO gap: 0.21266116 H = +5.78681 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 15:36:00.229 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.2445E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.4083E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/job.start b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/job.start new file mode 100644 index 0000000..070197c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 15:35:59 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/jobex.out b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/mos new file mode 100644 index 0000000..15800b1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/mos @@ -0,0 +1,114 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -76.3260579708 a.u. +# + 1 a eigenvalue=-.18781081098389D+02 nsaos=18 +0.98902869560027D+00-.38821087068661D-010.19562592922980D-010.17061766106198D-16 +0.00000000000000D+000.18556908224985D-02-.49556750470842D-16-.27755575615629D-16 +-.30686709773240D-020.35527630198706D-040.28631285683947D-16-.33306690738755D-15 +0.82688545988376D-16-.13197571345026D-03-.91796200669922D-03-.30537661667159D-02 +-.91796200669886D-03-.30537661667162D-02 + 2 a eigenvalue=-.85380380161799D+00 nsaos=18 +0.28146411201480D+000.56178662262017D+000.38313419936889D+00-.34699462638025D-13 +-.36369181155221D-14-.12156507197288D+000.18533961401755D-150.39888714169158D-13 +-.55082371941460D-010.70783913557261D-020.80006678531283D-15-.60291120256400D-14 +0.63602750557805D-16-.12828129509947D-010.14686297874090D+00-.61911428200323D-04 +0.14686297874100D+00-.61911428228713D-04 + 3 a eigenvalue=-.42003139402692D+00 nsaos=18 +0.52570533582107D-150.49483408348695D-13-.14995470431194D-12-.19638455323259D-13 +0.49821631450729D+00-.24329299498357D-13-.41149110390190D-140.26873266404831D+00 +0.91572992876939D-13-.40428668354900D-140.36455555765085D-15-.28090074695311D-01 +0.69177502295051D-150.11276967436939D-130.30223746581348D+000.11155117087273D+00 +-.30223746581319D+00-.11155117087275D+00 + 4 a eigenvalue=-.31773557616970D+00 nsaos=18 +0.11517987535281D+000.23145549480311D+000.32545869620617D+000.99459503133392D-13 +0.17940046385074D-130.52160620488195D+000.58089709258080D-13-.50084028390841D-13 +0.35244168496353D+00-.20081899863088D-01-.36221026178396D-140.44925735093749D-14 +0.45796699765788D-150.57774845535528D-03-.21240318043369D+00-.90710912286845D-01 +-.21240318043385D+00-.90710912286818D-01 + 5 a eigenvalue=-.22667394037491D+00 nsaos=18 +-.86736173798840D-160.40079051188968D-13-.11735057370288D-120.64149707719848D+00 +0.14162356149741D-13-.95118357634760D-130.50962766467253D+00-.13579094662097D-13 +0.23037127760972D-130.14432899320127D-14-.20896523493841D-010.12377232214934D-14 +0.55511151231258D-160.39274139496115D-140.14871437414854D-12-.33917313402299D-13 +0.93230978492898D-13-.97560848288936D-14 + 6 a eigenvalue=-.14012783290850D-01 nsaos=18 +-.10354774005616D+00-.19434142411120D+00-.74316426250526D+000.12434497875802D-13 +-.25423081057031D-130.35126591679688D+000.23037127760972D-140.33448565845744D-13 +0.40031720965744D+00-.11348944494093D-01-.69388939039072D-17-.32059072121029D-14 +-.20816681711722D-16-.16473201188590D-030.21153463791922D+000.67961559791545D+00 +0.21153463791930D+000.67961559791546D+00 + 7 a eigenvalue=0.52586506007587D-01 nsaos=18 +-.90575615343452D-14-.56880698557646D-130.10105373877360D-120.19663078845734D-14 +0.45832800367981D+000.37026229944902D-13-.33519864642438D-150.58936693741289D+00 +-.42542576933456D-130.18467460542465D-140.14023885450560D-15-.17036439366981D-02 +-.58638942206849D-15-.70385261029394D-14-.25034440627294D+00-.94795241527700D+00 +0.25034440627287D+000.94795241527694D+00 + 8 a eigenvalue=0.45067706875459D+00 nsaos=18 +-.48381494727088D-13-.28901571161971D-120.45395205100896D-12-.19155535900710D-13 +0.23872443213264D+000.15792485644037D-120.43144283061114D-130.19375849450875D+00 +-.21771056740149D-120.77530161759534D-140.65881693818289D-150.66798579937233D-01 +-.27093356401722D-14-.23217906181084D-13-.93386154151248D+000.10721371472068D+01 +0.93386154151230D+00-.10721371472070D+01 + 9 a eigenvalue=0.50484977666256D+00 nsaos=18 +-.82973586880317D-01-.30136776392378D+000.30285851024016D+000.16010803793876D-12 +-.20199762888830D-120.37816779805323D+00-.23987756225807D-120.20412956209229D-12 +0.11912314886979D+000.90239380229517D-030.23037127760972D-14-.19777889525614D-13 +-.32959746043559D-15-.48857130632028D-010.95499263875818D+00-.72518924675438D+00 +0.95499263875822D+00-.72518924675410D+00 + 10 a eigenvalue=0.86066099712031D+00 nsaos=18 +0.16025722415769D-120.70335490903739D-12-.39612757518626D-12-.96196458893078D+00 +-.10788175432433D-120.13656367703341D-110.10379694472090D+010.14866692197979D-12 +-.16913900835469D-11-.66543992538470D-140.29543915859504D-02-.26526910981372D-14 +-.15005358067199D-140.15967262234629D-13-.30401722805884D-12-.15577816814272D-12 +-.30647359650082D-120.22551405187698D-13 + 11 a eigenvalue=0.87573145548558D+00 nsaos=18 +0.20286734750438D+000.10208724730954D+01-.10446979171374D+010.13727352587978D-11 +0.60416272367549D-130.74013004838769D+00-.14675483051008D-11-.10034541678055D-12 +-.85317338757693D+00-.49265247246352D-02-.51557065908203D-14-.30815773172812D-14 +0.13530843112619D-150.14056773716440D-01-.15765817694966D+000.16176466294649D+00 +-.15765817694974D+000.16176466294646D+00 + 12 a eigenvalue=0.10109087062251D+01 nsaos=18 +0.70455613112787D-130.39103056763716D-12-.52183192034454D-120.10406143048358D-12 +-.94744069575616D+00-.98430435176566D-13-.10150547666502D-120.15023833680639D+01 +0.13743367314200D-12-.27528947152943D-160.17817929365895D-150.62374107576490D-01 +-.65755781825257D-150.52470485522301D-15-.23399277010737D+00-.52408491884154D+00 +0.23399277010726D+000.52408491884188D+00 + 13 a eigenvalue=0.11309020071420D+01 nsaos=18 +0.24742676102534D+000.15564188056205D+01-.23584544658858D+01-.44583889531602D-12 +0.19976181061381D-12-.52575458959709D+000.42113838458202D-12-.23128983041915D-12 +0.11630841078508D+010.13078918932578D-010.55649929109336D-140.13757147638142D-13 +-.14988010832440D-14-.91140652251727D-010.60301533406906D+000.35334971993645D+00 +0.60301533406936D+000.35334971993597D+00 + 14 a eigenvalue=0.24968537099746D+01 nsaos=18 +0.41134320561693D-020.32428662745254D-01-.60431036719649D-01-.57189496194265D-14 +0.13518133452408D-150.82920120007665D-020.41097767550236D-14-.11474410598382D-14 +0.48312667198176D-010.94617753327021D+00-.13239409568655D-13-.17232662168466D-14 +0.11601830607333D-120.32258145380793D+000.43276991493097D-01-.17287833495466D-02 +0.43276991493101D-01-.17287833495503D-02 + 15 a eigenvalue=0.25230316652620D+01 nsaos=18 +-.20397908622599D-15-.21811572730249D-140.46351269177014D-14-.18604909279851D-14 +0.85098793704973D-15-.19283823127735D-140.17659484985444D-14-.86425761057965D-15 +-.42426457312617D-14-.10972562376928D-12-.32751579226442D-140.88588070873926D-14 +0.10000000000000D+01-.38448736382202D-13-.27837432879652D-140.20418576226512D-15 +-.54508535272252D-140.64572032074627D-15 + 16 a eigenvalue=0.25419929985334D+01 nsaos=18 +-.38940137464354D-15-.26520127240082D-140.44045171156137D-140.16250698210104D-01 +-.39952881334404D-150.17383826583089D-140.75845675118566D-020.88935066932724D-15 +-.28774725657765D-140.10725903672182D-130.99977727863571D+00-.52937746114979D-14 +0.28870542480699D-140.74976917036063D-14-.37800708743707D-140.14159680372661D-15 +-.14977710911801D-14-.20232567791295D-15 + 17 a eigenvalue=0.27225287937016D+01 nsaos=18 +0.29837625096621D-010.24783666103700D+00-.47430929358705D+00-.39424223569973D-13 +0.20122549427378D-13-.80650077802802D-010.28394626398948D-13-.39563139287585D-13 +0.33305347276737D+00-.32789941182496D+00-.18661287792821D-140.10130475932904D-12 +0.57006148545409D-150.96811099576436D+000.38817005234710D+00-.41036897570370D-01 +0.38817005234711D+00-.41036897570412D-01 + 18 a eigenvalue=0.28141651359394D+01 nsaos=18 +-.72164496600635D-14-.48749199121900D-130.75743231131575D-13-.85747660045922D-14 +0.94668371604578D-010.17268304841611D-130.52257175229473D-14-.37351973365844D+00 +-.39905145160501D-130.32442920420463D-130.50645483987809D-140.10517727517840D+01 +-.82700126089062D-14-.90738140200337D-130.43781700925859D+00-.13072253238265D+00 +-.43781700925861D+000.13072253238262D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/statistics b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/statistics new file mode 100644 index 0000000..4999f17 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 15:36:00 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 3.00568486044 + total energy : -76.326089136041 + one-electron energy : -120.74906138147 + two-electron energy : 36.467007398092 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000003 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.608878957726E-05 + norm of simple difference density : 0.614101422409E-05 + norm of density matrix : 3.00568565878 + total energy : -76.326089136052 + one-electron energy : -120.74906735531 + two-electron energy : 36.467013371919 + energy increment : -0.1120E-10 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000002 1.2285227 + accerr= 2.607 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.515 + + norm of difference density matrix : 0.181245096130E-05 + norm of simple difference density : 0.228679440703E-05 + norm of density matrix : 3.00568559605 + total energy : -76.326057970812 + one-electron energy : -120.74905859681 + two-electron energy : 36.467035778666 + energy increment : -0.1421E-13 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/time.stat b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/time.stat new file mode 100644 index 0000000..e28c317 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-35-59-274402-49680/time.stat @@ -0,0 +1,95 @@ +scf_energy + ridft ended normally + +real 0m0.070s +user 0m0.048s +sys 0m0.020s + +gradient + rdgrad ended normally + +real 0m0.036s +user 0m0.026s +sys 0m0.010s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.012s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.063s +user 0m0.047s +sys 0m0.014s + + +gradient + rdgrad ended normally + +real 0m0.037s +user 0m0.030s +sys 0m0.007s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.231s +user 0m0.066s +sys 0m0.040s + + +gradient + rdgrad ended normally + +real 0m0.054s +user 0m0.039s +sys 0m0.014s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.051s +user 0m0.036s +sys 0m0.014s + + +gradient + rdgrad ended normally + +real 0m0.041s +user 0m0.034s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.046s +user 0m0.033s +sys 0m0.011s + + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/control new file mode 100644 index 0000000..1871645 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/coord new file mode 100644 index 0000000..7578187 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/coord @@ -0,0 +1,34 @@ +$coord + 0.00000000000000 0.00000000000000 0.13754252779823 o + 0.00000000000000 1.57662773396298 -1.09159891626491 h + 0.00000000000000 -1.57662773396298 -1.09159891626491 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.99914 + 2 f 1.0000000000000 stre 1 3 val= 1.99914 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 + Values of frozen coordinates + 1.99913574 + 1.99913574 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.99914 + 2 k 1.0000000000000 stre 1 3 val= 1.99914 + 3 k 1.0000000000000 bend 3 2 1 val= 104.11993 + 4 f 1.0000000000000 stre 1 2 val= 1.99914 + 5 f 1.0000000000000 stre 1 3 val= 1.99914 + 3 non zero eigenvalues of BmBt + 1 0.683947886 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/mos new file mode 100644 index 0000000..fa6340b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-253636-85103/mos @@ -0,0 +1,34 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.20667994921711D+02 nsaos=18 +-.98863751880093D+000.38763393594094D-01-.10451578978159D-01-.65929717076543D-20 +-.11163460537070D-16-.30262091213929D-02-.44392105067585D-20-.45134040203463D-16 +-.12757702877429D-02-.25551683023350D-050.00000000000000D+00-.55294310796761D-17 +0.00000000000000D+000.20531355521976D-04-.52384518907562D-02-.32185312392816D-02 +-.52384518907561D-02-.32185312392817D-02 + 2 a eigenvalue=-.12560978097724D+01 nsaos=18 +-.29491462590325D+00-.59902342700497D+00-.40667434188483D+000.14430330652061D-15 +-.12092678322832D-15-.16572752777131D-010.97162976404492D-16-.32095317478018D-16 +-.53966187386337D-020.36133238180095D-040.00000000000000D+00-.13877787807814D-16 +0.00000000000000D+00-.29033874541946D-03-.59071937404418D-01-.35679095533630D-01 +-.59071937404422D-01-.35679095533633D-01 + 3 a eigenvalue=-.68202479227720D+00 nsaos=18 +0.14482392658386D-140.34044277204364D-140.24417551685933D-14-.19519687785010D-14 +0.54048865484637D+000.13773190173518D-13-.13143087358203D-140.36365908490380D+00 +0.92594990924082D-14-.86736173798840D-180.00000000000000D+00-.10025948371031D-04 +0.00000000000000D+000.13877787807814D-160.16428401803963D+000.14053854802337D+00 +-.16428401803963D+00-.14053854802338D+00 + 4 a eigenvalue=-.64002924831352D+00 nsaos=18 +0.34152177537682D-010.92302735109826D-010.62682363314551D-010.52107923094818D-14 +-.12336846286917D-130.64342102191030D+000.35085550180554D-14-.82645442505897D-14 +0.43224879909122D+00-.55908158136820D-050.00000000000000D+000.17347234759768D-17 +0.00000000000000D+000.44923470216685D-04-.62826699817449D-01-.56011592806251D-01 +-.62826699817444D-01-.56011592806246D-01 + 5 a eigenvalue=-.62276862951455D+00 nsaos=18 +-.25650175908024D-15-.70963163608236D-15-.48156956953111D-150.68525719367273D+00 +0.13504421529346D-14-.47727415155737D-140.46140057456216D+000.90862324888448D-15 +-.32060873918488D-140.42978387961892D-190.00000000000000D+00-.25050411663194D-19 +0.00000000000000D+00-.34534107291505D-180.10361023420417D-140.90327747466467D-15 +-.34558338437960D-170.14614795509097D-16 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/GEO_OPT_CONVERGED b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/GEO_OPT_CONVERGED new file mode 100644 index 0000000..cb54400 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + + energy change : actual value = -0.9480E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.7662E-05 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 15:36:01 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/ScanMaker/004_relaxed_scan_ridft/run/job_2021-12-20-14-36-00-322106-21184 + +job.start file had been created with details about the job type: + +Mon 20 Dec 15:36:00 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/control new file mode 100644 index 0000000..b6435fb --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = 0.51873315E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000003 y 0.00000000000001 z -0.85699270696961 a.u. + | dipole | = 2.1782746506 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.23337665872236E-05 +$subenergy Etot E1 Ej Ex Ec En +-76.33737568822 -121.4495730040 46.05530108052 -8.909131684937 -.3621732093726 8.328201129530 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/converged b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/converged new file mode 100644 index 0000000..2745f60 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -76.3373756934 +$convinfo + energy change : actual value = -0.9480E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.7662E-05 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/coord new file mode 100644 index 0000000..a65fef3 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.16819361278292 o + 0.00000000000000 1.53968100808788 -1.10692445875725 h + 0.00000000000000 -1.53968100808788 -1.10692445875725 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.99914 + 2 f 1.0000000000000 stre 1 3 val= 1.99914 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.99914 + 2 k 1.0000000000000 stre 1 3 val= 1.99914 + 3 k 1.0000000000000 bend 3 2 1 val= 100.73891 + 4 f 1.0000000000000 stre 1 2 val= 1.99914 + 5 f 1.0000000000000 stre 1 3 val= 1.99914 + 3 non zero eigenvalues of BmBt + 1 0.683947886 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/custodian.json b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/custodian.json new file mode 100644 index 0000000..b1138a6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/energy b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/energy new file mode 100644 index 0000000..3d51500 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.33710403473 75.64413978451 -151.98124381924 + 2 -76.33730978773 75.64838242493 -151.98569221266 + 3 -76.33737559860 75.65257874157 -151.98995434017 + 4 -76.33737569341 75.65231676239 -151.98969245580 + 5 -76.33737568822 75.65254126519 -151.98991695341 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/gradient b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/gradient new file mode 100644 index 0000000..7bf0e3a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/gradient @@ -0,0 +1,30 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -76.3371040347 |dE/dxyz| = 0.090703 + 0.00000000000000 0.00000000000000 0.13754252779823 o + 0.00000000000000 1.57662773396298 -1.09159891626491 h + 0.00000000000000 -1.57662773396298 -1.09159891626491 h + -.17966909948560D-11 -.52412731396123D-12 0.55054556392034D-01 + -.19265537032132D-11 0.42887557833572D-01 -.27543923738354D-01 + -.12562043654575D-11 -.42887557833495D-01 -.27543923738000D-01 + cycle = 2 SCF energy = -76.3373097877 |dE/dxyz| = 0.092245 + 0.00000000000000 0.00000000000000 0.15310133513803 o + 0.00000000000000 1.55815224373240 -1.09937831993481 h + 0.00000000000000 -1.55815224373240 -1.09937831993481 h + 0.37050808014571D-12 0.10025056483832D-11 0.59061531869971D-01 + -.73646978994057D-13 0.40465457744931D-01 -.29547007022626D-01 + 0.10864191393821D-12 -.40465457747694D-01 -.29547007022640D-01 + cycle = 3 SCF energy = -76.3373755986 |dE/dxyz| = 0.093999 + 0.00000000000000 0.00000000000000 0.16852350902253 o + 0.00000000000000 1.53927105794098 -1.10708940687706 h + 0.00000000000000 -1.53927105794098 -1.10708940687706 h + 0.15214057639585D-12 -.42895962258570D-12 0.63010236266924D-01 + 0.80238256975163D-13 0.37936902305396D-01 -.31520125489079D-01 + 0.11068517074245D-12 -.37936902305434D-01 -.31520125488969D-01 + cycle = 4 SCF energy = -76.3373756934 |dE/dxyz| = 0.093943 + 0.00000000000000 0.00000000000000 0.16817059138540 o + 0.00000000000000 1.53970960523854 -1.10691294805849 h + 0.00000000000000 -1.53970960523854 -1.10691294805849 h + 0.53560566896520D-12 0.40667779514108D-12 0.62908670514802D-01 + 0.31829896058210D-12 0.37994315607723D-01 -.31469381400970D-01 + 0.14783738036505D-12 -.37994315607993D-01 -.31469381401344D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/hessapprox b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/hessapprox new file mode 100644 index 0000000..101b9c2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.170817380935D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/job.last b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/job.last new file mode 100644 index 0000000..3d453e7 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/job.last @@ -0,0 +1,776 @@ + +OPTIMIZATION CYCLE 4 +Mon 20 Dec 15:36:00 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:00.959 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 4.776656448 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 55 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 8.32819510007 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 7.194245199571014E-014 + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Overall gridpoints after grid construction = 13754 + + Integrated ground state density : 9.999995948762951 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.5356057D-12 0.3182990D-12 0.1478374D-12 +dE/dy 0.4066778D-12 0.3799432D-01 -0.3799432D-01 +dE/dz 0.6290867D-01 -0.3146938D-01 -0.3146938D-01 + + resulting FORCE (fx,fy,fz) = (0.100D-11,0.137D-12,-.301D-04) + resulting MOMENT (mx,my,mz) = (0.208D-12,-.426D-12,-.262D-12) + + + exx = 0.000000 eyy = 0.117000 ezz = 0.080247 + eyz = 0.000000 exz = -0.000000 exy = 0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.62908671E-01 (atom 1 o ) + gradient norm : 0.93942966E-01 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 15:36:00.987 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:01.010 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.16817059 o 8.000 0 + 0.00000000 1.53970961 -1.10691295 h 1.000 0 + 0.00000000 -1.53970961 -1.10691295 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.02548708 + center of nuclear charge: 0.00000000 0.00000000 -0.08684612 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of 4.932807259970230E-002 + and value of 1.99913573851917 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of 4.932807260019308E-002 + and value of 1.99913573851917 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.16817059138540 + 2 h 0.00000000000000 1.53970960523854 -1.10691294805849 + 3 h 0.00000000000000 -1.53970960523854 -1.10691294805849 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000054 0.00000000000041 0.06290867051480 + 2 h 0.00000000000032 0.03799431560772 -0.03146938140097 + 3 h 0.00000000000015 -0.03799431560799 -0.03146938140134 + ************************************************************************* + + norm of actual CARTESIAN gradient: 9.39430E-02 + norm of actual INTERNAL gradient: 7.66207E-06 + + ENERGY = -76.3373756934 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 1.142076620853106E+015 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000045 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 4.485534E-05 + Iteration 2 residual norm 7.110424E-10 + Transformation converged + Residual norm: 7.110424E-10 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000001 0.0000010 + RMS of displacement yes 0.0000259 0.0005000 + RMS of gradient yes 0.0000044 0.0005000 + MAX displacement yes 0.0000449 0.0010000 + MAX gradient yes 0.0000077 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 15:36:01.016 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:01.036 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.16819361 o 8.000 0 + 0.00000000 1.53968101 -1.10692446 h 1.000 0 + 0.00000000 -1.53968101 -1.10692446 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.02550624 + center of nuclear charge: 0.00000000 0.00000000 -0.08683000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 8.32820112953 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 55 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 3536 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -76.337118205172 -121.44932989 36.784010551 0.000D+00 0.175D-09 + Exc = -9.27101576346 Coul = 46.0550263141 + N = 9.9988100185 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.560D-05 for orbital 3a + max. resid. fock norm = 1.563D-05 for orbital 7a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.337118204742 -121.44973251 36.784413171 0.762D-04 0.111D-09 + Exc = -9.27106784015 Coul = 46.0554810115 + N = 9.9988099914 + current damping = 0.300 + + Norm of current diis error: 0.85254E-04 + max. resid. norm for Fia-block= 6.127D-06 for orbital 3a + max. resid. fock norm = 6.127D-06 for orbital 3a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 13754 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.337375688223 -121.44957300 36.783996186 0.298D-05 0.105D-09 + Exc = -9.27130489431 Coul = 46.0553010805 + N = 9.9999959472 + current damping = 0.350 + + Norm of current diis error: 0.25530E-04 + max. resid. norm for Fia-block= 2.334D-06 for orbital 3a + max. resid. fock norm = 2.334D-06 for orbital 3a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.33737568822 | + ------------------------------------------ + : kinetic energy = 75.65254126519 : + : potential energy = -151.98991695341 : + : virial theorem = 1.99102884509 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -18.77230 -0.86841 -0.43570 -0.31518 -0.22848 + eV -510.8243 -23.6309 -11.8560 -8.5765 -6.2173 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.00137 0.07288 0.47092 0.53656 0.86068 + eV 0.0374 1.9833 12.8146 14.6007 23.4206 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z -0.868300 0.011307 -0.856993 + + | dipole moment | = 0.8570 a.u. = 2.1783 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.419695 -5.419695 + yy 4.741235 -8.012298 -3.271063 + zz 2.676876 -6.958422 -4.281545 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.324101 + anisotropy= 1.861865 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.22848046 H = -6.21727 eV + LUMO : 0.00137350 H = +0.03737 eV + HOMO-LUMO gap: 0.22985395 H = +6.25465 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.05 seconds + total wall-time : 0.05 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 15:36:01.076 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.9480E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.7662E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/job.start b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/job.start new file mode 100644 index 0000000..ebc19ad --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 15:36:00 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/jobex.out b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/mos new file mode 100644 index 0000000..4c44108 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/mos @@ -0,0 +1,114 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -76.3373756882 a.u. +# + 1 a eigenvalue=-.18772298965003D+02 nsaos=18 +0.98899102422445D+00-.39028161482604D-010.20072041357842D-01-.15252842753408D-16 +-.39674934692194D-160.18801493092530D-02-.18581457937262D-160.22597421526287D-16 +-.30502019328103D-020.26263998960242D-040.94013314948564D-160.37971721085244D-16 +0.13324316875793D-16-.11543402460591D-03-.77271477665829D-03-.33127517639262D-02 +-.77271477665818D-03-.33127517639259D-02 + 2 a eigenvalue=-.86841226323176D+00 nsaos=18 +0.27926970324611D+000.55721816596216D+000.36564439400068D+000.17023723237839D-14 +-.19116855993172D-14-.13003768352693D+000.45937352011055D-150.76503981914691D-14 +-.52111133964859D-010.72152659762752D-02-.15549232326982D-15-.35094650235466D-15 +0.32735834289935D-16-.13897048427444D-010.15929630124490D+00-.21444596585836D-02 +0.15929630124491D+00-.21444596585785D-02 + 3 a eigenvalue=-.43569536953725D+00 nsaos=18 +0.37149109079088D-140.12925254296979D-13-.12967346906129D-130.31468064701384D-14 +0.50225372377108D+000.49670900269669D-140.81204112354685D-150.25768914786274D+00 +0.19259654116990D-13-.68321448702926D-150.54530667856523D-16-.30123179283488D-01 +0.20901548069776D-150.86310984239601D-150.30886957940145D+000.10017268764761D+00 +-.30886957940143D+00-.10017268764761D+00 + 4 a eigenvalue=-.31517780209025D+00 nsaos=18 +0.11687909645215D+000.23438532190930D+000.33545320825947D+000.22514542313834D-14 +-.85755465023526D-140.52898015408077D+000.28076499458685D-14-.20579551555885D-13 +0.35778088502430D+00-.21937444028304D-010.76327832942980D-160.16445472019398D-14 +-.77715611723761D-150.30559278740584D-03-.20492377721320D+00-.79952229602472D-01 +-.20492377721322D+00-.79952229602476D-01 + 5 a eigenvalue=-.22848045838671D+00 nsaos=18 +0.33306690738755D-15-.31502578323739D-140.26895152771544D-130.63943367330437D+00 +-.23285869706194D-14-.49682480351976D-140.51180782915698D+000.20839295373831D-14 +-.12975731600307D-130.19428902930940D-15-.22558266893251D-01-.22770028527288D-15 +-.72164496600635D-15-.90899510141185D-150.30392355299114D-14-.27377405897866D-13 +0.12212453270877D-13-.32005648131772D-13 + 6 a eigenvalue=0.13734961948280D-02 nsaos=18 +-.10670870658310D+00-.19906429143093D+00-.81047302420387D+000.17708057242771D-13 +-.90978339196246D-140.32573209826207D+000.14238610290818D-130.13173690307216D-13 +0.38497614373984D+00-.11482735278454D-01-.61756155744774D-15-.94249247887121D-15 +0.15543122344752D-140.98118259422478D-030.19350819565025D+000.72067679291878D+00 +0.19350819565031D+000.72067679291871D+00 + 7 a eigenvalue=0.72884876395334D-01 nsaos=18 +-.26831487185094D-14-.16943525907853D-130.22636800874731D-130.20696603163098D-15 +0.44414219767668D+000.18143869757296D-130.11160941011308D-150.60357104482686D+00 +-.22190529493614D-130.32547293193343D-150.45320158698790D-16-.40030662965807D-02 +0.11227129555663D-15-.65685114141505D-15-.22333882154806D+00-.10452941164748D+01 +0.22333882154801D+000.10452941164748D+01 + 8 a eigenvalue=0.47092286919511D+00 nsaos=18 +-.33804852239804D-14-.14035419713890D-15-.43758191523065D-140.29286877706895D-14 +0.26262612044225D+000.46996774162636D-13-.68789028958743D-140.29673728347934D+00 +0.30378076859720D-13-.49770496128687D-15-.25352941741926D-160.69447798807361D-01 +0.19167971453688D-15-.72093446090458D-14-.96264337897163D+000.10054783491311D+01 +0.96264337897190D+00-.10054783491313D+01 + 9 a eigenvalue=0.53656193854501D+00 nsaos=18 +-.93244265845578D-01-.32587381203764D+000.20688968320002D+00-.15987211554602D-13 +-.42617291924019D-130.39588694064166D+000.63837823915947D-15-.11871408725123D-13 +0.17753544220512D+00-.22658093793231D-020.67827687910693D-15-.10691033223089D-13 +0.25535129566379D-14-.54178881650512D-010.98917269893774D+00-.68153118516408D+00 +0.98917269893750D+00-.68153118516376D+00 + 10 a eigenvalue=0.86068385550710D+00 nsaos=18 +-.11978699282489D-13-.57114035723060D-130.46839268574850D-13-.96332043065918D+00 +0.16551932260619D-13-.70707328880815D-130.10368887811657D+01-.22502243123091D-13 +0.85372681146723D-130.63230670699355D-150.29049095013773D-020.56742623695853D-15 +-.86042284408450D-15-.10677256875955D-140.13978401769421D-130.11686832057656D-13 +0.15192708202605D-13-.16894471932538D-13 + 11 a eigenvalue=0.87772523092221D+00 nsaos=18 +-.19048717282483D+00-.94342685301694D+000.92133455812690D+000.79408701836314D-13 +0.19837018022992D-13-.76649188586571D+00-.83544282603043D-13-.17703707698033D-13 +0.91349530402971D+000.46270736142286D-02-.47715737611087D-150.76613272560721D-15 +0.27018318138339D-15-.17435334608573D-010.18431120359767D+00-.14437487021863D+00 +0.18431120359768D+00-.14437487021865D+00 + 12 a eigenvalue=0.10137767827570D+01 nsaos=18 +0.48295596602864D-140.28239314629908D-13-.40378460469132D-13-.15677522198511D-13 +-.94812299651211D+00-.27649156791951D-130.15341786376862D-130.15423583401275D+01 +0.38196042962572D-130.22113610522043D-150.13093401803012D-150.60515077506655D-01 +-.34318370347343D-16-.75334398829394D-15-.22579622708405D+00-.59721898686413D+00 +0.22579622708406D+000.59721898686415D+00 + 13 a eigenvalue=0.11272942524556D+01 nsaos=18 +0.25490509643332D+000.16177262537220D+01-.25428852752095D+010.10895305610627D-13 +0.20412444265470D-13-.47520312140037D+00-.97154239419085D-14-.31694494659817D-13 +0.11470331415766D+010.76857513333528D-02-.85251837283699D-15-.64049741172550D-14 +-.14996457341980D-15-.95316142784506D-010.61298769941162D+000.40776715375801D+00 +0.61298769941159D+000.40776715375805D+00 + 14 a eigenvalue=0.24922823209389D+01 nsaos=18 +0.45545057341120D-020.37626731661183D-01-.76783155938217D-010.17772242011382D-14 +0.73782948922734D-160.98363541432565D-02-.44278816724308D-15-.66922683499133D-16 +0.57153321125146D-010.95866955722648D+000.44353409833775D-130.14043217726470D-16 +0.27513325652139D-130.28303233423262D+000.51949160800428D-01-.30874167919377D-03 +0.51949160800428D-01-.30874167919269D-03 + 15 a eigenvalue=0.25166706076038D+01 nsaos=18 +0.44961864092974D-150.12333883914195D-140.13079815008865D-140.14597698050345D-14 +0.28003246725917D-16-.13222929695633D-140.16268453598145D-14-.30767632634281D-15 +-.16809470482215D-14-.26756374893466D-130.11343703754108D-12-.68815217846881D-15 +0.10000000000000D+01-.61409211049579D-14-.39464959078472D-140.13077511079249D-14 +-.34122010772464D-140.33629240885069D-15 + 16 a eigenvalue=0.25394783752095D+01 nsaos=18 +0.18865117801248D-16-.57896396010726D-150.18910654292492D-140.17227330680106D-01 +0.39909664610671D-16-.12710102068048D-140.85356376235177D-02-.13576845604333D-15 +-.12454162592705D-14-.41881049409748D-130.99974130958742D+00-.78129596098881D-16 +-.11429293287788D-12-.12575064687464D-13-.21134352948260D-140.14926753409694D-14 +-.15623353305516D-14-.31881303695115D-15 + 17 a eigenvalue=0.27596230286679D+01 nsaos=18 +0.30582588962534D-010.27218649518982D+00-.58063346070589D+000.93405204574801D-15 +-.19201433601002D-14-.76631061686541D-01-.71384091922002D-150.15107404128183D-13 +0.38573931329029D+00-.28883176494731D+000.21306610038994D-15-.38868118920799D-13 +-.16873805240752D-140.98859567434126D+000.45035652580097D+00-.33460811679316D-01 +0.45035652580101D+00-.33460811679318D-01 + 18 a eigenvalue=0.28692342935362D+01 nsaos=18 +0.15957742869448D-140.15315998714785D-13-.33685913365517D-130.14394654482379D-14 +0.89596334074296D-01-.29611802062717D-14-.84123635585652D-15-.43832976714055D+00 +0.18058062251815D-13-.10470135258049D-130.76532326980744D-160.10660857387924D+01 +0.62494396567767D-150.35437125196156D-130.49617990566817D+00-.13022416785624D+00 +-.49617990566813D+000.13022416785624D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/statistics b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/statistics new file mode 100644 index 0000000..54a2068 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 15:36:01 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 3.00516228420 + total energy : -76.337118205172 + one-electron energy : -121.44932988539 + two-electron energy : 36.784010550684 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000025 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.762096419814E-04 + norm of simple difference density : 0.765817051813E-04 + norm of density matrix : 3.00516982488 + total energy : -76.337118204742 + one-electron energy : -121.44973250563 + two-electron energy : 36.784413171358 + energy increment : 0.4305E-09 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000017 0.59407406 + accerr= 2.142 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.599 + + norm of difference density matrix : 0.297958270326E-05 + norm of simple difference density : 0.311765047913E-04 + norm of density matrix : 3.00516735558 + total energy : -76.337375688223 + one-electron energy : -121.44957300397 + two-electron energy : 36.783996186214 + energy increment : -0.9445E-09 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/time.stat b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/time.stat new file mode 100644 index 0000000..a87067d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-00-322106-21184/time.stat @@ -0,0 +1,95 @@ +scf_energy + ridft ended normally + +real 0m0.075s +user 0m0.045s +sys 0m0.015s + +gradient + rdgrad ended normally + +real 0m0.040s +user 0m0.033s +sys 0m0.007s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.033s +sys 0m0.018s + + +gradient + rdgrad ended normally + +real 0m0.038s +user 0m0.032s +sys 0m0.005s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.008s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.055s +user 0m0.039s +sys 0m0.015s + + +gradient + rdgrad ended normally + +real 0m0.038s +user 0m0.029s +sys 0m0.008s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.008s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.051s +user 0m0.035s +sys 0m0.014s + + +gradient + rdgrad ended normally + +real 0m0.037s +user 0m0.031s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.007s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.049s +user 0m0.039s +sys 0m0.008s + + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/control new file mode 100644 index 0000000..1871645 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/coord new file mode 100644 index 0000000..76820b2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/coord @@ -0,0 +1,34 @@ +$coord + 0.00000000000000 0.00000000000000 0.13104177592282 o + 0.00000000000000 1.50211066740576 -1.04000604665792 h + 0.00000000000000 -1.50211066740576 -1.04000604665792 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.90465 + 2 f 1.0000000000000 stre 1 3 val= 1.90465 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 + Values of frozen coordinates + 1.90464943 + 1.90464943 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.90465 + 2 k 1.0000000000000 stre 1 3 val= 1.90465 + 3 k 1.0000000000000 bend 3 2 1 val= 104.11993 + 4 f 1.0000000000000 stre 1 2 val= 1.90465 + 5 f 1.0000000000000 stre 1 3 val= 1.90465 + 3 non zero eigenvalues of BmBt + 1 0.731194154 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/mos new file mode 100644 index 0000000..1bd4b59 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-099304-41281/mos @@ -0,0 +1,34 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.20668627405025D+02 nsaos=18 +-.98832730601887D+000.39904063271361D-01-.98000294405556D-02-.16984160366382D-19 +0.80853253939754D-16-.35022485889362D-02-.11435854192940D-190.34602764155988D-16 +-.16346808917037D-02-.67968906650048D-060.00000000000000D+00-.43368086899420D-18 +0.00000000000000D+000.54614554573423D-05-.60131630970640D-02-.37915717478770D-02 +-.60131630970638D-02-.37915717478770D-02 + 2 a eigenvalue=-.12576652682785D+01 nsaos=18 +-.29380525187654D+00-.59415407106490D+00-.40511450534649D+000.36266793840155D-15 +0.19708636482844D-15-.17278911565199D-010.24419327034992D-150.84250208379798D-16 +-.56643443908433D-020.36427752783272D-040.00000000000000D+000.12143064331838D-16 +0.00000000000000D+00-.29270523690234D-03-.59570725554805D-01-.36131815303210D-01 +-.59570725554807D-01-.36131815303211D-01 + 3 a eigenvalue=-.68318198323017D+00 nsaos=18 +-.20530245307685D-16-.31508853437978D-15-.32249596566326D-15-.43649311645144D-14 +0.54007308663429D+00-.52399627347088D-15-.29390158408072D-140.36337390771476D+00 +-.29688168667167D-15-.86736173798840D-180.00000000000000D+00-.15831122006548D-04 +0.00000000000000D+000.69388939039072D-170.16381552304713D+000.14017503481680D+00 +-.16381552304713D+00-.14017503481680D+00 + 4 a eigenvalue=-.63921184961844D+00 nsaos=18 +0.33281187792611D-010.90895191608893D-010.61975632734593D-010.12365652972196D-13 +0.92756872986499D-150.64612082193907D+000.83260992206856D-140.65394209361462D-15 +0.43405182041639D+00-.59876191742832D-050.00000000000000D+00-.69388939039072D-17 +0.00000000000000D+000.48111875012105D-04-.58424630324912D-01-.52248868709400D-01 +-.58424630324912D-01-.52248868709400D-01 + 5 a eigenvalue=-.62276862951455D+00 nsaos=18 +-.39874063117244D-15-.12345038530867D-14-.84153788665536D-150.68525719367273D+00 +0.34447469559590D-14-.11424788429131D-130.46140057456216D+000.23177069797647D-14 +-.76787074920577D-140.83020310913845D-190.00000000000000D+00-.10097560995096D-18 +0.00000000000000D+00-.66708698497441D-180.21827069229284D-140.18980690364295D-14 +-.56367545548129D-170.25839373166346D-16 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/GEO_OPT_CONVERGED b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/GEO_OPT_CONVERGED new file mode 100644 index 0000000..a1a6d6a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + + energy change : actual value = -0.8400E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2704E-05 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 15:36:01 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/ScanMaker/004_relaxed_scan_ridft/run/job_2021-12-20-14-36-01-165723-26112 + +job.start file had been created with details about the job type: + +Mon 20 Dec 15:36:01 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/control new file mode 100644 index 0000000..22bc5cc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = -.26210500E-09 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000001 y -0.00000000000007 z -0.84928656920391 a.u. + | dipole | = 2.1586874541 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.40079602959986E-06 +$subenergy Etot E1 Ej Ex Ec En +-76.34413281958 -122.2038301526 46.43411278014 -8.947187732663 -.3642973240326 8.737069609593 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/converged b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/converged new file mode 100644 index 0000000..7c01ce5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -76.3441328193 +$convinfo + energy change : actual value = -0.8400E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2704E-05 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/coord new file mode 100644 index 0000000..dcb67cd --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 0.00000000000000 0.14499286135182 o + 0.00000000000000 1.48555927816555 -1.04698158937241 h + 0.00000000000000 -1.48555927816555 -1.04698158937241 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.90465 + 2 f 1.0000000000000 stre 1 3 val= 1.90465 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.90465 + 2 k 1.0000000000000 stre 1 3 val= 1.90465 + 3 k 1.0000000000000 bend 3 2 1 val= 102.51468 + 4 f 1.0000000000000 stre 1 2 val= 1.90465 + 5 f 1.0000000000000 stre 1 3 val= 1.90465 + 3 non zero eigenvalues of BmBt + 1 0.731194154 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/custodian.json b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/custodian.json new file mode 100644 index 0000000..b1138a6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/energy b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/energy new file mode 100644 index 0000000..16acb7a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.34407074328 75.77880949294 -152.12288023621 + 2 -76.34411599742 75.78086373784 -152.12497973526 + 3 -76.34413281088 75.78311595753 -152.12724876841 + 4 -76.34413281932 75.78305586165 -152.12718868097 + 5 -76.34413281958 75.78309868728 -152.12723150686 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/gradient b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/gradient new file mode 100644 index 0000000..9505835 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/gradient @@ -0,0 +1,30 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -76.3440707433 |dE/dxyz| = 0.037475 + 0.00000000000000 0.00000000000000 0.13104177592282 o + 0.00000000000000 1.50211066740576 -1.04000604665792 h + 0.00000000000000 -1.50211066740576 -1.04000604665792 h + -.51832011570052D-12 -.53707631313307D-12 0.22316807741428D-01 + 0.15711476861437D-12 0.18119331576843D-01 -.11174741738135D-01 + 0.26277000598743D-12 -.18119331577058D-01 -.11174741737772D-01 + cycle = 2 SCF energy = -76.3441159974 |dE/dxyz| = 0.037908 + 0.00000000000000 0.00000000000000 0.13773687923037 o + 0.00000000000000 1.49422713928130 -1.04335359831169 h + 0.00000000000000 -1.49422713928130 -1.04335359831169 h + 0.54940708157902D-13 0.43781193566262D-12 0.23853375843391D-01 + -.27282838607098D-13 0.17070682692122D-01 -.11942529502776D-01 + 0.67312010572899D-13 -.17070682691946D-01 -.11942529502941D-01 + cycle = 3 SCF energy = -76.3441328109 |dE/dxyz| = 0.038523 + 0.00000000000000 0.00000000000000 0.14507630658428 o + 0.00000000000000 1.48545883797016 -1.04702331198864 h + 0.00000000000000 -1.48545883797016 -1.04702331198864 h + 0.60231310969280D-13 -.21060241902118D-12 0.25536401745364D-01 + -.12274687718866D-12 0.15891884483603D-01 -.12783320590587D-01 + -.50955030297898D-13 -.15891884483483D-01 -.12783320590515D-01 + cycle = 4 SCF energy = -76.3441328193 |dE/dxyz| = 0.038511 + 0.00000000000000 0.00000000000000 0.14498518877139 o + 0.00000000000000 1.48556851243997 -1.04697775308219 h + 0.00000000000000 -1.48556851243997 -1.04697775308219 h + -.64173642710626D-12 -.55050901894059D-12 0.25511686198792D-01 + 0.59043677807847D-13 0.15906430345396D-01 -.12770973102134D-01 + 0.50541434048433D-13 -.15906430345364D-01 -.12770973102097D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/hessapprox b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/hessapprox new file mode 100644 index 0000000..4cb3292 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.174544466459D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/job.last b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/job.last new file mode 100644 index 0000000..7e14873 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/job.last @@ -0,0 +1,775 @@ + +OPTIMIZATION CYCLE 4 +Mon 20 Dec 15:36:01 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:01.761 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 4.776656448 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 55 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 8.73706751771 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 6.994405055138486E-014 + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Overall gridpoints after grid construction = 13750 + + Integrated ground state density : 9.999996645278681 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.6417364D-12 0.5904368D-13 0.5054143D-13 +dE/dy -0.5505090D-12 0.1590643D-01 -0.1590643D-01 +dE/dz 0.2551169D-01 -0.1277097D-01 -0.1277097D-01 + + resulting FORCE (fx,fy,fz) = (-.532D-12,-.518D-12,-.303D-04) + resulting MOMENT (mx,my,mz) = (0.588D-13,-.208D-12,-.126D-13) + + + exx = 0.000000 eyy = 0.047260 ezz = 0.030441 + eyz = -0.000000 exz = -0.000000 exy = 0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.25511686E-01 (atom 1 o ) + gradient norm : 0.38510657E-01 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 15:36:01.793 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:01.816 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.14498519 o 8.000 0 + 0.00000000 1.48556851 -1.04697775 h 1.000 0 + 0.00000000 -1.48556851 -1.04697775 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.01160298 + center of nuclear charge: 0.00000000 0.00000000 -0.09340740 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of 2.039251693383565E-002 + and value of 1.90464943228547 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of 2.039251693342653E-002 + and value of 1.90464943228547 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.14498518877139 + 2 h 0.00000000000000 1.48556851243997 -1.04697775308219 + 3 h 0.00000000000000 -1.48556851243997 -1.04697775308219 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o -0.00000000000064 -0.00000000000055 0.02551168619879 + 2 h 0.00000000000006 0.01590643034540 -0.01277097310213 + 3 h 0.00000000000005 -0.01590643034536 -0.01277097310210 + ************************************************************************* + + norm of actual CARTESIAN gradient: 3.85107E-02 + norm of actual INTERNAL gradient: 2.70443E-06 + + ENERGY = -76.3441328193 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + Number of structures for GDIIS interpolation: 2 + GDIIS step: 0.000015 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 1.549423E-05 + Iteration 2 residual norm 8.083150E-11 + Transformation converged + Residual norm: 8.083150E-11 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000000 0.0000010 + RMS of displacement yes 0.0000089 0.0005000 + RMS of gradient yes 0.0000016 0.0005000 + MAX displacement yes 0.0000155 0.0010000 + MAX gradient yes 0.0000027 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 15:36:01.822 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:01.841 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.14499286 o 8.000 0 + 0.00000000 1.48555928 -1.04698159 h 1.000 0 + 0.00000000 -1.48555928 -1.04698159 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.01160937 + center of nuclear charge: 0.00000000 0.00000000 -0.09340203 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 8.73706960959 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 55 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 3536 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -76.343760200664 -122.20378685 37.122957040 0.000D+00 0.175D-09 + Exc = -9.31110661794 Coul = 46.4340636581 + N = 9.9988784962 + current damping = 0.300 + + max. resid. norm for Fia-block= 2.910D-06 for orbital 3a + max. resid. fock norm = 3.294D-06 for orbital 13a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.343760200657 -122.20385760 37.123027789 0.133D-04 0.111D-09 + Exc = -9.31111600515 Coul = 46.4341437941 + N = 9.9988784890 + current damping = 0.300 + + Norm of current diis error: 0.14293E-04 + max. resid. norm for Fia-block= 1.129D-06 for orbital 3a + max. resid. fock norm = 1.129D-06 for orbital 3a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 13750 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.344132819582 -122.20383015 37.122627723 0.173D-05 0.105D-09 + Exc = -9.31148505670 Coul = 46.4341127801 + N = 9.9999966450 + current damping = 0.350 + + Norm of current diis error: 0.40380E-05 + max. resid. norm for Fia-block= 4.008D-07 for orbital 3a + max. resid. fock norm = 4.008D-07 for orbital 3a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.34413281958 | + ------------------------------------------ + : kinetic energy = 75.78309868728 : + : potential energy = -152.12723150686 : + : virial theorem = 1.99265124756 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -18.76292 -0.88499 -0.45328 -0.31268 -0.23096 + eV -510.5690 -24.0819 -12.3346 -8.5084 -6.2848 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.01631 0.09208 0.49811 0.57474 0.86079 + eV 0.4437 2.5055 13.5544 15.6396 23.4235 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -0.934020 0.084734 -0.849287 + + | dipole moment | = 0.8493 a.u. = 2.1587 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.351471 -5.351471 + yy 4.413773 -7.666960 -3.253187 + zz 2.360524 -6.663073 -4.302549 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.302402 + anisotropy= 1.817167 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.23096115 H = -6.28478 eV + LUMO : 0.01630643 H = +0.44372 eV + HOMO-LUMO gap: 0.24726758 H = +6.72850 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 15:36:01.878 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.8400E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2704E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/job.start b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/job.start new file mode 100644 index 0000000..7c15d13 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 15:36:01 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/jobex.out b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/mos new file mode 100644 index 0000000..aa70560 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/mos @@ -0,0 +1,114 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -76.3441328196 a.u. +# + 1 a eigenvalue=-.18762917409779D+02 nsaos=18 +0.98894825640966D+00-.39230463133586D-010.20509917056766D-01-.19802221270201D-16 +-.16269359756169D-150.18924410806906D-020.28432721436377D-16-.13080440499968D-15 +-.29470483631209D-020.13485928003008D-040.12491919262262D-160.29715247512985D-15 +0.65177576564518D-17-.75565379441022D-04-.55015149855380D-03-.35803253383863D-02 +-.55015149855404D-03-.35803253383864D-02 + 2 a eigenvalue=-.88498544456655D+00 nsaos=18 +0.27745646465581D+000.55360346443472D+000.34467564456997D+000.61622165955861D-16 +0.27359841822672D-14-.13830908404434D+000.44712436109253D-150.42241709262425D-13 +-.47435005688680D-010.72561438240317D-020.44632339027142D-16-.20584255870995D-14 +0.48704770652627D-15-.15079128274320D-010.17218093873058D+00-.38426840655784D-02 +0.17218093873057D+00-.38426840654556D-02 + 3 a eigenvalue=-.45328380110546D+00 nsaos=18 +0.12954836339503D-140.42906143577473D-13-.15189180471527D-120.31646317637252D-14 +0.50732654468559D+000.10351781368533D-130.70216058567074D-150.24482875838560D+00 +0.40430088656582D-13-.11439636726149D-14-.23531203193040D-15-.32150174144965D-01 +-.63432829637165D-16-.11205942061684D-150.31569747688518D+000.88905947274016D-01 +-.31569747688521D+00-.88905947273819D-01 + 4 a eigenvalue=-.31267525538582D+00 nsaos=18 +0.11762556776800D+000.23558812052089D+000.34284700294967D+00-.21445518971763D-15 +-.94248127843212D-140.53687517847348D+00-.57777133771753D-15-.50613230647605D-13 +0.36379837067739D+00-.23871188978709D-010.00000000000000D+000.98399150444086D-15 +0.44408920985006D-15-.44913406409178D-04-.19651049179144D+00-.68910161583412D-01 +-.19651049179137D+00-.68910161583713D-01 + 5 a eigenvalue=-.23096114689069D+00 nsaos=18 +-.26541269182445D-15-.46837533851374D-15-.91593399531575D-150.63762117974215D+00 +-.24637993561503D-140.33827107781548D-140.51370824247227D+00-.13350335626999D-14 +-.47531423241765D-15-.93675067702748D-16-.24275767490024D-010.14666091262450D-15 +0.96797569959506D-15-.61582683397177D-160.47774284528401D-14-.52874371547773D-14 +0.17832957333042D-140.12559397966072D-14 + 6 a eigenvalue=0.16306434493464D-01 nsaos=18 +-.10919390948003D+00-.20272478562668D+00-.87640730982387D+00-.71275450819197D-15 +-.10614473650410D-120.29801805329933D+000.20697419472748D-15-.91638095766136D-13 +0.36442321322810D+00-.11335488096049D-01-.20816681711722D-160.31125043033653D-14 +0.83266726846887D-150.24064359770616D-020.17326774272458D+000.76132740526902D+00 +0.17326774272422D+000.76132740526943D+00 + 7 a eigenvalue=0.92075621025997D-01 nsaos=18 +-.33439156769951D-13-.11156961678679D-120.31635635715888D-13-.25088873222603D-14 +0.42609055341291D+000.13607664312579D-120.20791117228677D-140.61209154492426D+00 +0.15302038431843D-12-.53311130821116D-14-.18444475466179D-15-.67682421897025D-02 +0.20610571329714D-15-.27563204252007D-14-.19185324661266D+00-.11490562237358D+01 +0.19185324661326D+000.11490562237354D+01 + 8 a eigenvalue=0.49811234742753D+00 nsaos=18 +0.22903192559211D-130.47889010522126D-13-.82720461278309D-14-.23850392621761D-14 +0.28624447100977D+00-.15407852028518D-120.56246507148027D-140.41862461901485D+00 +-.24582576326321D-120.33709372596406D-14-.80136227056415D-150.71466511580409D-01 +-.38393877212532D-150.32162913528171D-13-.99852625512637D+000.91766742122523D+00 +0.99852625512503D+00-.91766742122421D+00 + 9 a eigenvalue=0.57474109547917D+00 nsaos=18 +-.10393544381060D+00-.35216406291641D+000.86397818386443D-01-.82156503822262D-14 +-.90739675874379D-130.41138677485342D+000.52735593669695D-140.36213106333320D-12 +0.24012487865576D+00-.63038296907396D-02-.10581813203459D-150.51389407692363D-13 +-.87430063189231D-15-.60007867456447D-010.10302982633999D+01-.63064504956108D+00 +0.10302982634011D+01-.63064504956267D+00 + 10 a eigenvalue=0.86079011068426D+00 nsaos=18 +-.59362237347926D-14-.30288271890555D-130.30073166179534D-13-.96450038801322D+00 +-.63140970302117D-14-.31870339700646D-130.10359411200298D+010.50730957225564D-14 +0.33674452115662D-130.20307106690653D-150.29702790893018D-02-.50433631394975D-15 +-.99334603043122D-15-.49005938196345D-160.37400638142060D-14-.52041704279304D-14 +-.35284275501368D-140.35457747848966D-14 + 11 a eigenvalue=0.87816783107649D+00 nsaos=18 +-.17551212668325D+00-.84897639105428D+000.76085893524874D+000.36637359812630D-13 +-.48536776350516D-13-.79363235419287D+00-.37803093988487D-130.81153665460859D-13 +0.98210535057697D+000.38557958426090D-02-.26194324487250D-150.95576842654690D-14 +-.50740661672322D-15-.20901277067308D-010.21567207392602D+00-.11807263806863D+00 +0.21567207392610D+00-.11807263806872D+00 + 12 a eigenvalue=0.10164814339520D+01 nsaos=18 +0.11428986390521D-120.67067190042007D-12-.97444026194925D-120.45516525847256D-14 +-.94983544370979D+00-.16195494327262D-12-.51916068370269D-140.15812117524201D+01 +0.28858474466561D-120.19022825564956D-15-.81406246893973D-150.56442986844890D-01 +-.20870915018885D-15-.24246725817906D-14-.21296198973479D+00-.67890290549581D+00 +0.21296198973483D+000.67890290549633D+00 + 13 a eigenvalue=0.11204029974671D+01 nsaos=18 +0.26307178820055D+000.16793173423507D+01-.27341202440352D+01-.57070696647463D-15 +0.32778606900581D-12-.41594251960272D+000.92688949238955D-15-.50348846018792D-12 +0.11125345092201D+010.13999455888077D-02-.34525902832399D-15-.91623949210742D-14 +-.19868450799651D-14-.96264384075656D-010.61393999091753D+000.46812827693902D+00 +0.61393999091759D+000.46812827693838D+00 + 14 a eigenvalue=0.24868256146625D+01 nsaos=18 +0.47982884305706D-020.42111482284339D-01-.95624894142076D-01-.49613091412937D-15 +0.33131271274170D-140.12292639498626D-01-.79493703286637D-15-.63504192461100D-14 +0.66318713405238D-010.97022807674347D+00-.42743586448069D-130.19673212048347D-14 +0.22192501487189D-120.24013605418020D+000.61986120856432D-010.15347137605152D-02 +0.61986120856433D-010.15347137604998D-02 + 15 a eigenvalue=0.25085847315772D+01 nsaos=18 +-.70256300777061D-15-.72025718722557D-140.18873791418628D-13-.17102205068786D-14 +-.58013233617888D-16-.36767464073328D-140.12628786905111D-14-.50630280044405D-15 +-.13676559884601D-13-.21482815526497D-120.14446777107935D-130.98059178881455D-15 +0.10000000000000D+01-.56024629380147D-13-.13562068135187D-130.52128440453103D-15 +-.13773704399256D-13-.13866945786090D-14 + 16 a eigenvalue=0.25354447165788D+01 nsaos=18 +0.96927674220204D-160.16939574742914D-14-.54938692484185D-140.18349067274865D-01 +-.50578581917864D-150.45037758245048D-150.93964381971060D-02-.25823260528881D-15 +0.44858864886588D-140.41211554568238D-130.99970088754332D+000.48661103671979D-14 +-.13917707276461D-130.12234570995195D-130.56224285210210D-14-.92306601273164D-15 +0.27584000621833D-140.67489891171328D-15 + 17 a eigenvalue=0.28016359352011D+01 nsaos=18 +0.29996319159871D-010.29083600763325D+00-.70296182411542D+000.52169932717360D-16 +0.14179358642091D-13-.67370690446787D-01-.24656357770257D-15-.29053541798947D-13 +0.44053378668995D+00-.24579041362114D+00-.28447849465788D-14-.26740423569004D-14 +0.18370829026193D-140.10108165359793D+010.52083884276082D+00-.22605635249717D-01 +0.52083884276084D+00-.22605635249801D-01 + 18 a eigenvalue=0.29284604623460D+01 nsaos=18 +0.16270949269649D-140.32374569101433D-140.13795952869615D-13-.61884394082946D-15 +0.79394252714907D-010.18804577150192D-140.30384101265749D-15-.51355103018363D+00 +-.76058051739377D-14-.23039926117915D-14-.43839576394558D-140.10836635992152D+01 +-.86538675304947D-150.22603053664696D-140.56304626185513D+00-.12437772212521D+00 +-.56304626185513D+000.12437772212519D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/statistics b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/statistics new file mode 100644 index 0000000..0380ce4 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 15:36:01 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 3.00461861717 + total energy : -76.343760200664 + one-electron energy : -122.20378685038 + two-electron energy : 37.122957040123 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000006 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.132860739551E-04 + norm of simple difference density : 0.134041556570E-04 + norm of density matrix : 3.00462039318 + total energy : -76.343760200657 + one-electron energy : -122.20385759916 + two-electron energy : 37.123027788906 + energy increment : 0.6978E-11 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000004 0.60395679 + accerr= 2.147 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.597 + + norm of difference density matrix : 0.173403450116E-05 + norm of simple difference density : 0.555857175374E-05 + norm of density matrix : 3.00461993941 + total energy : -76.344132819582 + one-electron energy : -122.20383015262 + two-electron energy : 37.122627723445 + energy increment : -0.2717E-10 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/time.stat b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/time.stat new file mode 100644 index 0000000..43b343b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-165723-26112/time.stat @@ -0,0 +1,95 @@ +scf_energy + ridft ended normally + +real 0m0.058s +user 0m0.040s +sys 0m0.016s + +gradient + rdgrad ended normally + +real 0m0.035s +user 0m0.027s +sys 0m0.008s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.011s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.051s +user 0m0.034s +sys 0m0.016s + + +gradient + rdgrad ended normally + +real 0m0.038s +user 0m0.031s +sys 0m0.007s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.053s +user 0m0.038s +sys 0m0.013s + + +gradient + rdgrad ended normally + +real 0m0.040s +user 0m0.037s +sys 0m0.003s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.007s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.045s +user 0m0.033s +sys 0m0.011s + + +gradient + rdgrad ended normally + +real 0m0.041s +user 0m0.031s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.046s +user 0m0.036s +sys 0m0.009s + + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/control new file mode 100644 index 0000000..1871645 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/coord new file mode 100644 index 0000000..a1a0d4b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/coord @@ -0,0 +1,34 @@ +$coord + 0.00000000000000 0.00000000000000 0.12454102404741 o + 0.00000000000000 1.42759360084854 -0.98841317705094 h + 0.00000000000000 -1.42759360084854 -0.98841317705094 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.81016 + 2 f 1.0000000000000 stre 1 3 val= 1.81016 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 + Values of frozen coordinates + 1.81016313 + 1.81016313 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.81016 + 2 k 1.0000000000000 stre 1 3 val= 1.81016 + 3 k 1.0000000000000 bend 3 2 1 val= 104.11993 + 4 f 1.0000000000000 stre 1 2 val= 1.81016 + 5 f 1.0000000000000 stre 1 3 val= 1.81016 + 3 non zero eigenvalues of BmBt + 1 0.780942735 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/mos new file mode 100644 index 0000000..e1f3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-902804-62941/mos @@ -0,0 +1,34 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.20669427740421D+02 nsaos=18 +-.98796231107614D+000.41283272929198D-01-.89704419486337D-020.19247220951638D-18 +-.12579500968210D-15-.40568617744400D-020.12959628717232D-18-.58674252264502D-16 +-.20581600372261D-020.16295258932418D-050.00000000000000D+00-.58546917314217D-17 +0.00000000000000D+00-.13093609299955D-04-.69131887949458D-02-.44756864257074D-02 +-.69131887949460D-02-.44756864257075D-02 + 2 a eigenvalue=-.12591876254577D+01 nsaos=18 +0.29283361058811D+000.58938421102994D+000.40397615502536D+000.33960127057313D-15 +-.95056552752578D-150.17874513775350D-010.22866191382052D-15-.97088335371005D-15 +0.57232277205446D-02-.30441933343824D-040.00000000000000D+00-.22551405187698D-16 +0.00000000000000D+000.24460782316622D-030.59637692218652D-010.36342096530801D-01 +0.59637692218652D-010.36342096530800D-01 + 3 a eigenvalue=-.68405262889133D+00 nsaos=18 +0.10241466504123D-140.26902818876836D-140.21192592029300D-140.24935669342560D-14 +0.54027088520225D+000.20927715464674D-130.16789801359231D-140.36350153901822D+00 +0.13977510761677D-130.26020852139652D-170.00000000000000D+00-.22502777280869D-04 +0.00000000000000D+00-.13877787807814D-160.16314674010493D+000.13964409934951D+00 +-.16314674010494D+00-.13964409934951D+00 + 4 a eigenvalue=-.63831682533738D+00 nsaos=18 +0.32216273089485D-010.88979331904566D-010.60965204768681D-01-.72363282599511D-14 +-.17407977622810D-130.64887006718893D+00-.48723983457464D-14-.11738862367585D-13 +0.43587645414893D+00-.55184922544323D-050.00000000000000D+000.57245874707235D-16 +0.00000000000000D+000.44342334051953D-04-.54143962048167D-01-.48558195196825D-01 +-.54143962048157D-01-.48558195196816D-01 + 5 a eigenvalue=-.62276862951455D+00 nsaos=18 +0.34635592564230D-150.98788833735745D-150.67642056079913D-150.68525719367273D+00 +-.17459057767009D-140.71671274489459D-140.46140057456216D+00-.11746689562477D-14 +0.48144546975160D-14-.61171352665190D-190.00000000000000D+000.72718574927234D-19 +0.00000000000000D+000.49152566121883D-18-.13241975259727D-14-.11573107983140D-14 +0.40380222831115D-17-.21350153106224D-16 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/GEO_OPT_CONVERGED b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/GEO_OPT_CONVERGED new file mode 100644 index 0000000..6c41659 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 3 + + energy change : actual value = -0.6754E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1770E-05 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 15:36:02 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/ScanMaker/004_relaxed_scan_ridft/run/job_2021-12-20-14-36-01-976318-16254 + +job.start file had been created with details about the job type: + +Mon 20 Dec 15:36:02 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/control new file mode 100644 index 0000000..ccf5aa3 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = -.36026933E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000005 y 0.00000000000032 z -0.83681527228660 a.u. + | dipole | = 2.1269883396 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.50127021521111E-06 +$subenergy Etot E1 Ej Ex Ec En +-76.34429097977 -123.0178916921 46.84083889395 -8.989277955253 -.3663738962117 9.188413669891 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/converged b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/converged new file mode 100644 index 0000000..1d0e60d --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -76.3442909762 +$convinfo + energy change : actual value = -0.6754E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1770E-05 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/coord new file mode 100644 index 0000000..108be93 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 0.00000000000000 0.12170789220686 o + 0.00000000000000 1.43089652571636 -0.98699661113067 h + 0.00000000000000 -1.43089652571636 -0.98699661113067 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.81016 + 2 f 1.0000000000000 stre 1 3 val= 1.81016 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.81016 + 2 k 1.0000000000000 stre 1 3 val= 1.81016 + 3 k 1.0000000000000 bend 3 2 1 val= 104.46066 + 4 f 1.0000000000000 stre 1 2 val= 1.81016 + 5 f 1.0000000000000 stre 1 3 val= 1.81016 + 3 non zero eigenvalues of BmBt + 1 0.780942735 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/custodian.json b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/custodian.json new file mode 100644 index 0000000..b1138a6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/energy b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/energy new file mode 100644 index 0000000..93d2c1e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/energy @@ -0,0 +1,6 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.34428848594 75.94341982390 -152.28770830984 + 2 -76.34429030076 75.94301000256 -152.28730030331 + 3 -76.34429097617 75.94248691422 -152.28677789039 + 4 -76.34429097977 75.94248095654 -152.28677193631 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/gradient b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/gradient new file mode 100644 index 0000000..0568740 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/gradient @@ -0,0 +1,23 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -76.3442884859 |dE/dxyz| = 0.039647 + 0.00000000000000 0.00000000000000 0.12454102404741 o + 0.00000000000000 1.42759360084854 -0.98841317705094 h + 0.00000000000000 -1.42759360084854 -0.98841317705094 h + -.40841206122026D-11 0.48229573585405D-12 -.25547086709890D-01 + -.21128001242800D-11 -.17228126841074D-01 0.12759883466133D-01 + -.21757468512869D-11 0.17228126841056D-01 0.12759883466103D-01 + cycle = 2 SCF energy = -76.3442903008 |dE/dxyz| = 0.039706 + 0.00000000000000 0.00000000000000 0.12326594207350 o + 0.00000000000000 1.42908262692397 -0.98777563606399 h + 0.00000000000000 -1.42908262692397 -0.98777563606399 h + 0.15879138922304D-10 0.32764034876828D-12 -.25776297047761D-01 + 0.26502402963599D-11 -.17038449273475D-01 0.12874442737432D-01 + 0.26190155984470D-11 0.17038449273382D-01 0.12874442737314D-01 + cycle = 3 SCF energy = -76.3442909762 |dE/dxyz| = 0.039782 + 0.00000000000000 0.00000000000000 0.12171321251010 o + 0.00000000000000 1.43089034213285 -0.98699927128229 h + 0.00000000000000 -1.43089034213285 -0.98699927128229 h + -.24061347035015D-12 0.33276407404269D-12 -.26054720858642D-01 + -.85544552700879D-13 -.16808628391941D-01 0.13013610371407D-01 + 0.39829341545000D-13 0.16808628391983D-01 0.13013610371563D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/hessapprox b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/hessapprox new file mode 100644 index 0000000..842cb83 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.158696666964D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/job.last b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/job.last new file mode 100644 index 0000000..06fa838 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/job.last @@ -0,0 +1,777 @@ + +OPTIMIZATION CYCLE 3 +Mon 20 Dec 15:36:02 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:02.439 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 4.776656448 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 55 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 9.18841518009 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 1.000476368417935E-010 + W A R N I N G + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Overall gridpoints after grid construction = 13738 + + Integrated ground state density : 9.999998214303892 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.2406135D-12 -0.8554455D-13 0.3982934D-13 +dE/dy 0.3327641D-12 -0.1680863D-01 0.1680863D-01 +dE/dz -0.2605472D-01 0.1301361D-01 0.1301361D-01 + + resulting FORCE (fx,fy,fz) = (-.286D-12,0.375D-12,-.275D-04) + resulting MOMENT (mx,my,mz) = (-.222D-12,0.158D-13,0.179D-12) + + + exx = 0.000000 eyy = -0.048103 ezz = -0.028860 + eyz = -0.000000 exz = 0.000000 exy = -0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.26054721E-01 (atom 1 o ) + gradient norm : 0.39782114E-01 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 15:36:02.470 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:02.493 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.12171321 o 8.000 0 + 0.00000000 1.43089034 -0.98699927 h 1.000 0 + 0.00000000 -1.43089034 -0.98699927 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.00235316 + center of nuclear charge: 0.00000000 0.00000000 -0.10002928 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 3 has gradient of -2.126317733209609E-002 + and value of 1.81016312605416 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 3 has gradient of -2.126317733191947E-002 + and value of 1.81016312605416 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.12171321251010 + 2 h 0.00000000000000 1.43089034213285 -0.98699927128229 + 3 h 0.00000000000000 -1.43089034213285 -0.98699927128229 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o -0.00000000000024 0.00000000000033 -0.02605472085864 + 2 h -0.00000000000009 -0.01680862839194 0.01301361037141 + 3 h 0.00000000000004 0.01680862839198 0.01301361037156 + ************************************************************************* + + norm of actual CARTESIAN gradient: 3.97821E-02 + norm of actual INTERNAL gradient: 1.77019E-06 + + ENERGY = -76.3442909762 a.u.; # of cycle = 3 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 54047616279291.1 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000011 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 1.115453E-05 + Iteration 2 residual norm 3.981472E-11 + Transformation converged + Residual norm: 3.981472E-11 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000007 0.0000010 + RMS of displacement yes 0.0000064 0.0005000 + RMS of gradient yes 0.0000010 0.0005000 + MAX displacement yes 0.0000112 0.0010000 + MAX gradient yes 0.0000018 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 15:36:02.499 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:02.518 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.12170789 o 8.000 0 + 0.00000000 1.43089653 -0.98699661 h 1.000 0 + 0.00000000 -1.43089653 -0.98699661 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.00235759 + center of nuclear charge: 0.00000000 0.00000000 -0.10003301 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 9.18841366989 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 55 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 3536 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -76.343982708745 -123.01789254 37.485496157 0.000D+00 0.175D-09 + Exc = -9.35534399132 Coul = 46.8408401484 + N = 9.9992316965 + current damping = 0.300 + + max. resid. norm for Fia-block= 2.550D-06 for orbital 4a + max. resid. fock norm = 9.432D-06 for orbital 14a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.343982708764 -123.01789248 37.485496097 0.858D-05 0.111D-09 + Exc = -9.35534370415 Coul = 46.8408398013 + N = 9.9992316965 + current damping = 0.300 + + Norm of current diis error: 0.18228E-05 + max. resid. norm for Fia-block= 5.290D-07 for orbital 4a + max. resid. fock norm = 2.180D-06 for orbital 14a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 13738 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.344290979773 -123.01789169 37.485187042 0.501D-06 0.907D-10 + Exc = -9.35565185147 Coul = 46.8408388939 + N = 9.9999982153 + current damping = 0.150 + + Norm of current diis error: 0.53949E-06 + max. resid. norm for Fia-block= 1.385D-07 for orbital 4a + max. resid. fock norm = 5.013D-07 for orbital 14a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.34429097977 | + ------------------------------------------ + : kinetic energy = 75.94248095654 : + : potential energy = -152.28677193631 : + : virial theorem = 1.99473686876 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -18.75301 -0.90359 -0.47297 -0.31052 -0.23421 + eV -510.2994 -24.5882 -12.8704 -8.4498 -6.3734 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.03052 0.10948 0.53361 0.62034 0.86086 + eV 0.8304 2.9792 14.5203 16.8803 23.4253 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z -1.000330 0.163515 -0.836815 + + | dipole moment | = 0.8368 a.u. = 2.1270 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.281412 -5.281412 + yy 4.094930 -7.335373 -3.240443 + zz 2.066827 -6.386450 -4.319623 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.280493 + anisotropy= 1.768506 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.23421469 H = -6.37331 eV + LUMO : 0.03051567 H = +0.83037 eV + HOMO-LUMO gap: 0.26473036 H = +7.20368 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.05 seconds + total wall-time : 0.05 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 15:36:02.560 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.6754E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1770E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 3 + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/job.start b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/job.start new file mode 100644 index 0000000..5addc8a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 15:36:02 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/jobex.out b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/jobex.out new file mode 100644 index 0000000..4a77e93 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/jobex.out @@ -0,0 +1,3 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/mos new file mode 100644 index 0000000..6e2a065 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/mos @@ -0,0 +1,114 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -76.3442909798 a.u. +# + 1 a eigenvalue=-.18753011292579D+02 nsaos=18 +0.98889720061752D+00-.39439263601460D-010.20843251735720D-01-.72941850423825D-16 +-.50594323495794D-160.19003565050053D-020.47386817430598D-160.19198404090169D-15 +-.27512880363983D-02-.29962928836233D-070.34423330448693D-160.13171087044097D-15 +-.13424436883707D-17-.27181889627534D-05-.23797875574408D-03-.38472773214099D-02 +-.23797875574386D-03-.38472773214104D-02 + 2 a eigenvalue=-.90359370612529D+00 nsaos=18 +0.27613520415728D+000.55109976650459D+000.31973926940690D+00-.16530008209127D-13 +0.18857094705171D-13-.14625862674689D+000.61037067189175D-15-.18881994763315D-12 +-.41009788522806D-010.71720156843497D-020.43528545649545D-150.74919301854990D-14 +-.33887444146949D-15-.16359761412034D-010.18549983871615D+00-.49313768356936D-02 +0.18549983871616D+00-.49313768363807D-02 + 3 a eigenvalue=-.47297458860824D+00 nsaos=18 +0.36958184010201D-14-.13030931926642D-120.62735874878624D-12-.35104329938648D-13 +0.51360511492559D+000.19580820255542D-13-.90042757772706D-140.22994602069228D+00 +-.20568915052335D-12-.32858685999197D-13-.68089675277006D-17-.34148911210804D-01 +0.10494171984405D-14-.81678513808048D-130.32267930601068D+000.78099300501455D-01 +-.32267930601096D+00-.78099300502052D-01 + 4 a eigenvalue=-.31052069976401D+00 nsaos=18 +0.11739732627024D+000.23504480120467D+000.34736539022877D+000.51564004802107D-13 +-.21836405618680D-130.54518217017833D+000.34214276377342D-130.16368230437090D-12 +0.37030761609880D+00-.25861412037313D-01-.28900493109774D-14-.62223713961192D-14 +0.24702462297910D-14-.47323320051813D-03-.18731043996945D+00-.57667685482890D-01 +-.18731043996935D+00-.57667685482325D-01 + 5 a eigenvalue=-.23421468790636D+00 nsaos=18 +-.45484449540112D-140.20816681711722D-14-.62200244954624D-130.63620368180800D+00 +0.13141583192478D-13-.42382763965065D-130.51517645465130D+00-.29118213611503D-13 +0.18492152253913D-140.15612511283791D-14-.26029842598105D-010.16535724256739D-15 +-.72164496600635D-150.88763631861388D-150.98761276934312D-130.69111383282916D-14 +0.10859368959615D-13-.13725132141928D-13 + 6 a eigenvalue=0.30515672917045D-01 nsaos=18 +-.11091883766863D+00-.20526540014421D+00-.93862187977776D+000.16934153732051D-13 +0.58800291137350D-120.26877741641833D+00-.17055692795587D-130.26349661351227D-12 +0.33857306361580D+00-.10839403123714D-010.54435622676152D-14-.15246382761413D-13 +-.13877787807814D-140.40991308499204D-020.15109408113725D+000.80028548605952D+00 +0.15109408113589D+000.80028548606380D+00 + 7 a eigenvalue=0.10948399580714D+00 nsaos=18 +0.22785283760869D-120.98876730059610D-12-.57527675600472D-12-.53481874062292D-14 +0.40461007672081D+00-.56679805412441D-120.26307290430133D-130.61351954962251D+00 +0.66164247270369D-120.26290469333199D-130.87029129352366D-14-.98464915650364D-02 +-.13238395876961D-130.45755060677097D-13-.15748194034132D+00-.12556149606296D+01 +0.15748194034371D+000.12556149606272D+01 + 8 a eigenvalue=0.53360642055850D+00 nsaos=18 +-.20637565543435D-12-.13255596919872D-110.21203153830684D-11-.54079519066005D-13 +0.30668868269162D+000.33588740720593D-120.86737149834444D-130.56248772038866D+00 +-.13578865575470D-110.17811575262342D-12-.51765619371769D-140.72766985925489D-01 +0.75265343788013D-140.43820691102335D-12-.10423663920542D+010.80632980015150D+00 +0.10423663920509D+01-.80632980015022D+00 + 9 a eigenvalue=0.62033538638150D+00 nsaos=18 +-.11477564176554D+00-.38004496262050D+00-.62914903344188D-010.94417529350466D-13 +-.77126024644690D-120.42366370272914D+00-.13061079995325D-120.14565368386170D-11 +0.30720996884762D+00-.11291405026578D-01-.20695251068403D-140.13854536719994D-12 +0.40106806764584D-14-.66408667600547D-010.10794421312195D+01-.57182593103108D+00 +0.10794421312218D+01-.57182593103343D+00 + 10 a eigenvalue=0.86085595563330D+00 nsaos=18 +0.67779115653366D-130.27144952952085D-12-.18762769116165D-13-.96540848715701D+00 +-.13319839362338D-120.76338935173226D-120.10352060265762D+010.11751469894761D-12 +-.96456176379434D-12-.27967537140350D-140.32896587332682D-02-.66747792590552D-14 +-.25379004453541D-140.14797191250082D-13-.12365108936763D-12-.18440804439024D-12 +-.22404300636936D-120.48239190419963D-13 + 11 a eigenvalue=0.87653287713613D+00 nsaos=18 +-.15756512782297D+00-.73580339340903D+000.55766441644841D+00-.77342125759383D-12 +-.77100819441273D-12-.82031830052125D+000.82268393486462D-120.13085985040838D-11 +0.10566966656162D+010.26315363022569D-020.29308153126628D-140.73518108269316D-13 +0.70950190167451D-15-.23875966396280D-010.25026061911861D+00-.80277440352596D-01 +0.25026061911939D+00-.80277440352355D-01 + 12 a eigenvalue=0.10192101316514D+01 nsaos=18 +0.92452929979412D-120.54300729545965D-11-.81720408946209D-110.10469077646622D-12 +-.95328313908416D+00-.59541655628459D-12-.10291896336382D-120.16157921446313D+01 +0.17204342973334D-110.33103134511539D-130.87120595817127D-140.49766261132950D-01 +-.13523717249505D-130.22048712848441D-13-.19280826774292D+00-.76983581276184D+00 +0.19280826774414D+000.76983581276583D+00 + 13 a eigenvalue=0.11113657479002D+01 nsaos=18 +0.27180435489409D+000.17388771072004D+01-.29240572070461D+01-.15421651248998D-12 +0.25838286752317D-11-.34787520485583D+000.14922947536961D-12-.39804471063994D-11 +0.10556932792643D+01-.49773748423195D-020.10093787273464D-130.74692089015156D-13 +-.11890150447658D-13-.93265423346788D-010.60347329732894D+000.53283437670062D+00 +0.60347329732975D+000.53283437669345D+00 + 14 a eigenvalue=0.24803903390613D+01 nsaos=18 +0.47173739002440D-020.45036154572713D-01-.11659117643643D+00-.20311394745330D-14 +-.22935739611252D-130.15945209438743D-010.17295112008474D-140.55477910270276D-13 +0.75384264093368D-010.98017496202159D+000.12616790095135D-13-.59769503674455D-12 +-.83952643668019D-130.19535058336800D+000.73580593799283D-010.36867948391053D-02 +0.73580593799427D-010.36867948390935D-02 + 15 a eigenvalue=0.24982901503897D+01 nsaos=18 +0.35090711532262D-140.22775907882236D-13-.37976349495650D-13-.26003504904892D-14 +-.10643421747830D-13-.47066097221861D-140.37155608451078D-140.24891153714950D-13 +0.10846358533545D-130.84970225300296D-130.67446048745978D-140.76904631278069D-15 +0.10000000000000D+010.37486290113686D-140.55762415084731D-14-.21808253208128D-13 +-.33875896879310D-150.43243495129143D-13 + 16 a eigenvalue=0.25295846485505D+01 nsaos=18 +-.19663361650740D-14-.13098449733705D-130.24288297068020D-130.19742942598285D-01 +0.66144733235568D-140.25087354069142D-140.10007932674890D-01-.15565426164856D-13 +-.72148233568048D-14-.14668821712860D-130.99965575346703D+00-.26127471518533D-14 +-.65229870896882D-140.90873489289045D-14-.18509499488673D-140.11170921230142D-13 +0.45250261870855D-14-.33071947415884D-13 + 17 a eigenvalue=0.28480831018774D+01 nsaos=18 +0.27602049064338D-010.30018435494649D+00-.84183834826587D+00-.12560455603121D-13 +-.85502845711260D-13-.51816645918668D-010.85294916844541D-140.10685096230277D-11 +0.49628092991277D+00-.19977021414305D+00-.10406485677713D-13-.28462794341523D-11 +0.11767961874373D-130.10346886620589D+010.60104049565218D+00-.84100493463203D-02 +0.60104049565486D+00-.84100493472074D-02 + 18 a eigenvalue=0.29901364821476D+01 nsaos=18 +0.51520793628061D-130.61865116860719D-12-.18328690907192D-11-.81656049644663D-14 +0.62541224709457D-01-.91815243400032D-130.50795825577001D-14-.60077699874585D+00 +0.11571604231498D-110.28747070969696D-140.24509273030417D-140.11049951872173D+01 +-.63932007609287D-150.27551953558253D-110.64049503052317D+00-.11191827567892D+00 +-.64049503052021D+000.11191827567868D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/statistics b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/statistics new file mode 100644 index 0000000..bb859ba --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 15:36:02 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 3.00446991731 + total energy : -76.343982708745 + one-electron energy : -123.01789253576 + two-electron energy : 37.485496157120 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 0.99999966 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.858315074953E-05 + norm of simple difference density : 0.864544774615E-05 + norm of density matrix : 3.00446888152 + total energy : -76.343982708764 + one-electron energy : -123.01789247579 + two-electron energy : 37.485496097134 + energy increment : -0.1899E-10 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 0.99999960 1.2110083 + accerr= 2.590 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.517 + + norm of difference density matrix : 0.500727535115E-06 + norm of simple difference density : 0.188410371808E-05 + norm of density matrix : 3.00446873019 + total energy : -76.344290979773 + one-electron energy : -123.01789169215 + two-electron energy : 37.485187042484 + energy increment : 0.000 + damping factor ttr : 0.1500 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/time.stat b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/time.stat new file mode 100644 index 0000000..f945822 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-01-976318-16254/time.stat @@ -0,0 +1,73 @@ +scf_energy + ridft ended normally + +real 0m0.057s +user 0m0.046s +sys 0m0.009s + +gradient + rdgrad ended normally + +real 0m0.037s +user 0m0.031s +sys 0m0.005s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.012s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.041s +sys 0m0.010s + + +gradient + rdgrad ended normally + +real 0m0.039s +user 0m0.030s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.008s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.037s +sys 0m0.014s + + +gradient + rdgrad ended normally + +real 0m0.041s +user 0m0.031s +sys 0m0.010s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.050s +user 0m0.040s +sys 0m0.010s + + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/control new file mode 100644 index 0000000..1871645 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/coord new file mode 100644 index 0000000..f4ad82b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/coord @@ -0,0 +1,34 @@ +$coord + 0.00000000000000 0.00000000000000 0.11804027217199 o + 0.00000000000000 1.35307653429132 -0.93682030744396 h + 0.00000000000000 -1.35307653429132 -0.93682030744396 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.71568 + 2 f 1.0000000000000 stre 1 3 val= 1.71568 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 + Values of frozen coordinates + 1.71567682 + 1.71567682 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.71568 + 2 k 1.0000000000000 stre 1 3 val= 1.71568 + 3 k 1.0000000000000 bend 3 2 1 val= 104.11993 + 4 f 1.0000000000000 stre 1 2 val= 1.71568 + 5 f 1.0000000000000 stre 1 3 val= 1.71568 + 3 non zero eigenvalues of BmBt + 1 0.832639464 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/mos new file mode 100644 index 0000000..13eb659 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-584309-42199/mos @@ -0,0 +1,34 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.20670442433815D+02 nsaos=18 +-.98753364986710D+000.42956495816213D-01-.79276052659760D-02-.34881399080335D-19 +-.12975001232353D-16-.47018305655596D-02-.23486506563965D-19-.62686166949254D-16 +-.25514362240778D-020.42836753446158D-050.00000000000000D+000.82399365108898D-17 +0.00000000000000D+00-.34420300752825D-04-.79587296416372D-02-.52926814936093D-02 +-.79587296416371D-02-.52926814936093D-02 + 2 a eigenvalue=-.12606375318731D+01 nsaos=18 +0.29203013933481D+000.58480340053136D+000.40338823445736D+00-.69679860992518D-15 +-.68952111304603D-150.18323406789849D-01-.46917169486460D-15-.48544167685502D-15 +0.55383507517453D-02-.16452719751918D-040.00000000000000D+000.55511151231258D-16 +0.00000000000000D+000.13220132631752D-030.59238479816965D-010.36276435687258D-01 +0.59238479816966D-010.36276435687260D-01 + 3 a eigenvalue=-.68460098298270D+00 nsaos=18 +0.31439573519616D-150.98946282263948D-16-.92141704475218D-16-.67599939772122D-14 +0.54113355815175D+00-.49156234426256D-14-.45516707214782D-140.36407654456705D+00 +-.32416270652798D-14-.21684043449710D-170.00000000000000D+00-.30113584201685D-04 +0.00000000000000D+000.17347234759768D-160.16226422226166D+000.13893511319703D+00 +-.16226422226166D+00-.13893511319703D+00 + 4 a eigenvalue=-.63735695758771D+00 nsaos=18 +0.30973474847929D-010.86584990436839D-010.59672636413690D-010.21731952425683D-13 +0.34034546892334D-140.65164145319661D+000.14632659719814D-130.23389462612106D-14 +0.43770463387514D+00-.40094444087480D-050.00000000000000D+00-.17347234759768D-16 +0.00000000000000D+000.32216793127340D-04-.50012382710881D-01-.44965412539858D-01 +-.50012382710886D-01-.44965412539862D-01 + 5 a eigenvalue=-.62276862951455D+00 nsaos=18 +-.70801042984242D-15-.22065346458293D-14-.15199967220242D-140.68525719367273D+00 +0.51892332961542D-14-.20338248456438D-130.46140057456216D+000.34913342537264D-14 +-.13666885674797D-130.11116686572530D-180.00000000000000D+00-.28877605436129D-18 +0.00000000000000D+00-.89325092221484D-180.33301275667947D-140.29053746432093D-14 +-.72487249837942D-170.48651711846670D-16 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/GEO_OPT_CONVERGED b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/GEO_OPT_CONVERGED new file mode 100644 index 0000000..242b50e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + + energy change : actual value = 0.5500E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.5956E-06 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 15:36:03 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/ScanMaker/004_relaxed_scan_ridft/run/job_2021-12-20-14-36-02-653669-76369 + +job.start file had been created with details about the job type: + +Mon 20 Dec 15:36:02 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/control new file mode 100644 index 0000000..b9bc104 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = -.51117297E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y -0.00000000000019 z -0.81928728930828 a.u. + | dipole | = 2.0824363140 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.81514317894949E-06 +$subenergy Etot E1 Ej Ex Ec En +-76.33498018952 -123.8983972948 47.27828381953 -9.035889754460 -.3683849677310 9.689408007957 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/converged b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/converged new file mode 100644 index 0000000..9057017 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -76.3349801844 +$convinfo + energy change : actual value = 0.5500E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.5956E-06 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/coord new file mode 100644 index 0000000..7e3068c --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 0.00000000000000 0.09889994156282 o + 0.00000000000000 1.37497743829021 -0.92725014213937 h + 0.00000000000000 -1.37497743829021 -0.92725014213937 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.71568 + 2 f 1.0000000000000 stre 1 3 val= 1.71568 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.71568 + 2 k 1.0000000000000 stre 1 3 val= 1.71568 + 3 k 1.0000000000000 bend 3 2 1 val= 106.53180 + 4 f 1.0000000000000 stre 1 2 val= 1.71568 + 5 f 1.0000000000000 stre 1 3 val= 1.71568 + 3 non zero eigenvalues of BmBt + 1 0.832639464 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/custodian.json b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/custodian.json new file mode 100644 index 0000000..b1138a6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/energy b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/energy new file mode 100644 index 0000000..d08e7c5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.33484319755 76.14371331024 -152.47855650779 + 2 -76.33493522742 76.14083184599 -152.47576707341 + 3 -76.33498018985 76.13690464864 -152.47188483850 + 4 -76.33498018441 76.13670762132 -152.47168780572 + 5 -76.33498018952 76.13680611787 -152.47178630739 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/gradient b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/gradient new file mode 100644 index 0000000..8cd36dd --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/gradient @@ -0,0 +1,30 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -76.3348431976 |dE/dxyz| = 0.149991 + 0.00000000000000 0.00000000000000 0.11804027217199 o + 0.00000000000000 1.35307653429132 -0.93682030744396 h + 0.00000000000000 -1.35307653429132 -0.93682030744396 h + 0.55830930315169D-12 -.11427633821562D-12 -.94833953987227D-01 + 0.46465080902081D-13 -.67130601044838D-01 0.47384977970503D-01 + -.81109309222203D-13 0.67130601044853D-01 0.47384977970665D-01 + cycle = 2 SCF energy = -76.3349352274 |dE/dxyz| = 0.149816 + 0.00000000000000 0.00000000000000 0.11000897103234 o + 0.00000000000000 1.36238272432170 -0.93280465687413 h + 0.00000000000000 -1.36238272432170 -0.93280465687413 h + 0.32710887481339D-12 -.32894495088976D-12 -.95611881864272D-01 + -.41361365391714D-13 -.66100108027714D-01 0.47774121402755D-01 + 0.29994668365640D-13 0.66100108027522D-01 0.47774121402999D-01 + cycle = 3 SCF energy = -76.3349801899 |dE/dxyz| = 0.149652 + 0.00000000000000 0.00000000000000 0.09919118109150 o + 0.00000000000000 1.37465130071242 -0.92739576190371 h + 0.00000000000000 -1.37465130071242 -0.92739576190371 h + -.19097047226280D-12 0.18298332425580D-12 -.96636358792497D-01 + -.48570527504471D-13 -.64784093906483D-01 0.48287017093259D-01 + -.43341228158091D-13 0.64784093906552D-01 0.48287017093361D-01 + cycle = 4 SCF energy = -76.3349801844 |dE/dxyz| = 0.149656 + 0.00000000000000 0.00000000000000 0.09889820900110 o + 0.00000000000000 1.37497937780714 -0.92724927585851 h + 0.00000000000000 -1.37497937780714 -0.92724927585851 h + -.76319293959170D-13 -.47828808175701D-13 -.96669493493030D-01 + 0.20501993704206D-13 -.64751328048945D-01 0.48303607457347D-01 + -.14712766979197D-13 0.64751328048936D-01 0.48303607457425D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/hessapprox b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/hessapprox new file mode 100644 index 0000000..f8e2280 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.157565864330D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/job.last b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/job.last new file mode 100644 index 0000000..562c39b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/job.last @@ -0,0 +1,776 @@ + +OPTIMIZATION CYCLE 4 +Mon 20 Dec 15:36:03 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:03.269 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 4.776656448 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 55 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 9.68940749503 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 5.684341886080801E-014 + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Overall gridpoints after grid construction = 13726 + + Integrated ground state density : 9.999997912076058 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.7631929D-13 0.2050199D-13 -0.1471277D-13 +dE/dy -0.4782881D-13 -0.6475133D-01 0.6475133D-01 +dE/dz -0.9666949D-01 0.4830361D-01 0.4830361D-01 + + resulting FORCE (fx,fy,fz) = (-.705D-13,-.573D-13,-.623D-04) + resulting MOMENT (mx,my,mz) = (-.111D-12,-.129D-13,-.484D-13) + + + exx = 0.000000 eyy = -0.178063 ezz = -0.099139 + eyz = -0.000000 exz = -0.000000 exy = 0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.96669493E-01 (atom 1 o ) + gradient norm : 0.14965606 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 15:36:03.298 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:03.322 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.09889821 o 8.000 0 + 0.00000000 1.37497938 -0.92724928 h 1.000 0 + 0.00000000 -1.37497938 -0.92724928 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.01592903 + center of nuclear charge: 0.00000000 0.00000000 -0.10633129 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of -8.079590910640311E-002 + and value of 1.71567681982319 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of -8.079590910645394E-002 + and value of 1.71567681982319 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.09889820900110 + 2 h 0.00000000000000 1.37497937780714 -0.92724927585851 + 3 h 0.00000000000000 -1.37497937780714 -0.92724927585851 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o -0.00000000000008 -0.00000000000005 -0.09666949349303 + 2 h 0.00000000000002 -0.06475132804894 0.04830360745735 + 3 h -0.00000000000001 0.06475132804894 0.04830360745742 + ************************************************************************* + + norm of actual CARTESIAN gradient: 1.49656E-01 + norm of actual INTERNAL gradient: 5.95629E-07 + + ENERGY = -76.3349801844 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 86141775520226.8 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000004 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 3.780191E-06 + Iteration 2 residual norm 4.333455E-12 + Transformation converged + Residual norm: 4.333455E-12 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000000 0.0000010 + RMS of displacement yes 0.0000022 0.0005000 + RMS of gradient yes 0.0000003 0.0005000 + MAX displacement yes 0.0000038 0.0010000 + MAX gradient yes 0.0000006 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.02 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 15:36:03.329 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:03.349 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.09889994 o 8.000 0 + 0.00000000 1.37497744 -0.92725014 h 1.000 0 + 0.00000000 -1.37497744 -0.92725014 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.01592759 + center of nuclear charge: 0.00000000 0.00000000 -0.10633008 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 9.68940800796 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 55 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 3536 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -76.334800044283 -123.89829238 37.874084325 0.000D+00 0.175D-09 + Exc = -9.40408073501 Coul = 47.2781650601 + N = 9.9996469821 + current damping = 0.300 + + max. resid. norm for Fia-block= 9.414D-06 for orbital 3a + max. resid. fock norm = 1.550D-05 for orbital 14a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.334800044326 -123.89848021 37.874272156 0.421D-04 0.111D-09 + Exc = -9.40410583763 Coul = 47.2783779940 + N = 9.9996469573 + current damping = 0.300 + + Norm of current diis error: 0.35184E-04 + max. resid. norm for Fia-block= 3.739D-06 for orbital 3a + max. resid. fock norm = 4.124D-06 for orbital 11a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 13726 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.334980189522 -123.89839729 37.874009097 0.801D-05 0.103D-09 + Exc = -9.40427472219 Coul = 47.2782838195 + N = 9.9999979121 + current damping = 0.350 + + Norm of current diis error: 0.43833E-05 + max. resid. norm for Fia-block= 5.424D-07 for orbital 4a + max. resid. fock norm = 8.151D-07 for orbital 14a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.33498018952 | + ------------------------------------------ + : kinetic energy = 76.13680611787 : + : potential energy = -152.47178630739 : + : virial theorem = 1.99740388913 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -18.74273 -0.92430 -0.49489 -0.30904 -0.23832 + eV -510.0197 -25.1516 -13.4668 -8.4095 -6.4850 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.04377 0.12462 0.57853 0.67446 0.86072 + eV 1.1910 3.3912 15.7426 18.3531 23.4216 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -1.063301 0.244013 -0.819287 + + | dipole moment | = 0.8193 a.u. = 2.0824 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.209389 -5.209389 + yy 3.781126 -7.016662 -3.235536 + zz 1.797835 -6.129313 -4.331478 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.258801 + anisotropy= 1.712880 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.23831856 H = -6.48498 eV + LUMO : 0.04376925 H = +1.19102 eV + HOMO-LUMO gap: 0.28208781 H = +7.67600 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.05 seconds + total wall-time : 0.05 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 15:36:03.391 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = 0.5500E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.5956E-06 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/job.start b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/job.start new file mode 100644 index 0000000..5addc8a --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 15:36:02 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/jobex.out b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/mos new file mode 100644 index 0000000..9cf79d0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/mos @@ -0,0 +1,114 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -76.3349801895 a.u. +# + 1 a eigenvalue=-.18742731021299D+02 nsaos=18 +0.98883350097377D+00-.39675763468688D-010.21042466243358D-01-.45952039427445D-16 +0.29578644043528D-160.19161668295714D-020.83501951154653D-16-.41064046472847D-16 +-.24630618896475D-02-.95468640290218D-05-.12934613600789D-160.14858751534954D-15 +0.46548892462284D-180.11299167387821D-030.17478297567907D-03-.41036523750138D-02 +0.17478297567899D-03-.41036523750135D-02 + 2 a eigenvalue=-.92429605132337D+00 nsaos=18 +0.27540156908425D+000.54976582498298D+000.29033469334744D+000.42589180310842D-15 +-.17296433111724D-13-.15380219332945D+00-.26663513729492D-150.10961593300261D-12 +-.32907271812618D-010.69395151371595D-02-.49041972888588D-16-.34983379752350D-14 +0.80566812160650D-16-.17724473507006D-010.19925277693675D+00-.51671395295948D-02 +0.19925277693676D+00-.51671395291975D-02 + 3 a eigenvalue=-.49489092464916D+00 nsaos=18 +0.59705904234478D-140.91521484663045D-13-.34530361980054D-120.27810628050782D-14 +0.52121121131685D+000.72466243372338D-150.17571248324570D-150.21287051627883D+00 +0.12333704534308D-12-.24160337104134D-140.97145115665064D-16-.36118472432545D-01 +0.42684269981006D-160.64782495063955D-140.32980489614957D+000.68192120001680D-01 +-.32980489614942D+00-.68192120001362D-01 + 4 a eigenvalue=-.30904001958844D+00 nsaos=18 +0.11624769476404D+000.23285418659617D+000.34911854066951D+00-.18797205300639D-14 +-.67519087523918D-140.55374672256367D+00-.11219776779900D-14-.11359601109087D-12 +0.37692282106496D+00-.27877559382641D-010.16678842542376D-150.54951723994093D-14 +-.40244046944986D-15-.96913122865719D-03-.17761842343302D+00-.46399201801135D-01 +-.17761842343308D+00-.46399201801439D-01 + 5 a eigenvalue=-.23831855645452D+00 nsaos=18 +0.67475322204635D-150.13140530330524D-150.98449894070374D-140.63534409215199D+00 +-.67947086469032D-150.16360610782806D-150.51604112282785D+000.83669043938729D-14 +-.26500882651520D-140.57733765684853D-17-.27783510013420D-01-.24758738637530D-15 +0.50792703376601D-140.82904196745462D-16-.80164282330319D-14-.12966190621189D-13 +0.11235045012381D-140.38495682336270D-14 + 6 a eigenvalue=0.43769251445372D-01 nsaos=18 +-.11183740153821D+00-.20666587658564D+00-.99480010986296D+000.69791855671422D-14 +-.34412510401723D-120.23884284944354D+00-.12917997834622D-14-.12663245449485D-13 +0.30784091181165D+00-.99384587449286D-02-.58113236445223D-150.21520122312627D-14 +-.67584826624056D-140.60279531676646D-020.12745590727415D+000.83628637116498D+00 +0.12745590727514D+000.83628637116229D+00 + 7 a eigenvalue=0.12462435002049D+00 nsaos=18 +-.14491117866757D-12-.70414261154542D-120.74845967042087D-12-.81931868180611D-14 +0.38080551251305D+000.33781707430777D-120.20003323214380D-140.60761560181206D+00 +-.64408681334725D-120.59275925940865D-15-.12332555736376D-14-.13024660039958D-01 +0.46550362182788D-15-.90945578779447D-14-.12268435638832D+00-.13615015078849D+01 +0.12268435638644D+000.13615015078863D+01 + 8 a eigenvalue=0.57852628449629D+00 nsaos=18 +0.17992285385407D-120.10326898202784D-11-.15171145546826D-110.15201777248480D-13 +0.31951279344445D+00-.35369015481617D-12-.18826527417525D-130.73341103718951D+00 +0.80564447040423D-120.24942732193741D-140.63137126423842D-150.73300784236316D-01 +-.15623657838324D-15-.22673399810132D-13-.10953267691647D+010.66858460614489D+00 +0.10953267691660D+01-.66858460614513D+00 + 9 a eigenvalue=0.67445781390771D+00 nsaos=18 +-.12535762515450D+00-.40887072925224D+00-.24762034729750D+00-.15890067039948D-13 +0.82486885140387D-120.43081771904958D+000.18197249262997D-13-.10102914809722D-11 +0.38116256858984D+00-.17256467507659D-01-.41980308118639D-15-.39636793622106D-13 +-.86597395920762D-14-.73526071791793D-010.11385442053122D+01-.50389565741474D+00 +0.11385442053116D+01-.50389565741421D+00 + 10 a eigenvalue=0.86072062223097D+00 nsaos=18 +0.77368667028566D-140.29726221484339D-130.91593399531575D-15-.96593657988143D+00 +0.39547406906025D-140.43243186809150D-130.10347732637123D+010.98460346618243D-14 +-.75328632220817D-130.16805133673525D-160.39896041373653D-020.23507766916400D-14 +-.77715611723761D-150.34668448667396D-14-.55358495565372D-130.27538518340697D-13 +-.21024848528839D-13-.77431550754570D-14 + 11 a eigenvalue=0.87238486563070D+00 nsaos=18 +-.13656669419861D+00-.60516974792985D+000.31352619201961D+00-.55330739989756D-13 +0.63722239580553D-12-.84507272230478D+000.58852228645989D-13-.10893476741557D-11 +0.11313074380165D+010.12022066840902D-020.11449174941447D-15-.46958900425780D-13 +-.48572257327351D-15-.25322601444269D-010.28326707569653D+00-.29034202096839D-01 +0.28326707569595D+00-.29034202097140D-01 + 12 a eigenvalue=0.10223891591932D+01 nsaos=18 +-.79239370591984D-12-.46354909220525D-110.69999791968840D-11-.10850853343709D-14 +-.95976906501580D+000.35548336517445D-12-.15192656747150D-140.16398298938781D+01 +-.11871657600409D-110.85267400389668D-14-.11075711111368D-140.40022087143401D-01 +0.28380781232249D-150.33481737592906D-13-.16005128784980D+00-.87062915776076D+00 +0.16005128784909D+000.87062915775720D+00 + 13 a eigenvalue=0.11017141811599D+01 nsaos=18 +0.28075290473162D+000.17929104783197D+01-.31009917952106D+01-.52701546539485D-14 +-.21640377053325D-11-.27294083730034D+000.69502467980583D-140.34379396788529D-11 +0.97493954602407D+00-.10503958818766D-01-.51426954776203D-15-.25611156355864D-13 +0.16622123368046D-14-.86001436036118D-010.57910137053888D+000.59944398203468D+00 +0.57910137053845D+000.59944398204057D+00 + 14 a eigenvalue=0.24730582941721D+01 nsaos=18 +0.41893511896867D-020.45454413495908D-01-.13923842178981D+00-.24469111467852D-15 +-.14168990958817D-130.21012375321174D-010.63952589840045D-150.35491981532562D-13 +0.83947149655467D-010.98805951344263D+000.67615713230157D-14-.22304091895891D-13 +0.17301411328069D-130.15039432111109D+000.86930134255496D-010.60166567360812D-02 +0.86930134255498D-010.60166567361686D-02 + 15 a eigenvalue=0.24853229489207D+01 nsaos=18 +-.25716699548952D-14-.10479471294639D-130.30969964006505D-14-.37717225176426D-14 +0.10398905702922D-150.56647191820115D-14-.38738543622907D-15-.16353951118607D-14 +0.10958844508940D-14-.16888183559938D-130.60132454571260D-13-.62806253922349D-16 +0.10000000000000D+01-.59432439438595D-140.65741005304473D-140.18107006372796D-14 +0.65216115927719D-14-.29924217129825D-14 + 16 a eigenvalue=0.25219490551008D+01 nsaos=18 +-.24286128663675D-16-.17639969346339D-15-.10404004047171D-140.21514270096930D-01 +-.95950762005378D-15-.13498317047445D-150.10213121956885D-010.22134120758981D-14 +0.42457357074532D-15-.69180772221955D-140.99960600219795D+000.23261294236369D-15 +-.59891509868709D-130.10972125985553D-150.45601543374740D-15-.23491272945972D-14 +-.39096330339827D-150.40197473171258D-14 + 17 a eigenvalue=0.28981273382627D+01 nsaos=18 +0.22900578911105D-010.29596327199272D+00-.99830481412782D+000.29214088950860D-15 +-.68672699550409D-13-.29005799795883D-01-.27255537721852D-150.27412314701710D-12 +0.55223350104133D+00-.15198708992588D+00-.13677010542346D-14-.20539233519162D-12 +0.30646265812422D-140.10603180183718D+010.69317275734548D+000.91137963873760D-02 +0.69317275734569D+000.91137963878020D-02 + 18 a eigenvalue=0.30519391998955D+01 nsaos=18 +0.15760528313594D-130.14888190635258D-12-.40129252421064D-120.11903496311013D-14 +0.37091436453958D-01-.20407984642673D-13-.73769389019791D-15-.70162599164674D+00 +0.16847391336507D-12-.92976921999477D-14-.24043419060947D-150.11305377826634D+01 +0.58537321533879D-160.19043318448882D-120.73119422230133D+00-.91409596631397D-01 +-.73119422230102D+000.91409596631555D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/statistics b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/statistics new file mode 100644 index 0000000..a6729de --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 15:36:03 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 3.00546939703 + total energy : -76.334800044283 + one-electron energy : -123.89829237734 + two-electron energy : 37.874084325101 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000012 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.420904567551E-04 + norm of simple difference density : 0.422437591401E-04 + norm of density matrix : 3.00547299291 + total energy : -76.334800044326 + one-electron energy : -123.89848020865 + two-electron energy : 37.874272156372 + energy increment : -0.4336E-10 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000004 0.67329171 + accerr= 2.182 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.589 + + norm of difference density matrix : 0.801461427075E-05 + norm of simple difference density : 0.161134100213E-04 + norm of density matrix : 3.00547048177 + total energy : -76.334980189522 + one-electron energy : -123.89839729481 + two-electron energy : 37.874009097334 + energy increment : -0.1815E-09 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/time.stat b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/time.stat new file mode 100644 index 0000000..44468d2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-02-653669-76369/time.stat @@ -0,0 +1,95 @@ +scf_energy + ridft ended normally + +real 0m0.058s +user 0m0.044s +sys 0m0.013s + +gradient + rdgrad ended normally + +real 0m0.035s +user 0m0.028s +sys 0m0.007s + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.009s +sys 0m0.007s + +scf_energy + ridft ended normally + +real 0m0.062s +user 0m0.043s +sys 0m0.018s + + +gradient + rdgrad ended normally + +real 0m0.044s +user 0m0.034s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.056s +user 0m0.042s +sys 0m0.013s + + +gradient + rdgrad ended normally + +real 0m0.038s +user 0m0.032s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.049s +user 0m0.032s +sys 0m0.016s + + +gradient + rdgrad ended normally + +real 0m0.038s +user 0m0.031s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.017s +user 0m0.012s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.051s +user 0m0.033s +sys 0m0.017s + + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/control new file mode 100644 index 0000000..1871645 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/coord new file mode 100644 index 0000000..48146ef --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/coord @@ -0,0 +1,34 @@ +$coord + 0.00000000000000 0.00000000000000 0.11153952029658 o + 0.00000000000000 1.27855946773410 -0.88522743783698 h + 0.00000000000000 -1.27855946773410 -0.88522743783698 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.62119 + 2 f 1.0000000000000 stre 1 3 val= 1.62119 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 + Values of frozen coordinates + 1.62119051 + 1.62119051 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.62119 + 2 k 1.0000000000000 stre 1 3 val= 1.62119 + 3 k 1.0000000000000 bend 3 2 1 val= 104.11993 + 4 f 1.0000000000000 stre 1 2 val= 1.62119 + 5 f 1.0000000000000 stre 1 3 val= 1.62119 + 3 non zero eigenvalues of BmBt + 1 0.885480843 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/mos new file mode 100644 index 0000000..60bc5ed --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-418380-47717/mos @@ -0,0 +1,34 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.20671731796347D+02 nsaos=18 +-.98703187932492D+000.44991269849999D-01-.66315078623884D-020.17034091543798D-18 +-.74143023816750D-17-.54493302064244D-020.11469474086553D-18-.33599785484800D-16 +-.31185409111939D-020.71006231321416D-050.00000000000000D+000.52041704279304D-17 +0.00000000000000D+00-.57055113676819D-04-.91732685481451D-02-.62681337775162D-02 +-.91732685481453D-02-.62681337775165D-02 + 2 a eigenvalue=-.12619866071014D+01 nsaos=18 +0.29142636078579D+000.58052377603577D+000.40346583955981D+00-.64677110878762D-15 +0.22182235565774D-150.18584364010361D-01-.43548694411421D-15-.22065530766137D-15 +0.50903084611658D-020.68638409208980D-050.00000000000000D+000.11102230246252D-15 +0.00000000000000D+00-.55152515028171D-040.58348478771186D-010.35904152530463D-01 +0.58348478771185D-010.35904152530462D-01 + 3 a eigenvalue=-.68478876203151D+00 nsaos=18 +-.53034751521091D-15-.14327058736546D-14-.62195650520772D-15-.67140096279403D-14 +0.54271779803809D+00-.85480031630709D-14-.45207083246281D-140.36513696447409D+00 +-.59296099040639D-140.73725747729014D-170.00000000000000D+00-.38733031742545D-04 +0.00000000000000D+00-.62450045135165D-160.16114727296141D+000.13803146978300D+00 +-.16114727296141D+00-.13803146978300D+00 + 4 a eigenvalue=-.63634450278316D+00 nsaos=18 +0.29568351066852D-010.83744517331062D-010.58114160795051D-010.23381583298063D-13 +0.68408210588890D-140.65441125895126D+000.15743396884429D-130.45896303993566D-14 +0.43952417938582D+00-.14058533896662D-050.00000000000000D+000.45102810375397D-16 +0.00000000000000D+000.11296350118519D-04-.46047407980476D-01-.41489229183794D-01 +-.46047407980480D-01-.41489229183797D-01 + 5 a eigenvalue=-.62276862951455D+00 nsaos=18 +-.68694810340293D-15-.22293659779536D-14-.15460439973812D-140.68525719367273D+00 +0.53118909589541D-14-.22134802835746D-130.46140057456216D+000.35738052950933D-14 +-.14874186554693D-130.54689895984556D-190.00000000000000D+00-.37910243937405D-18 +0.00000000000000D+00-.43944569009021D-180.33190735848709D-140.28970693953906D-14 +-.48925236821743D-170.50590815982587D-16 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/GEO_OPT_CONVERGED b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/GEO_OPT_CONVERGED new file mode 100644 index 0000000..afd7737 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + + energy change : actual value = -0.4916E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1615E-04 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 15:36:04 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/ScanMaker/004_relaxed_scan_ridft/run/job_2021-12-20-14-36-03-488298-37716 + +job.start file had been created with details about the job type: + +Mon 20 Dec 15:36:03 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/control new file mode 100644 index 0000000..bcb7bf2 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = -.21617694E-08 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000001 y -0.00000000000004 z -0.79684942322916 a.u. + | dipole | = 2.0254045161 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.31812346963514E-05 +$subenergy Etot E1 Ej Ex Ec En +-76.31218602177 -124.8532492639 47.75012553199 -9.087610619313 -.3703198728088 10.24886820222 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/converged b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/converged new file mode 100644 index 0000000..3d9f216 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -76.3121860196 +$convinfo + energy change : actual value = -0.4916E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1615E-04 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/coord new file mode 100644 index 0000000..d002490 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 0.00000000000000 0.07705579558263 o + 0.00000000000000 1.31725301145402 -0.86798557548000 h + 0.00000000000000 -1.31725301145402 -0.86798557548000 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.62119 + 2 f 1.0000000000000 stre 1 3 val= 1.62119 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.62119 + 2 k 1.0000000000000 stre 1 3 val= 1.62119 + 3 k 1.0000000000000 bend 3 2 1 val= 108.68616 + 4 f 1.0000000000000 stre 1 2 val= 1.62119 + 5 f 1.0000000000000 stre 1 3 val= 1.62119 + 3 non zero eigenvalues of BmBt + 1 0.885480843 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/custodian.json b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/custodian.json new file mode 100644 index 0000000..b1138a6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/energy b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/energy new file mode 100644 index 0000000..1edff6b --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.31169829153 76.38628580800 -152.69798409953 + 2 -76.31200995775 76.38119820679 -152.69320816454 + 3 -76.31218552800 76.37363004465 -152.68581557265 + 4 -76.31218601961 76.37317957150 -152.68536559111 + 5 -76.31218602177 76.37315233781 -152.68533835959 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/gradient b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/gradient new file mode 100644 index 0000000..833b669 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/gradient @@ -0,0 +1,30 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -76.3116982915 |dE/dxyz| = 0.306826 + 0.00000000000000 0.00000000000000 0.11153952029658 o + 0.00000000000000 1.27855946773410 -0.88522743783698 h + 0.00000000000000 -1.27855946773410 -0.88522743783698 h + 0.24915195452109D-12 -.42967422375476D-13 -.19416398433170D+00 + -.30497527107541D-13 -.13711749903885D+00 0.97056885834711D-01 + 0.00000000000000D+00 0.13711749903873D+00 0.97056885834984D-01 + cycle = 2 SCF energy = -76.3120099578 |dE/dxyz| = 0.305334 + 0.00000000000000 0.00000000000000 0.09809919598707 o + 0.00000000000000 1.29402414230080 -0.87850727568222 h + 0.00000000000000 -1.29402414230080 -0.87850727568222 h + -.40470611094951D-12 0.44204812829602D-13 -.19370265716694D+00 + 0.23854411870413D-13 -.13593749375767D+00 0.96825269372892D-01 + 0.25908101302382D-13 0.13593749375764D+00 0.96825269372810D-01 + cycle = 3 SCF energy = -76.3121855280 |dE/dxyz| = 0.303224 + 0.00000000000000 0.00000000000000 0.07827902473220 o + 0.00000000000000 1.31593469263302 -0.86859719005478 h + 0.00000000000000 -1.31593469263302 -0.86859719005478 h + -.20162437852309D-12 -.93102267287979D-12 -.19287420710940D+00 + 0.74289161658221D-13 -.13444964415454D+00 0.96412331184491D-01 + -.10739222012590D-12 0.13444964415471D+00 0.96412331184322D-01 + cycle = 4 SCF energy = -76.3121860196 |dE/dxyz| = 0.303099 + 0.00000000000000 0.00000000000000 0.07710363417885 o + 0.00000000000000 1.31720152401888 -0.86800949477811 h + 0.00000000000000 -1.31720152401888 -0.86800949477811 h + -.13230939594159D-11 -.24561146706164D-12 -.19281758667499D+00 + -.39492843076481D-12 -.13437031382250D+00 0.96384172373368D-01 + -.57456023768771D-12 0.13437031382192D+00 0.96384172373391D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/hessapprox b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/hessapprox new file mode 100644 index 0000000..1207d97 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.148212277996D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/job.last b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/job.last new file mode 100644 index 0000000..c3aedc0 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/job.last @@ -0,0 +1,777 @@ + +OPTIMIZATION CYCLE 4 +Mon 20 Dec 15:36:04 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:04.111 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 4.776656448 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 55 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 10.2488830540 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 1.197288934662311E-010 + W A R N I N G + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Overall gridpoints after grid construction = 13728 + + Integrated ground state density : 9.999998623054903 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.1323094D-11 -0.3949284D-12 -0.5745602D-12 +dE/dy -0.2456115D-12 -0.1343703D+00 0.1343703D+00 +dE/dz -0.1928176D+00 0.9638417D-01 0.9638417D-01 + + resulting FORCE (fx,fy,fz) = (-.229D-11,-.827D-12,-.492D-04) + resulting MOMENT (mx,my,mz) = (-.516D-12,0.740D-12,-.237D-12) + + + exx = 0.000000 eyy = -0.353986 ezz = -0.182192 + eyz = 0.000000 exz = 0.000000 exy = 0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.19281759 (atom 1 o ) + gradient norm : 0.30309933 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 15:36:04.139 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:04.162 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.07710363 o 8.000 0 + 0.00000000 1.31720152 -0.86800949 h 1.000 0 + 0.00000000 -1.31720152 -0.86800949 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.02865576 + center of nuclear charge: 0.00000000 0.00000000 -0.11191899 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of -0.165373680451223 + and value of 1.62119051360550 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of -0.165373680451198 + and value of 1.62119051360550 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.07710363417885 + 2 h 0.00000000000000 1.31720152401888 -0.86800949477811 + 3 h 0.00000000000000 -1.31720152401888 -0.86800949477811 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o -0.00000000000132 -0.00000000000025 -0.19281758667499 + 2 h -0.00000000000039 -0.13437031382250 0.09638417237337 + 3 h -0.00000000000057 0.13437031382192 0.09638417237339 + ************************************************************************* + + norm of actual CARTESIAN gradient: 3.03099E-01 + norm of actual INTERNAL gradient: 1.61485E-05 + + ENERGY = -76.3121860196 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 642530742877668. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000109 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 1.089551E-04 + Iteration 2 residual norm 3.402154E-09 + Transformation converged + Residual norm: 3.402154E-09 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000005 0.0000010 + RMS of displacement yes 0.0000629 0.0005000 + RMS of gradient yes 0.0000093 0.0005000 + MAX displacement yes 0.0001090 0.0010000 + MAX gradient yes 0.0000161 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 15:36:04.168 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:04.187 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.07705580 o 8.000 0 + 0.00000000 1.31725301 -0.86798558 h 1.000 0 + 0.00000000 -1.31725301 -0.86798558 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.02869556 + center of nuclear charge: 0.00000000 0.00000000 -0.11195248 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 10.2488682022 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 55 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 3532 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -76.312085598168 -124.85325129 38.292297494 0.000D+00 0.175D-09 + Exc = -9.45783180528 Coul = 47.7501292989 + N = 9.9999338715 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.617D-05 for orbital 2a + max. resid. fock norm = 6.005D-05 for orbital 14a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.312085598897 -124.85324261 38.292288813 0.578D-04 0.111D-09 + Exc = -9.45782931911 Coul = 47.7501181321 + N = 9.9999338697 + current damping = 0.300 + + Norm of current diis error: 0.12110E-04 + max. resid. norm for Fia-block= 3.475D-06 for orbital 4a + max. resid. fock norm = 1.392D-05 for orbital 14a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 13728 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.312186021772 -124.85324926 38.292195040 0.236D-05 0.900D-10 + Exc = -9.45793049212 Coul = 47.7501255320 + N = 9.9999986228 + current damping = 0.350 + + Norm of current diis error: 0.37165E-05 + max. resid. norm for Fia-block= 9.871D-07 for orbital 2a + max. resid. fock norm = 3.181D-06 for orbital 14a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.31218602177 | + ------------------------------------------ + : kinetic energy = 76.37315233781 : + : potential energy = -152.68533835959 : + : virial theorem = 2.00079890669 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -18.73227 -0.94710 -0.51915 -0.30847 -0.24328 + eV -509.7350 -25.7721 -14.1268 -8.3941 -6.6199 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.05590 0.13731 0.63349 0.73823 0.86025 + eV 1.5211 3.7365 17.2384 20.0885 23.4087 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -1.119525 0.322675 -0.796849 + + | dipole moment | = 0.7968 a.u. = 2.0254 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.135193 -5.135193 + yy 3.470311 -6.709785 -3.239474 + zz 1.554299 -5.891076 -4.336777 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.237148 + anisotropy= 1.648528 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.24327553 H = -6.61987 eV + LUMO : 0.05589776 H = +1.52106 eV + HOMO-LUMO gap: 0.29917329 H = +8.14092 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 15:36:04.225 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.4916E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1615E-04 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/job.start b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/job.start new file mode 100644 index 0000000..5918a69 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 15:36:03 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/jobex.out b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/mos new file mode 100644 index 0000000..5251263 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/mos @@ -0,0 +1,114 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -76.3121860218 a.u. +# + 1 a eigenvalue=-.18732267470165D+02 nsaos=18 +0.98875192944391D+00-.39971618790244D-010.21082469144239D-01-.28977497778973D-16 +0.17884683068803D-150.19559233898266D-020.37313983905186D-16-.75654441749912D-16 +-.20893445947635D-02-.89333729675873D-05-.32239262211350D-160.29281081953634D-16 +-.35175197965505D-160.28156567275205D-030.69935830884092D-03-.43399426797658D-02 +0.69935830884089D-03-.43399426797653D-02 + 2 a eigenvalue=-.94709850703329D+00 nsaos=18 +0.27533543357692D+000.54953477087722D+000.25599761974663D+000.11562371045941D-14 +0.56380948188970D-14-.16091296998393D+000.92193181457777D-150.22249393049256D-13 +-.23326770958010D-010.65352110428023D-02-.55043170029021D-15-.80583149122462D-15 +-.56959758571554D-15-.19166485789367D-010.21344252209015D+00-.42997167247798D-02 +0.21344252209015D+00-.42997167247432D-02 + 3 a eigenvalue=-.51914657401107D+00 nsaos=18 +-.11281446646940D-13-.27358128024829D-13-.23083037631177D-130.27107919116079D-15 +0.53025199970279D+00-.23007425234217D-130.44889369789886D-150.19342365549894D+00 +-.11301359762358D-130.13714335218346D-14-.38168825495824D-15-.38076304700799D-01 +0.22874840638856D-170.34678919932441D-150.33709516452167D+000.59682132827174D-01 +-.33709516452164D+00-.59682132827165D-01 + 4 a eigenvalue=-.30847419811465D+00 nsaos=18 +0.11428954543723D+000.22920970632935D+000.34861624468821D+00-.72781407636779D-14 +0.31983679061736D-130.56242088135781D+00-.61640146112318D-14-.68203474077743D-15 +0.38316131633839D+00-.29881528420106D-010.91593399531575D-15-.23245351289592D-14 +0.88817841970013D-15-.15149049658714D-02-.16781103384243D+00-.35371910683110D-01 +-.16781103384242D+00-.35371910683206D-01 + 5 a eigenvalue=-.24327552730799D+00 nsaos=18 +0.75633943552589D-150.14641066137244D-140.24702462297910D-140.63519900466390D+00 +-.53775411315744D-150.70256300777061D-140.51613840286451D+00-.82738982969100D-15 +0.68868521996279D-14-.44322184811207D-15-.29478599050127D-010.72831229651516D-16 +0.44408920985006D-15-.15639616338103D-150.21441182163073D-14-.33705677138229D-14 +0.12299189444676D-14-.26764614829977D-14 + 6 a eigenvalue=0.55897760686575D-01 nsaos=18 +-.11196973228645D+00-.20697182450522D+00-.10430579359534D+010.12490009027033D-14 +0.38644875543226D-140.20909467950218D+000.97144514654701D-150.25952491498611D-13 +0.27308383973194D+00-.86010463808717D-020.10364972768961D-150.11649565690052D-15 +0.51347814888913D-150.81455865005762D-020.10304578404345D+000.86825653586596D+00 +0.10304578404344D+000.86825653586612D+00 + 7 a eigenvalue=0.13731281034765D+00 nsaos=18 +0.13136656990673D-150.34839831745337D-13-.15873027955672D-120.83644549819856D-16 +0.35620920737301D+000.20782464913071D-130.49142282775762D-160.59537378348436D+00 +0.12262318239649D-12-.39878111162943D-140.93818398405665D-16-.16110834055130D-01 +-.46011763044098D-150.29993978914459D-14-.90072966171749D-01-.14646938621421D+01 +0.90072966172082D-010.14646938621420D+01 + 8 a eigenvalue=0.63349446091501D+00 nsaos=18 +-.74772100338270D-13-.10980625702811D-12-.87393590882187D-120.26562591326923D-14 +0.31782621698297D+000.20980688341364D-12-.21473774512117D-140.94124870496231D+00 +0.60278779705439D-12-.17001764274745D-130.12101846574611D-150.73000914201458D-01 +0.29834471335882D-15-.48702554710775D-13-.11586147664906D+010.49747831615364D+00 +0.11586147664926D+01-.49747831615406D+00 + 9 a eigenvalue=0.73823403964393D+00 nsaos=18 +-.13523390373303D+00-.43712742012446D+00-.48191501760281D+00-.17463952108165D-14 +-.51128634456491D-120.42533088906693D+00-.15866031427910D-14-.37171936924342D-12 +0.47362200201487D+00-.24226414624619D-01-.16561338085857D-14-.79518213306232D-13 +0.84673030185782D-15-.81749179641437D-010.12125549092789D+01-.42364499695541D+00 +0.12125549092773D+01-.42364499695453D+00 + 10 a eigenvalue=0.86024731560939D+00 nsaos=18 +0.99681547738317D-150.36056227448178D-140.28204435315038D-14-.96598095654835D+00 +0.13312730963766D-140.10984269049885D-130.10347277257662D+010.99841953390367D-15 +-.15433834765766D-13-.38773780193513D-160.51346832855259D-020.33798113275828D-15 +0.49168568522218D-160.15433617925331D-15-.67584826624056D-140.54795577797417D-15 +-.15126788710518D-14-.33087681899913D-14 + 11 a eigenvalue=0.86561517372946D+00 nsaos=18 +-.11212897373348D+00-.45993294611689D+000.45525171232316D-01-.12476131239225D-13 +-.15635047644259D-12-.86919736455230D+000.12514295155697D-130.10818880085520D-12 +0.11937500017784D+010.25998399635627D-03-.35366674866477D-15-.15016359176358D-13 +0.40592529337857D-15-.23383968807446D-010.29949033742597D+000.37517617669325D-01 +0.29949033742580D+000.37517617669583D-01 + 12 a eigenvalue=0.10269395274687D+01 nsaos=18 +0.20071827415325D-120.11472679115445D-11-.16466206822204D-11-.62075006703473D-15 +-.97157428657336D+00-.94570980457210D-130.69625255395727D-150.16407001850108D+01 +0.22435392071948D-12-.10350087905975D-140.30772030939390D-150.26605003926910D-01 +-.72083206276382D-150.36587928648242D-14-.10445079423400D+00-.98077192800183D+00 +0.10445079423395D+000.98077192800272D+00 + 13 a eigenvalue=0.10929953513223D+01 nsaos=18 +0.28965206789197D+000.18384715151453D+01-.32506497219263D+01-.13897149646186D-14 +0.45982845918339D-12-.19607636521544D+000.82954544444822D-15-.10186494910223D-11 +0.87141138551566D+00-.14374395982113D-01-.14941564008794D-14-.54613859007026D-13 +-.17104384691270D-14-.74544300950433D-010.53708623170977D+000.66539099342059D+00 +0.53708623170936D+000.66539099341955D+00 + 14 a eigenvalue=0.24651600944635D+01 nsaos=18 +0.31326384010862D-020.42489686510138D-01-.16331301842283D+000.75438787161541D-14 +0.89395933281457D-150.27589347280947D-010.32489202300701D-140.43250127591404D-15 +0.91726899809631D-010.99379069814611D+000.32004954242382D-12-.16322623786212D-13 +0.26996024316218D-140.10644719466169D+000.10224851843774D+000.84523984039382D-02 +0.10224851843775D+000.84523984039341D-02 + 15 a eigenvalue=0.24693693252625D+01 nsaos=18 +0.83811538438561D-150.42843333047937D-14-.43159920082303D-14-.14276774207289D-14 +-.69444924432387D-15-.13888629829539D-14-.99269550912773D-150.12042236492654D-14 +0.12490009027033D-15-.26680047060523D-14-.57814864007355D-13-.10396558804439D-15 +0.10000000000000D+01-.33783739694648D-15-.10408340855861D-16-.93349807051002D-15 +-.65052130349130D-150.25434027713794D-14 + 16 a eigenvalue=0.25131119851387D+01 nsaos=18 +-.79634649569060D-15-.13000451409839D-130.50685475781742D-130.23695393290823D-01 +0.14323728899694D-15-.93334628220587D-140.99064737613804D-02-.37089899994272D-15 +-.28770097469741D-13-.31829537954170D-120.99955222336084D+00-.17669359954968D-15 +0.57309680755004D-13-.36939106829760D-13-.30870976348157D-13-.28110711119424D-14 +-.31633441525958D-13-.31539398845956D-14 + 17 a eigenvalue=0.29507644989608D+01 nsaos=18 +0.15392619251342D-010.27308169973125D+00-.11744901394322D+01-.19165392988295D-15 +0.61542799048406D-140.20070408652713D-020.11905946650036D-150.17299340489382D-12 +0.60816800055300D+00-.10313596887299D+000.23342725107337D-14-.33563194377673D-12 +-.79517142074333D-170.10881274920635D+010.80056143057621D+000.29981524764126D-01 +0.80056143057663D+000.29981524764033D-01 + 18 a eigenvalue=0.31112298769654D+01 nsaos=18 +0.76202926288204D-140.11107814378454D-12-.43645793752027D-120.10267569523299D-15 +0.55027670108693D-03-.82319069342669D-15-.19746897284060D-15-.81785786935594D+00 +0.22501861447232D-12-.17154853875832D-130.14133013423041D-150.11606597016067D+01 +0.61481196272972D-160.30977796657636D-120.83865281059197D+00-.61160454169503D-01 +-.83865281059141D+000.61160454169531D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/statistics b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/statistics new file mode 100644 index 0000000..d85de48 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 15:36:04 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 3.00871773073 + total energy : -76.312085598168 + one-electron energy : -124.85325129403 + two-electron energy : 38.292297493646 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 0.99999789 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.578193454264E-04 + norm of simple difference density : 0.581653079683E-04 + norm of density matrix : 3.00871139677 + total energy : -76.312085598897 + one-electron energy : -124.85324261408 + two-electron energy : 38.292288812965 + energy increment : -0.7292E-09 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 0.99999761 1.2400061 + accerr= 2.618 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.513 + + norm of difference density matrix : 0.235842433523E-05 + norm of simple difference density : 0.141013541799E-04 + norm of density matrix : 3.00871055133 + total energy : -76.312186021772 + one-electron energy : -124.85324926386 + two-electron energy : 38.292195039867 + energy increment : -0.3892E-10 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/time.stat b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/time.stat new file mode 100644 index 0000000..5827afd --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-03-488298-37716/time.stat @@ -0,0 +1,95 @@ +scf_energy + ridft ended normally + +real 0m0.059s +user 0m0.047s +sys 0m0.010s + +gradient + rdgrad ended normally + +real 0m0.035s +user 0m0.029s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.006s +sys 0m0.008s + +scf_energy + ridft ended normally + +real 0m0.054s +user 0m0.041s +sys 0m0.013s + + +gradient + rdgrad ended normally + +real 0m0.039s +user 0m0.034s +sys 0m0.004s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.056s +user 0m0.036s +sys 0m0.019s + + +gradient + rdgrad ended normally + +real 0m0.041s +user 0m0.032s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.013s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.055s +user 0m0.041s +sys 0m0.014s + + +gradient + rdgrad ended normally + +real 0m0.037s +user 0m0.031s +sys 0m0.006s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.047s +user 0m0.032s +sys 0m0.013s + + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/control new file mode 100644 index 0000000..1871645 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/control @@ -0,0 +1,71 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/coord new file mode 100644 index 0000000..bc0a667 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/coord @@ -0,0 +1,34 @@ +$coord + 0.00000000000000 0.00000000000000 0.10503876842117 o + 0.00000000000000 1.20404240117688 -0.83363456823000 h + 0.00000000000000 -1.20404240117688 -0.83363456823000 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.52670 + 2 f 1.0000000000000 stre 1 3 val= 1.52670 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 + Values of frozen coordinates + 1.52670421 + 1.52670421 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.52670 + 2 k 1.0000000000000 stre 1 3 val= 1.52670 + 3 k 1.0000000000000 bend 3 2 1 val= 104.11993 + 4 f 1.0000000000000 stre 1 2 val= 1.52670 + 5 f 1.0000000000000 stre 1 3 val= 1.52670 + 3 non zero eigenvalues of BmBt + 1 0.938436367 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/mos new file mode 100644 index 0000000..7fda775 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-248797-15517/mos @@ -0,0 +1,34 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.20673374119911D+02 nsaos=18 +-.98644774734783D+000.47468231330202D-01-.50367649612760D-020.21828118537174D-18 +0.93212599994521D-16-.63108369137654D-020.14697410735207D-180.11233361117306D-15 +-.37618047914884D-020.97859871590148D-050.00000000000000D+00-.12576745200832D-16 +0.00000000000000D+00-.78632621307860D-04-.10583803777053D-01-.74317540567439D-02 +-.10583803777053D-01-.74317540567437D-02 + 2 a eigenvalue=-.12632058272312D+01 nsaos=18 +0.29105421548791D+000.57668280565146D+000.40429098010238D+00-.31877060972687D-16 +0.66309992697264D-160.18613180700554D-01-.21463611595700D-160.16850041675960D-15 +0.43831154160551D-020.39967206525237D-040.00000000000000D+000.85001450322864D-16 +0.00000000000000D+00-.32114554866751D-030.56957967382342D-010.35201339602595D-01 +0.56957967382342D-010.35201339602596D-01 + 3 a eigenvalue=-.68457490001243D+00 nsaos=18 +-.60636144524337D-15-.16444339176216D-14-.10596296014650D-14-.12151727496175D-14 +0.54508592690676D+00-.81153318021339D-14-.81820579198997D-150.36672457774844D+00 +-.56166805586532D-140.10408340855861D-160.00000000000000D+00-.48407263976452D-04 +0.00000000000000D+00-.90205620750794D-160.15976613361177D+000.13690907337747D+00 +-.15976613361177D+00-.13690907337747D+00 + 4 a eigenvalue=-.63529104011017D+00 nsaos=18 +0.28015294872097D-010.80490833376953D-010.56296769199209D-010.47839840057542D-14 +0.66357898678536D-140.65715934288919D+000.32211744573168D-140.43208321154782D-14 +0.44132924974799D+000.21614503508497D-050.00000000000000D+000.58980598183211D-16 +0.00000000000000D+00-.17367742686965D-04-.42256078710658D-01-.38140843557397D-01 +-.42256078710663D-01-.38140843557401D-01 + 5 a eigenvalue=-.62276862951455D+00 nsaos=18 +-.54454469585643D-16-.27193595251555D-15-.18991127395639D-150.68525719367273D+00 +0.11010093619470D-14-.45648091659948D-140.46140057456216D+000.74074044737938D-15 +-.30696465169001D-140.49689027474843D-200.00000000000000D+00-.97776970920455D-19 +0.00000000000000D+00-.39926257995189D-190.61663999765185D-150.53519057636830D-15 +-.38023979205256D-180.63199954262107D-17 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/GEO_OPT_CONVERGED b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/GEO_OPT_CONVERGED new file mode 100644 index 0000000..ab20945 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/GEO_OPT_CONVERGED @@ -0,0 +1,24 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + + energy change : actual value = -0.4200E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.7320E-06 threshold = 0.1000E-02 + +Job ended at Mon 20 Dec 15:36:05 CET 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/NagareTests/flows/ScanMaker/004_relaxed_scan_ridft/run/job_2021-12-20-14-36-04-321469-35842 + +job.start file had been created with details about the job type: + +Mon 20 Dec 15:36:04 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/auxbasis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/auxbasis new file mode 100644 index 0000000..95e3afe --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/auxbasis @@ -0,0 +1,48 @@ +$jbas +* +o def-SV(P) +# o (8s3p3d1f) / [6s3p3d1f] {311111/111/111/1} +* + 3 s + 896.10357000 0.59760749700 + 269.72523200 1.5358077900 + 85.615077000 4.0470231300 + 1 s + 28.445035000 3.4984208300 + 1 s + 9.8069810000 -0.24387498700E-01 + 1 s + 3.4747220000 0.32147717800 + 1 s + 1.2519210000 1.1625987000 + 1 s + 0.45361300000 0.25268306900 + 1 p + 0.61470886295 -0.85578439300E-01 + 1 p + 1.4753012711 0.41799959400E-01 + 1 p + 3.6956296840 -0.58551078600E-01 + 1 d + 7.6526720000 0.88298462700E-01 + 1 d + 2.2178680000 0.11926244900 + 1 d + 0.68233700000 0.44873891700E-01 + 1 f + 2.1917808219 1.0000000000 +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/basis b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/basis new file mode 100644 index 0000000..0f3cddc --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/basis @@ -0,0 +1,35 @@ +$basis +* +o def-SV(P) +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/control b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/control new file mode 100644 index 0000000..3a80bcb --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/control @@ -0,0 +1,82 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms +o 1 \ + basis =o def-SV(P) \ + jbas =o def-SV(P) +h 2-3 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=3 + nbf(CAO)=19 + nbf(AO)=18 +$last step ridft +$dft + functional b-p + gridsize m3 +$last SCF energy change = -.45869513E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000001 y -0.00000000000089 z -0.77041916835849 a.u. + | dipole | = 1.9582250013 debye +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.60739448217919E-06 +$subenergy Etot E1 Ej Ex Ec En +-76.27028016591 -125.8919130806 48.26107352821 -9.145126812815 -.3721817680422 10.87786796731 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/converged b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/converged new file mode 100644 index 0000000..2d6beed --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/converged @@ -0,0 +1,10 @@ +$convcrit + energy 6.0000000 + cartesian gradient 3.0000000 + cycles 100 + previous value -76.2702801613 +$convinfo + energy change : actual value = -0.4200E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.7320E-06 threshold = 0.1000E-02 +$convergence reached +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/coord b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/coord new file mode 100644 index 0000000..86d9fd1 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.05691747880638 o + 0.00000000000000 1.25698782280327 -0.80957392342261 h + 0.00000000000000 -1.25698782280327 -0.80957392342261 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.52670 + 2 f 1.0000000000000 stre 1 3 val= 1.52670 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.52670 + 2 k 1.0000000000000 stre 1 3 val= 1.52670 + 3 k 1.0000000000000 bend 3 2 1 val= 110.83994 + 4 f 1.0000000000000 stre 1 2 val= 1.52670 + 5 f 1.0000000000000 stre 1 3 val= 1.52670 + 3 non zero eigenvalues of BmBt + 1 0.938436367 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/custodian.json b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/custodian.json new file mode 100644 index 0000000..b1138a6 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/custodian.json @@ -0,0 +1,23 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Jobex", + "@version": "0.3.0a2", + "output_file": "jobex.out", + "stderr_file": "jobex.err", + "options": [ + "-ri", + "-time" + ], + "jobex_time": true + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/energy b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/energy new file mode 100644 index 0000000..0f190ba --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/energy @@ -0,0 +1,8 @@ +$energy SCF SCFKIN SCFPOT + 1 -76.26923054470 76.67864792865 -152.94787847335 + 2 -76.26986851060 76.67183776550 -152.94170627610 + 3 -76.27027621248 76.66090555052 -152.93118176299 + 4 -76.27028011932 76.65980888571 -152.93008900503 + 5 -76.27028016132 76.65970222592 -152.92998238723 + 6 -76.27028016591 76.65972939354 -152.93000955945 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/gradient b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/gradient new file mode 100644 index 0000000..80f1fd5 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -76.2692305447 |dE/dxyz| = 0.528640 + 0.00000000000000 0.00000000000000 0.10503876842117 o + 0.00000000000000 1.20404240117688 -0.83363456823000 h + 0.00000000000000 -1.20404240117688 -0.83363456823000 h + -.20382038346616D-12 -.15106392994743D-11 -.33575741390369D+00 + -.16627091039779D-12 -.23492888729065D+00 0.16784480067659D+00 + -.27928725647395D-12 0.23492888729193D+00 0.16784480067729D+00 + cycle = 2 SCF energy = -76.2698685106 |dE/dxyz| = 0.524377 + 0.00000000000000 0.00000000000000 0.08762735328480 o + 0.00000000000000 1.22395542941102 -0.82492886066182 h + 0.00000000000000 -1.22395542941102 -0.82492886066182 h + 0.13251622043375D-11 -.24102564907662D-11 -.33155667292790D+00 + -.41682962266452D-12 -.23462612289245D+00 0.16574451305868D+00 + -.46121621197785D-12 0.23462612289294D+00 0.16574451305857D+00 + cycle = 3 SCF energy = -76.2702762125 |dE/dxyz| = 0.517632 + 0.00000000000000 0.00000000000000 0.05987882786983 o + 0.00000000000000 1.25391415359245 -0.81105459795434 h + 0.00000000000000 -1.25391415359245 -0.81105459795434 h + -.16106465009279D-12 0.15473909560722D-11 -.32438322735323D+00 + -.17338800302169D-12 -.23465304982083D+00 0.16216367391365D+00 + -.34034439759889D-12 0.23465304982061D+00 0.16216367391392D+00 + cycle = 4 SCF energy = -76.2702801193 |dE/dxyz| = 0.516955 + 0.00000000000000 0.00000000000000 0.05711385474621 o + 0.00000000000000 1.25678471732522 -0.80967211139253 h + 0.00000000000000 -1.25678471732522 -0.80967211139253 h + 0.59781331745101D-12 -.94407309254493D-12 -.32363004949273D+00 + -.43112787297295D-12 -.23468599243642D+00 0.16178796248615D+00 + 0.13047985798296D-12 0.23468599243754D+00 0.16178796248495D+00 + cycle = 5 SCF energy = -76.2702801613 |dE/dxyz| = 0.516909 + 0.00000000000000 0.00000000000000 0.05691534000459 o + 0.00000000000000 1.25699003433214 -0.80957285402172 h + 0.00000000000000 -1.25699003433214 -0.80957285402172 h + 0.26834427263487D-12 -.77354072073719D-12 -.32357854709743D+00 + -.17169662620174D-12 -.23468924565137D+00 0.16176227590348D+00 + -.43583920467238D-13 0.23468924565218D+00 0.16176227590342D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/hessapprox b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/hessapprox new file mode 100644 index 0000000..2eedd14 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.143394124196D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/job.last b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/job.last new file mode 100644 index 0000000..c163fed --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/job.last @@ -0,0 +1,778 @@ + +OPTIMIZATION CYCLE 5 +Mon 20 Dec 15:36:05 CET 2021 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + rdgrad (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:05.100 + + + + r d g r a d + + gradient for ridft program + + by K.Eichkorn, O.Treutler, H.Oehm, + M.Haeser and R.Ahlrichs + (Chemical Physics Letters 242 (1995) 652-660) + parallel version: M.v.Arnim & R.Ahlrichs + quantum chemistry group + university karlsruhe + germany + + + + + References + + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + Relativistic Two-component ECP formalism + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes and F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations (X2C, DLU) + Efficient implementation of one- and two-component + analytical energy gradients in exact two-component + theory + Y. J. Franzke, N. Middendorf and F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Exploitation of symmetry in scalar X2C response + NMR shielding tensors and chemical shifts in + scalar-relativistic local exact two-component + theory + Y. J. Franzke and F. Weigend + J. Chem. Theory Comput. 15: 1028 (2019) + + + + + ************************************************************************* + ridft + ************************************************************************* + + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT gradient calculation using the RI-J approximation will be carried out. + + + AUXILIARY BASIS SET information: + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + number of off-diagonal lagrangians expected : 0 + + biggest AO integral is expected to be 4.776656448 + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + ------------------------ + RDGRAD - INFORMATION + ------------------------ + + Threshold for integral neglect (rithr1): 1E-10 + Threshold for integral neglect (rithr2): 1E-10 + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 55 + + **************************************** + Memory allocated for RDGRAD: 1 MiB + **************************************** + + + + nuclear repulsion energy : 10.8778672675 + + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + Deviation of MOs from orthonormality 2.461844743360763E-010 + W A R N I N G + + ---------------------------------------- + S+T+V CONTRIBUTIONS TO ENERGY GRADIENT + ---------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.352378E-12 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + biggest AO integral is expected to be 4.776656448 + biggest cartesian 1st derivative AO integral is expected to be 8.648821438 + Overall gridpoints after grid construction = 13708 + + Integrated ground state density : 9.999999794573613 + + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.2683443D-12 -0.1716966D-12 -0.4358392D-13 +dE/dy -0.7735407D-12 -0.2346892D+00 0.2346892D+00 +dE/dz -0.3235785D+00 0.1617623D+00 0.1617623D+00 + + resulting FORCE (fx,fy,fz) = (0.531D-13,0.351D-13,-.540D-04) + resulting MOMENT (mx,my,mz) = (0.775D-12,0.190D-12,0.161D-12) + + + exx = 0.000000 eyy = -0.590004 ezz = -0.280333 + eyz = -0.000000 exz = 0.000000 exy = -0.000000 + + + ********************************************************************** + |maximum component of gradient| : 0.32357855 (atom 1 o ) + gradient norm : 0.51690930 + ********************************************************************** + *** cartesian gradients written onto *** + + + --- calculation of the energy gradient finished --- + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** rdgrad : all done **** + + + 2021-12-20 15:36:05.130 + +fine, there is no data group "$actual step" +next step = relax + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:05.152 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.05691534 o 8.000 0 + 0.00000000 1.25699003 -0.80957285 h 1.000 0 + 0.00000000 -1.25699003 -0.80957285 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.04004582 + center of nuclear charge: 0.00000000 0.00000000 -0.11638230 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 5 has gradient of -0.285047187650750 + and value of 1.52670420736870 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 5 has gradient of -0.285047187651560 + and value of 1.52670420736870 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.05691534000459 + 2 h 0.00000000000000 1.25699003433214 -0.80957285402172 + 3 h 0.00000000000000 -1.25699003433214 -0.80957285402172 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000027 -0.00000000000077 -0.32357854709743 + 2 h -0.00000000000017 -0.23468924565137 0.16176227590348 + 3 h -0.00000000000004 0.23468924565218 0.16176227590342 + ************************************************************************* + + norm of actual CARTESIAN gradient: 5.16909E-01 + norm of actual INTERNAL gradient: 7.31967E-07 + + ENERGY = -76.2702801613 a.u.; # of cycle = 5 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + THIRD criterion done: 2.89863697257046 5.104579348092484E-005 + 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000005 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 5.104579E-06 + Iteration 2 residual norm 7.032444E-12 + Transformation converged + Residual norm: 7.032444E-12 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000000 0.0000010 + RMS of displacement yes 0.0000029 0.0005000 + RMS of gradient yes 0.0000004 0.0005000 + MAX displacement yes 0.0000051 0.0010000 + MAX gradient yes 0.0000007 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-20 15:36:05.158 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-20 15:36:05.177 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.05691748 o 8.000 0 + 0.00000000 1.25698782 -0.80957392 h 1.000 0 + 0.00000000 -1.25698782 -0.80957392 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.04004404 + center of nuclear charge: 0.00000000 0.00000000 -0.11638080 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def-SV(P) [3s2p1d|7s4p1d] + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 3 32 18 + --------------------------------------------------------------------------- + + total number of primitive shells : 16 + total number of contracted shells : 10 + total number of cartesian basis functions : 19 + total number of SCF-basis functions : 18 + + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 39 37 def-SV(P) [6s3p3d1f|8s3p3d1f] + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 3 59 47 + --------------------------------------------------------------------------- + + total number of primitive shells : 21 + total number of contracted shells : 19 + total number of cartesian basis functions : 53 + total number of SCF-basis functions : 47 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 3 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 10.8778679673 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.175893E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 18 5 + + number of basis functions : 18 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 55 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 3528 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -76.270187386765 -125.89188433 38.743828980 0.000D+00 0.175D-09 + Exc = -9.51721202076 Coul = 48.2610410009 + N = 10.000034165 + current damping = 0.300 + + max. resid. norm for Fia-block= 4.260D-06 for orbital 3a + max. resid. fock norm = 1.120D-05 for orbital 15a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -76.270187386799 -125.89194506 38.743889703 0.175D-04 0.111D-09 + Exc = -9.51722027711 Coul = 48.2611099797 + N = 10.000034155 + current damping = 0.300 + + Norm of current diis error: 0.10605E-04 + max. resid. norm for Fia-block= 1.706D-06 for orbital 4a + max. resid. fock norm = 2.622D-06 for orbital 17a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 13708 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -76.270280165907 -125.89191308 38.743764947 0.592D-05 0.996D-10 + Exc = -9.51730858086 Coul = 48.2610735282 + N = 9.9999997946 + current damping = 0.350 + + Norm of current diis error: 0.13863E-05 + max. resid. norm for Fia-block= 2.313D-07 for orbital 3a + max. resid. fock norm = 6.074D-07 for orbital 15a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -76.27028016591 | + ------------------------------------------ + : kinetic energy = 76.65972939354 : + : potential energy = -152.93000955945 : + : virial theorem = 2.00510617277 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -18.72193 -0.97199 -0.54575 -0.30904 -0.24903 + eV -509.4536 -26.4494 -14.8508 -8.4095 -6.7764 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.06678 0.14766 0.69774 0.81243 0.85716 + eV 1.8172 4.0180 18.9867 22.1074 23.3246 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -1.163808 0.393389 -0.770419 + + | dipole moment | = 0.7704 a.u. = 1.9582 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.058493 -5.058493 + yy 3.160037 -6.412409 -3.252373 + zz 1.336737 -5.670563 -4.333827 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.214897 + anisotropy= 1.574286 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.24902617 H = -6.77635 eV + LUMO : 0.06677987 H = +1.81717 eV + HOMO-LUMO gap: 0.31580605 H = +8.59352 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.06 seconds + total wall-time : 0.06 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-20 15:36:05.229 + +fine, there is no data group "$actual step" +next step = rdgrad + energy change : actual value = -0.4200E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.7320E-06 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/job.start b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/job.start new file mode 100644 index 0000000..dbc2a40 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/job.start @@ -0,0 +1,13 @@ + +Mon 20 Dec 15:36:04 CET 2021 +jobex WAS CALLED AS: jobex -ri -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL SCF-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF SCF-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/rdgrad +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/jobex.out b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/jobex.out new file mode 100644 index 0000000..849b12e --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/jobex.out @@ -0,0 +1,5 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/mos b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/mos new file mode 100644 index 0000000..3f06a02 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/mos @@ -0,0 +1,114 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -76.2702801659 a.u. +# + 1 a eigenvalue=-.18721925699017D+02 nsaos=18 +0.98864664820926D+00-.40369731504851D-010.20941634129569D-010.21895814790796D-16 +-.37978296314852D-150.20405576578709D-02-.15813032622015D-16-.14259981646761D-15 +-.16434716439702D-020.90683556063622D-05-.80212379198706D-170.31760980017980D-15 +-.21270680458456D-150.51341688333445D-030.13495232097868D-02-.45474797973546D-02 +0.13495232097859D-02-.45474797973538D-02 + 2 a eigenvalue=-.97199049146039D+00 nsaos=18 +0.27598775954905D+000.55015930336627D+000.21630551515400D+00-.23518188347967D-14 +0.98143715376864D-13-.16770336808671D+00-.72211476133151D-15-.86478643256810D-12 +-.12575713248588D-010.59788682227622D-020.62734307211583D-160.43951685823815D-13 +0.58818912587677D-15-.20662046200115D-010.22811140430700D+00-.21001162846414D-02 +0.22811140430685D+00-.21001162875898D-02 + 3 a eigenvalue=-.54575154265681D+00 nsaos=18 +0.41059585112774D-13-.26208859501680D-120.15530390780736D-110.47200692772233D-14 +0.54084873693992D+000.18708422605236D-120.23452251793918D-150.17150752714870D+00 +0.50373464322927D-12-.22596039354596D-13-.93698837779604D-16-.40049067466072D-01 +0.21300965824846D-160.81408910708846D-140.34457393065217D+000.53168121699103D-01 +-.34457393065169D+00-.53168121701293D-01 + 4 a eigenvalue=-.30903950144642D+00 nsaos=18 +0.11173685884994D+000.22451984768583D+000.34684477831532D+000.59285378525051D-14 +-.33145837817124D-120.57102791317823D+000.59126003575401D-140.12883560341881D-11 +0.38837773406002D+00-.31859432377719D-01-.61479763513141D-15-.56597440025501D-13 +-.15624019445711D-14-.21059024171311D-02-.15837608595139D+00-.24910177874367D-01 +-.15837608594966D+00-.24910177871525D-01 + 5 a eigenvalue=-.24902617333280D+00 nsaos=18 +-.61322474875780D-150.17347234759768D-16-.11809997424450D-130.63591684711838D+00 +-.93044875189990D-15-.68833827526760D-140.51531191119533D+000.15808128460762D-13 +0.19611048895918D-140.68218000692788D-15-.31060423089298D-01-.88310048365112D-15 +0.56066262743570D-140.32780852685099D-15-.16460357382675D-14-.12906342661267D-13 +0.18466565082642D-130.13610640392514D-13 + 6 a eigenvalue=0.66779873866255D-01 nsaos=18 +-.11138301351291D+00-.20622026237429D+00-.10821666394964D+010.20964133207180D-14 +0.14626830020618D-110.18039835048310D+00-.19854994384727D-140.33022401002905D-11 +0.23559159278132D+00-.68573954789838D-020.74940054162198D-15-.12672861646369D-12 +-.31086244689504D-140.10385875015479D-010.78646789107907D-010.89542153004453D+00 +0.78646789113539D-010.89542153004421D+00 + 7 a eigenvalue=0.14765631294742D+00 nsaos=18 +0.59047635193860D-120.11542570556364D-110.56408132088657D-11-.10560952612659D-13 +0.33234739167276D+00-.11185554169324D-110.23464234195086D-140.57852972697956D+00 +-.43480662112950D-110.99946650542689D-13-.22316521747586D-14-.18981304896574D-01 +-.17594776163370D-14-.48141021001033D-13-.61697444242617D-01-.15656076834517D+01 +0.61697444232185D-010.15656076834523D+01 + 8 a eigenvalue=0.69774280506889D+00 nsaos=18 +0.13456330872761D-120.42078092222055D-11-.19787031140569D-100.43294430898854D-13 +0.28891939374094D+00-.81776990615202D-11-.53243287243764D-130.12038027978150D+01 +0.18025076698413D-10-.12603546592467D-12-.27690568822532D-150.71512962909578D-01 +0.65580547541596D-18-.39571469056872D-12-.12309782549369D+010.27557947371929D+00 +0.12309782549596D+01-.27557947371733D+00 + 9 a eigenvalue=0.81242589685973D+00 nsaos=18 +-.14763426109495D+00-.47283440142889D+00-.81692645801936D+000.49169002203087D-13 +0.55078990993927D-110.33129694701700D+00-.57204241343811D-13-.14165814942077D-10 +0.69024757993313D+00-.32059687793438D-01-.10876716194375D-14-.51231548181296D-12 +-.40800696154975D-14-.92388906996852D-010.13250500888506D+01-.31207127651689D+00 +0.13250500888380D+01-.31207127651601D+00 + 10 a eigenvalue=0.85715790042800D+00 nsaos=18 +-.73645058619158D-01-.27328407660782D+00-.14374396943875D+00-.64151288448056D-12 +-.29235136609909D-11-.92189817047481D+000.68573272060668D-12-.10228063480935D-10 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+0.51365081176751D-020.10952559628338D+01 + 13 a eigenvalue=0.10866267281803D+01 nsaos=18 +0.29892458726230D+000.18761833502507D+01-.33556863408646D+01-.75626073762468D-14 +-.50245663681545D-11-.12660498375975D+000.63378779122841D-140.13187989338414D-11 +0.74857968796818D+00-.15872876617282D-01-.14330933754200D-14-.73666392066177D-12 +-.15198170976062D-14-.59001877379392D-010.46917228717061D+000.72889063993238D+00 +0.46917228715964D+000.72889063994531D+00 + 14 a eigenvalue=0.24504440228751D+01 nsaos=18 +-.12490983114922D-14-.11887301039348D-130.42793026067134D-130.61808197449054D-14 +-.21008457101277D-14-.12397472371611D-13-.80924850154318D-150.34240069827605D-14 +-.12475155457270D-13-.20493155783452D-120.33784086639344D-120.28929904414978D-14 +0.10000000000000D+01-.25416409428491D-13-.24351831315328D-13-.65973431145200D-14 +-.29336992904416D-130.83964953045967D-14 + 15 a eigenvalue=0.24569462062423D+01 nsaos=18 +0.15212267874907D-020.35387355461567D-01-.18886118678928D+00-.16884568325136D-15 +-.59933879866586D-130.35715521000476D-010.77984085070743D-150.93723578746028D-13 +0.98593839891715D-010.99743406814767D+000.32840332022259D-13-.82245368556300D-13 +0.20590683742179D-120.64925234622816D-010.11973701074983D+000.11031680753130D-01 +0.11973701074976D+000.11031680753528D-01 + 16 a eigenvalue=0.25039667901262D+01 nsaos=18 +0.11051567088094D-150.32450658066436D-150.14170061820220D-140.26231838290615D-01 +-.24676536966519D-14-.44527999523709D-140.90767485163162D-020.54853818997566D-14 +0.26048700266852D-14-.32785905291224D-130.99949506452242D+000.12119471208784D-14 +-.33814092945756D-12-.26193718991041D-14-.15704676938782D-14-.66357542818940D-14 +-.23538321391027D-140.78771224515956D-14 + 17 a eigenvalue=0.30051055845996D+01 nsaos=18 +0.45966395265104D-020.22532479861559D+00-.13747543807697D+01-.17192704583805D-14 +-.14998242390198D-120.42298847198060D-010.10512831308088D-140.23525466323000D-11 +0.66504434642376D+00-.54369071119295D-010.11252534135086D-15-.29078422553269D-11 +0.10434783667669D-130.11185991206596D+010.92825842526517D+000.54458026345796D-01 +0.92825842526882D+000.54458026347587D-01 + 18 a eigenvalue=0.31654985049410D+01 nsaos=18 +0.63399372901500D-130.10469473883980D-11-.47516575347486D-110.25718371814288D-14 +-.50403703025058D-01-.18213751311436D-12-.14422221677710D-14-.95070091524877D+00 +0.23943475935455D-11-.76774180019556D-13-.10188249554854D-140.11955908932575D+01 +-.24563711824649D-140.26701451925544D-110.96738121184297D+00-.19421013536320D-01 +-.96738121183799D+000.19421013537549D-01 +$end diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/statistics b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/statistics new file mode 100644 index 0000000..6991708 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/statistics @@ -0,0 +1,46 @@ +Mon 20 Dec 15:36:05 CET 2021 + + STATISTICS OUTPUT FOR PROJECT : + ---> ridft <--- + + integral neglect threshold : 0.18E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 3.01557223650 + total energy : -76.270187386765 + one-electron energy : -125.89188433420 + two-electron energy : 38.743828980120 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 1.0000004 + accerr= 2.000 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.634 + + norm of difference density matrix : 0.175475828310E-04 + norm of simple difference density : 0.175833196963E-04 + norm of density matrix : 3.01557335578 + total energy : -76.270187386799 + one-electron energy : -125.89194505674 + two-electron energy : 38.743889702625 + energy increment : -0.3388E-10 + damping factor ttr : 0.3000 + + -------------------- 3.ITERATION -------------------- + + weight factors dlin for linear combination of density matrices : + 0.99999993 0.84514982 + accerr= 2.287 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.568 + + norm of difference density matrix : 0.592150513894E-05 + norm of simple difference density : 0.665247246838E-05 + norm of density matrix : 3.01557201202 + total energy : -76.270280165907 + one-electron energy : -125.89191308057 + two-electron energy : 38.743764947351 + energy increment : -0.1369E-10 + damping factor ttr : 0.3500 diff --git a/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/time.stat b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/time.stat new file mode 100644 index 0000000..e688743 --- /dev/null +++ b/tests/testfiles/flows/scan_maker/004_relaxed_scan_ridft/job_2021-12-20-14-36-04-321469-35842/time.stat @@ -0,0 +1,117 @@ +scf_energy + ridft ended normally + +real 0m0.058s +user 0m0.044s +sys 0m0.011s + +gradient + rdgrad ended normally + +real 0m0.036s +user 0m0.027s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.011s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.055s +user 0m0.038s +sys 0m0.015s + + +gradient + rdgrad ended normally + +real 0m0.041s +user 0m0.032s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.065s +user 0m0.043s +sys 0m0.021s + + +gradient + rdgrad ended normally + +real 0m0.039s +user 0m0.031s +sys 0m0.008s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.056s +user 0m0.041s +sys 0m0.014s + + +gradient + rdgrad ended normally + +real 0m0.037s +user 0m0.028s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.035s +sys 0m0.015s + + +gradient + rdgrad ended normally + +real 0m0.039s +user 0m0.031s +sys 0m0.008s + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.061s +user 0m0.044s +sys 0m0.017s + + diff --git a/tests/testfiles/jobex/time.stat_dscf b/tests/testfiles/jobex/time.stat_dscf new file mode 100644 index 0000000..5fe238c --- /dev/null +++ b/tests/testfiles/jobex/time.stat_dscf @@ -0,0 +1,51 @@ +scf_energy + dscf ended normally + +real 0m0.478s +user 0m0.037s +sys 0m0.045s + +gradient + grad ended normally + +real 0m0.277s +user 0m0.036s +sys 0m0.025s + +statpt + statpt ended normally + +real 0m0.095s +user 0m0.006s +sys 0m0.009s + +scf_energy + dscf ended normally + +real 0m0.027s +user 0m0.017s +sys 0m0.010s + + +gradient + grad ended normally + +real 0m0.018s +user 0m0.013s +sys 0m0.005s + +statpt + statpt ended normally + +real 0m0.011s +user 0m0.007s +sys 0m0.004s + +scf_energy + dscf ended normally + +real 0m0.026s +user 0m0.019s +sys 0m0.007s + + diff --git a/tests/testfiles/jobex/time.stat_hours b/tests/testfiles/jobex/time.stat_hours new file mode 100644 index 0000000..006e143 --- /dev/null +++ b/tests/testfiles/jobex/time.stat_hours @@ -0,0 +1,20 @@ +scf_energy + +real 2h31m26.272s +user 124h12m0.261s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.013s +sys 38h0m0.002s + +scf_energy + +real 1h04m0.256s +user 2h0m0.246s +sys 0m0.008s + + diff --git a/tests/testfiles/jobex/time.stat_mp2 b/tests/testfiles/jobex/time.stat_mp2 new file mode 100644 index 0000000..a956eca --- /dev/null +++ b/tests/testfiles/jobex/time.stat_mp2 @@ -0,0 +1,51 @@ +scf_energy + ridft ended normally + +real 3m10.486s +user 17m10.948s +sys 0m19.778s + +gradient + rdgrad ended normally + +real 0m30.311s +user 2m24.649s +sys 0m0.698s + +statpt + statpt ended normally + +real 0m0.030s +user 0m0.016s +sys 0m0.009s + +scf_energy + ridft ended normally + +real 2m19.396s +user 12m21.442s +sys 0m16.586s + + +gradient + rdgrad ended normally + +real 0m29.142s +user 2m18.500s +sys 0m0.623s + +statpt + statpt ended normally + +real 0m0.043s +user 0m0.021s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 1m42.397s +user 8m59.936s +sys 0m13.712s + + diff --git a/tests/testfiles/jobex/time.stat_raise b/tests/testfiles/jobex/time.stat_raise new file mode 100644 index 0000000..fec4563 --- /dev/null +++ b/tests/testfiles/jobex/time.stat_raise @@ -0,0 +1,21 @@ +scf_energy + +real 2h31m26.272s +user 124h12m0.261s +sys 0m0.009s + +statpt + statpt ended normally + should give an error while parsing + +real 0m0.015s +user 0m0.013s +sys 38h0m0.002s + +scf_energy + +real 1h04m0.256s +user 2h0m0.246s +sys 0m0.008s + + diff --git a/tests/testfiles/jobex/time.stat_riper b/tests/testfiles/jobex/time.stat_riper new file mode 100644 index 0000000..0b4326b --- /dev/null +++ b/tests/testfiles/jobex/time.stat_riper @@ -0,0 +1,48 @@ +scf_energy + +real 0m0.272s +user 0m0.261s +sys 0m0.009s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.013s +sys 0m0.002s + +scf_energy + +real 0m0.256s +user 0m0.246s +sys 0m0.008s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.012s +sys 0m0.003s + +scf_energy + +real 0m0.278s +user 0m0.265s +sys 0m0.008s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.009s +sys 0m0.006s + +scf_energy + +real 0m0.238s +user 0m0.226s +sys 0m0.009s + + diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/auxbasis b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/auxbasis new file mode 100644 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/basis b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/control b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/control new file mode 100644 index 0000000..ffc5ab0 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/control @@ -0,0 +1,66 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional b-p + gridsize m3 +$end diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/coord b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/datagroups.json b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/datagroups.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/datagroups.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/define_parameters.json b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/define_parameters.json new file mode 100644 index 0000000..05e069b --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/define_parameters.json @@ -0,0 +1 @@ +{"basis": "def-SV(P)", "basis_atom": null, "charge": 0, "coord_file": "coord", "desy": false, "desy_eps": null, "ecp_atom": null, "ex_all_states": null, "ex_exopt": null, "ex_frequency": null, "ex_frequency_unit": null, "ex_irrep_states": null, "ex_method": null, "ex_mp2": null, "ex_multi": null, "gridsize": null, "ired": false, "marij": false, "maxcor": null, "maxiter": null, "method": "dft", "metric": null, "mp2energy": false, "usemo": null, "ri": true, "rijk": false, "scfconv": null, "scfiterlimit": 200, "sym": null, "sym_eps": null, "title": "ridft", "turbobin": null, "unpaired_electrons": null, "use_f12": false, "use_f12*": null, "copymo": null} \ No newline at end of file diff --git a/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/mos b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/mos new file mode 100644 index 0000000..c6ddead --- /dev/null +++ b/tests/testfiles/jobs/define_maker_001/job_2023-05-11-10-14-21-911069-54300/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/basis b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/control b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/control new file mode 100644 index 0000000..6e126f5 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/control @@ -0,0 +1,62 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step define +$dft + functional pbe + gridsize m3 +$end diff --git a/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/coord b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/datagroups.json b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/datagroups.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/datagroups.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/define_parameters.json b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/define_parameters.json new file mode 100644 index 0000000..2e32837 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/define_parameters.json @@ -0,0 +1 @@ +{"basis": "def-SV(P)", "basis_atom": null, "charge": 0, "coord_file": "coord", "desy": false, "desy_eps": null, "ecp_atom": null, "ex_all_states": null, "ex_exopt": null, "ex_frequency": null, "ex_frequency_unit": null, "ex_irrep_states": null, "ex_method": null, "ex_mp2": null, "ex_multi": null, "gridsize": null, "ired": false, "marij": false, "maxcor": null, "maxiter": null, "method": "dft", "metric": null, "mp2energy": false, "usemo": null, "ri": false, "rijk": false, "scfconv": null, "scfiterlimit": 200, "sym": null, "sym_eps": null, "title": "dscf", "turbobin": null, "unpaired_electrons": null, "use_f12": false, "use_f12*": null, "copymo": null} \ No newline at end of file diff --git a/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/mos b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/mos new file mode 100644 index 0000000..5bf5fb6 --- /dev/null +++ b/tests/testfiles/jobs/define_maker_002/job_2023-05-11-12-44-35-468615-49328/mos @@ -0,0 +1,6 @@ +$scfmo expanded format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- + 1 a eigenvalue=-.64942855857042D+00 nsaos=4 +0.31389406340054D+000.26760707184128D+000.31389406340054D+000.26760707184128D+00 +$end diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/basis b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/basis new file mode 100644 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/control b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/control new file mode 100644 index 0000000..7df3b00 --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.63248275117000E-05 +$last SCF energy change = -1.1574176 +$charge from dscf + -0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/coord b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/coord new file mode 100644 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/custodian.json b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/custodian.json new file mode 100644 index 0000000..04a83aa --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/custodian.json @@ -0,0 +1,19 @@ +[ + { + "job": { + "@module": "nagare.custodian_jobs", + "@class": "Dscf", + "@version": "0.4.0.post5+g1c18dae", + "output_file": "dscf.out", + "stderr_file": "dscf.err", + "options": [] + }, + "corrections": [], + "handler": null, + "validator": null, + "max_errors": false, + "max_errors_per_job": false, + "max_errors_per_handler": false, + "nonzero_return_code": false + } +] \ No newline at end of file diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/dscf.err b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/dscf.err new file mode 100644 index 0000000..b5947b8 --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/dscf.err @@ -0,0 +1 @@ + dscf ended normally diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/dscf.out b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/dscf.out new file mode 100644 index 0000000..6684030 --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7-6 19 Oct 2021 at 10:10:11 compiled Oct 19th 2021 + Copyright (C) 2021 TURBOMOLE GmbH, Karlsruhe + + + 2023-05-11 15:08:14.597 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1203287009349 -2.3712699711 0.53583693106 0.000D+00 0.833D-09 + Exc = -0.597608924938 N = 1.9999417041 + max. resid. norm for Fia-block= 1.289D-01 for orbital 1a + max. resid. fock norm = 2.160D-01 for orbital 2a + Delta Eig. = 41.4687226424 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1515396271888 -2.4537761765 0.58713221022 0.183D+00 0.499D-09 + Exc = -0.651444344515 N = 1.9999059569 + Norm of current diis error: 0.12078 + max. resid. norm for Fia-block= 4.357D-02 for orbital 1a + max. resid. fock norm = 4.357D-02 for orbital 1a + Delta Eig. = 9.2205199959 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1570901014592 -2.4862066203 0.61401217977 0.186D-01 0.386D-09 + Exc = -0.679404005733 N = 1.9998914618 + Norm of current diis error: 0.26763E-01 + max. resid. norm for Fia-block= 9.162D-03 for orbital 1a + max. resid. fock norm = 9.162D-03 for orbital 1a + Delta Eig. = 1.9889220460 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1573795878583 -2.4936898734 0.62120594646 0.172D-14 0.348D-09 + Exc = -0.686863503899 N = 1.9998880497 + Norm of current diis error: 0.19177E-02 + max. resid. norm for Fia-block= 6.490D-04 for orbital 1a + max. resid. fock norm = 7.480D-04 for orbital 2a + Delta Eig. = 0.1729191248 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1573810810205 -2.4942061211 0.62172070102 0.195D-14 0.335D-09 + Exc = -0.687396974782 N = 1.9998878130 + Norm of current diis error: 0.14492E-03 + max. resid. norm for Fia-block= 4.904D-05 for orbital 1a + max. resid. fock norm = 7.238D-05 for orbital 2a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0154276605 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1574175693585 -2.4942450625 0.62172315412 0.131D-15 0.319D-09 + Exc = -0.687473801579 N = 2.0000005071 + max. resid. norm for Fia-block= 4.590D-06 for orbital 1a + max. resid. fock norm = 6.325D-06 for orbital 2a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.15741756936 | + ------------------------------------------ + : kinetic energy = 1.10022119844 : + : potential energy = -2.25763876780 : + : virial theorem = 1.95058276941 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.37965 0.05713 0.30785 0.73720 + eV -10.3308 1.5547 8.3770 20.0603 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.471928 -1.471928 + yy 0.000000 -1.471928 -1.471928 + zz 0.977758 -2.130174 -1.152416 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.365424 + anisotropy= 0.319512 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37964682 H = -10.33072 eV + LUMO : 0.05713465 H = +1.55471 eV + HOMO-LUMO gap: 0.43678147 H = +11.88544 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2023-05-11 15:08:14.629 + diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/energy b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/energy new file mode 100644 index 0000000..eebb11b --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.157417569358 1.100221198444 -2.257638767802 +$end diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/mos b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/mos new file mode 100644 index 0000000..6e1cfc8 --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1574175694 a.u. +# + 1 a eigenvalue=-.37964681514444D+00 nsaos=4 +0.41959924771289D+000.16435582125289D+000.41959924771289D+000.16435582125290D+00 + 2 a eigenvalue=0.57134652824555D-01 nsaos=4 +0.25938311392155D+000.17904459250553D+01-.25938311392155D+00-.17904459250553D+01 + 3 a eigenvalue=0.30784602713605D+00 nsaos=4 +-.70515964047619D+000.73026911524416D+00-.70515964047618D+000.73026911524416D+00 + 4 a eigenvalue=0.73719788538920D+00 nsaos=4 +0.12589345985907D+01-.17616109809539D+01-.12589345985907D+010.17616109809539D+01 +$end diff --git a/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/statistics b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/statistics new file mode 100644 index 0000000..6f07b39 --- /dev/null +++ b/tests/testfiles/jobs/dscf_maker_001/job_2023-05-11-13-08-14-583157-21573/statistics @@ -0,0 +1,173 @@ +Thu 11 May 15:08:14 CEST 2023 + + STATISTICS OUTPUT FOR PROJECT : + ---> dscf <--- + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + -------------------- 1.ITERATION -------------------- + norm of density matrix : 0.539384311083 +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + wall clock time elapsed for SCF integral evaluation : 0.000 s + + + 0 2 e - integrals written in 0 blocks requiring 0 k-byte + + total energy : -1.1203287009349 + one-electron energy : -2.3712699710513 + two-electron energy : 0.53583693105832 + damping factor ttr : 0.3000 + + -------------------- 2.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.539908D-01 + + weight factors dlin for linear combination of density matrices : + 1.0674205 + accerr= 2.139 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.599 + + norm of differential density matrix : 0.182665013974 + norm of simple difference density : 0.186249728131 + norm of density matrix : 0.604031804219 + RMS of optimized differential CAO density matrix =0.267943D-01 + cpu-time elapsed since end of + last fock matrix construction : 0.003 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1515396271888 + one-electron energy : -2.4537761764708 + two-electron energy : 0.58713221022382 + energy increment : -0.3121E-01 + damping factor ttr : 0.2500 + + -------------------- 3.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.296718D-01 + + weight factors dlin for linear combination of density matrices : + 1.1033991 1.5333154 + accerr= 3.061 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.463 + + norm of differential density matrix : 0.185670490825E-01 + norm of simple difference density : 0.101052565199 + norm of density matrix : 0.658028986003 + RMS of optimized differential CAO density matrix =0.302390D-02 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 55 + number of shell pairs ii,jj included : 10 + number of integral batches included : 55 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1570901014592 + one-electron energy : -2.4862066202903 + two-electron energy : 0.61401217977303 + energy increment : -0.5550E-02 + damping factor ttr : 0.1000 + + -------------------- 4.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.822288D-02 + + weight factors dlin for linear combination of density matrices : + 1.1131396 1.6776633 1.3825248 + accerr= 3.659 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.418 + + norm of differential density matrix : 0.171707568187E-14 + norm of simple difference density : 0.278079438395E-01 + norm of density matrix : 0.674583575462 + RMS of optimized differential CAO density matrix =0.224947D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1573795878583 + one-electron energy : -2.4936898733779 + two-electron energy : 0.62120594646146 + energy increment : -0.2895E-03 + damping factor ttr : 0.1000 + + -------------------- 5.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.593744D-03 + + weight factors dlin for linear combination of density matrices : + 1.1138388 1.6880232 1.4117784 1.2187739 + accerr= 3.950 crierr=1000.000 ilam= 0 grange= 0.0 chatol= 0.402 + + norm of differential density matrix : 0.194570191120E-14 + norm of simple difference density : 0.200457703978E-02 + norm of density matrix : 0.675801426000 + RMS of optimized differential CAO density matrix =0.321039D-15 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1573810810205 + one-electron energy : -2.4942061210938 + two-electron energy : 0.62172070101527 + energy increment : -0.1493E-05 + damping factor ttr : 0.1000 + + -------------------- 6.ITERATION -------------------- + RMS (maximum over irreps) of difference density =0.449372D-04 + + weight factors dlin for linear combination of density matrices : + 1.1138916 1.6888069 1.4140012 1.8707188 0.70879571 + accerr= 4.385 crierr= 10.000 ilam= 0 grange= 0.0 chatol= 0.382 + + norm of differential density matrix : 0.130842161506E-15 + norm of simple difference density : 0.151697119832E-03 + norm of density matrix : 0.675893717110 + RMS of optimized differential CAO density matrix =0.219071D-16 + cpu-time elapsed since end of + last fock matrix construction : 0.001 s +number of threads: 1 +number of integral batches per thread: + 0 0 + number of shell pairs ii,jj included : 10 + number of integral batches included : 0 + number of batches from twoint : 0 + unnecessary integral batches on file : 0 + + unnecessary ii,jj pairs on file : 10 + cpu-time for fock matrix construction : 0.000 s + total energy : -1.1574175693585 + one-electron energy : -2.4942450625326 + two-electron energy : 0.62172315411600 + energy increment : -0.8532E-08 + damping factor ttr : 0.1000 diff --git a/tests/testfiles/misc/results_db.yaml b/tests/testfiles/misc/results_db.yaml new file mode 100644 index 0000000..c1f55dd --- /dev/null +++ b/tests/testfiles/misc/results_db.yaml @@ -0,0 +1,6 @@ +user: testuser +password: testpassword +host: somehost +port: 12345 +database: results +collection: projectA_results \ No newline at end of file diff --git a/tests/testfiles/molecules/MnH2.xyz b/tests/testfiles/molecules/MnH2.xyz new file mode 100755 index 0000000..956d3c3 --- /dev/null +++ b/tests/testfiles/molecules/MnH2.xyz @@ -0,0 +1,5 @@ +3 + +Mn 0.000000 0.000000 0.015197 +H 0.000000 1.668534 -0.189960 +H 0.000000 -1.668534 -0.189960 \ No newline at end of file diff --git a/tests/testfiles/molecules/h2.xyz b/tests/testfiles/molecules/h2.xyz new file mode 100755 index 0000000..bca7a0c --- /dev/null +++ b/tests/testfiles/molecules/h2.xyz @@ -0,0 +1,4 @@ +2 +Hydrogen molecule +H 0.0 0.0 -0.37 +H 0.0 0.0 0.37 \ No newline at end of file diff --git a/tests/testfiles/molecules/h2o.xyz b/tests/testfiles/molecules/h2o.xyz new file mode 100755 index 0000000..d635dfa --- /dev/null +++ b/tests/testfiles/molecules/h2o.xyz @@ -0,0 +1,5 @@ +3 +Water molecule +O 0.00000 0.00000 0.11779 +H 0.00000 0.75545 -0.47116 +H 0.00000 -0.75545 -0.47116 \ No newline at end of file diff --git a/tests/testfiles/outputs/ridft.out b/tests/testfiles/outputs/ridft.out new file mode 100644 index 0000000..7d2a5e5 --- /dev/null +++ b/tests/testfiles/outputs/ridft.out @@ -0,0 +1,436 @@ + + ridft (fedora) : TURBOMOLE rev. V7.4.1 (b987a8a8) compiled 15 Oct 2019 at 12:03:25 + Copyright (C) 2019 TURBOMOLE GmbH, Karlsruhe + + + 2021-07-08 17:16:38.578 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + Libxc version: 4.3.0 + S. Lehtola, C. Steigemann, M.J.T. Oliveira, and M.A.L. Marques, Software X 7, 1 (2018) + M.A.L. Marques, M.J.T. Oliveira, and T. Burnus, Comput. Phys. Commun. 183, 2272 (2012) + Name of XC-Functional: Tozer and Handy v. 4 + XC-family: GGA + XC-kind: an exchange-correlation functional + FLAGS= 10001111 + 0th order properties available + 1th order derivatives available + 2nd order derivatives available + 3rd order derivatives available + [1] N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + ------------------ + density functional + ------------------ + Name of XC-Functional: Tozer and Handy v. 4 + XC-family: GGA + XC-kind: an exchange-correlation functional + FLAGS= 10001111 + 0th order properties available + 1th order derivatives available + 2nd order derivatives available + 3rd order derivatives available + [1] N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1134030853523 -2.3712699711 0.54276254664 0.000D+00 0.833D-09 + Exc =-0.590622978152 Coul = 1.13338552479 + N = 1.9999417041 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.358D-01 for orbital 1a + max. resid. fock norm = 2.179D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1481735159756 -2.4572887010 0.59401084595 0.192D+00 0.498D-09 + Exc =-0.649960971938 Coul = 1.24397181789 + N = 1.9999044046 + current damping = 0.250 + + Norm of current diis error: 0.13043 + max. resid. norm for Fia-block= 4.770D-02 for orbital 1a + max. resid. fock norm = 4.770D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1547431683664 -2.4913293330 0.62148182556 0.213D-01 0.383D-09 + Exc =-0.681837757122 Coul = 1.30331958268 + N = 1.9998891297 + current damping = 0.100 + + Norm of current diis error: 0.30966E-01 + max. resid. norm for Fia-block= 1.088D-02 for orbital 1a + max. resid. fock norm = 1.088D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1551332606286 -2.4996104938 0.62937289410 0.184D-15 0.345D-09 + Exc =-0.691024403137 Coul = 1.32039729724 + N = 1.9998853243 + current damping = 0.100 + + Norm of current diis error: 0.26831E-02 + max. resid. norm for Fia-block= 9.377D-04 for orbital 1a + max. resid. fock norm = 9.377D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1551354936168 -2.5002982428 0.63005841011 0.486D-15 0.303D-09 + Exc =-0.691823295883 Coul = 1.32188170599 + N = 1.9998850060 + current damping = 0.100 + + Norm of current diis error: 0.23116E-03 + max. resid. norm for Fia-block= 8.124D-05 for orbital 1a + max. resid. fock norm = 8.124D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1551711942876 -2.5003576300 0.63008209663 0.233D-15 0.341D-09 + Exc =-0.691928310812 Coul = 1.32201040744 + N = 2.0000004681 + current damping = 0.100 + + Norm of current diis error: 0.18625E-04 + max. resid. norm for Fia-block= 6.559D-06 for orbital 1a + max. resid. fock norm = 6.559D-06 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.15517119429 | + ------------------------------------------ + : kinetic energy = 1.12226285186 : + : potential energy = -2.27743404614 : + : virial theorem = 1.97151215110 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.37261 0.07452 0.32659 0.74573 + eV -10.1393 2.0279 8.8869 20.2924 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.434597 -1.434597 + yy 0.000000 -1.434597 -1.434597 + zz 0.977758 -2.093680 -1.115922 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.328372 + anisotropy= 0.318675 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37260882 H = -10.13921 eV + LUMO : 0.07452402 H = +2.02790 eV + HOMO-LUMO gap: 0.44713284 H = +12.16711 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-07-08 17:16:38.607 + diff --git a/tests/testfiles/outputs/ridft_stopped.out b/tests/testfiles/outputs/ridft_stopped.out new file mode 100644 index 0000000..1c92c75 --- /dev/null +++ b/tests/testfiles/outputs/ridft_stopped.out @@ -0,0 +1,319 @@ + + ridft (fedora) : TURBOMOLE rev. V7.4.1 (b987a8a8) compiled 15 Oct 2019 at 12:03:25 + Copyright (C) 2019 TURBOMOLE GmbH, Karlsruhe + + + 2021-07-08 17:16:38.578 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + Libxc version: 4.3.0 + S. Lehtola, C. Steigemann, M.J.T. Oliveira, and M.A.L. Marques, Software X 7, 1 (2018) + M.A.L. Marques, M.J.T. Oliveira, and T. Burnus, Comput. Phys. Commun. 183, 2272 (2012) + Name of XC-Functional: Tozer and Handy v. 4 + XC-family: GGA + XC-kind: an exchange-correlation functional + FLAGS= 10001111 + 0th order properties available + 1th order derivatives available + 2nd order derivatives available + 3rd order derivatives available + [1] N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + ------------------ + density functional + ------------------ + Name of XC-Functional: Tozer and Handy v. 4 + XC-family: GGA + XC-kind: an exchange-correlation functional + FLAGS= 10001111 + 0th order properties available + 1th order derivatives available + 2nd order derivatives available + 3rd order derivatives available + [1] N. C. Handy and D. J. Tozer, Mol. Phys. 94, 707 (1998) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1134030853523 -2.3712699711 0.54276254664 0.000D+00 0.833D-09 + Exc =-0.590622978152 Coul = 1.13338552479 + N = 1.9999417041 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.358D-01 for orbital 1a + max. resid. fock norm = 2.179D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1481735159756 -2.4572887010 0.59401084595 0.192D+00 0.498D-09 + Exc =-0.649960971938 Coul = 1.24397181789 + N = 1.9999044046 + current damping = 0.250 + + Norm of current diis error: 0.13043 + max. resid. norm for Fia-block= 4.770D-02 for orbital 1a + max. resid. fock norm = 4.770D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1547431683664 -2.4913293330 0.62148182556 0.213D-01 0.383D-09 + Exc =-0.681837757122 Coul = 1.30331958268 + N = 1.9998891297 + current damping = 0.100 + + Norm of current diis error: 0.30966E-01 + max. resid. norm for Fia-block= 1.088D-02 for orbital 1a + max. resid. fock norm = 1.088D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1551332606286 -2.4996104938 0.62937289410 0.184D-15 0.345D-09 + Exc =-0.691024403137 Coul = 1.32039729724 + N = 1.9998853243 + current damping = 0.100 + + Norm of current diis error: 0.26831E-02 + max. resid. norm for Fia-block= 9.377D-04 for orbital 1a + max. resid. fock norm = 9.377D-04 for orbital 1a diff --git a/tests/testfiles/outputs/ridft_unconverged.out b/tests/testfiles/outputs/ridft_unconverged.out new file mode 100644 index 0000000..616e00a --- /dev/null +++ b/tests/testfiles/outputs/ridft_unconverged.out @@ -0,0 +1,408 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-03 16:34:21.546 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1203378926549 -2.3712699711 0.53582773934 0.000D+00 0.333D-09 + Exc =-0.597608924938 Coul = 1.13343666428 + N = 1.9999417041 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.416D-01 for orbital 1a + max. resid. fock norm = 1.245D+00 for orbital 8a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1546335780370 -2.4627655982 0.59302768115 0.166D+00 0.203D-09 + Exc =-0.654998506738 Coul = 1.24802618788 + N = 1.9998930813 + current damping = 0.250 + + Norm of current diis error: 0.15765 + max. resid. norm for Fia-block= 4.369D-02 for orbital 1a + max. resid. fock norm = 4.564D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1599136818774 -2.4963731102 0.62135508925 0.195D-01 0.154D-09 + Exc =-0.683767634608 Coul = 1.30512272386 + N = 1.9998762591 + current damping = 0.100 + + Norm of current diis error: 0.26289E-01 + max. resid. norm for Fia-block= 8.187D-03 for orbital 1a + max. resid. fock norm = 9.849D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1601210121227 -2.5030782070 0.62785285583 0.462D-03 0.140D-09 + Exc =-0.690450193873 Coul = 1.31830304970 + N = 1.9998732655 + current damping = 0.100 + + Norm of current diis error: 0.13671E-02 + max. resid. norm for Fia-block= 5.110D-04 for orbital 1a + max. resid. fock norm = 1.509D-03 for orbital 4a + + End of SCF iterations + + convergence criteria cannot be satisfied within 4 iterations ! + + + ------------------------------------------ + | total energy = -1.16012101212 | + ------------------------------------------ + : kinetic energy = 1.10093279029 : + : potential energy = -2.26105380242 : + : virial theorem = 1.94898099318 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + ATTENTION : $energy will not be updated since + this calculation did not converge (sob) + + A POSSIBLE REASON MAY BE THAT ... + - THE GEOMETRY IS FAR FROM BEING REASONABLE + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.37732 0.05681 0.30857 0.68506 1.10832 + eV -10.2674 1.5460 8.3968 18.6416 30.1592 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.10832 1.75149 1.88355 1.88355 3.38641 + eV 30.1592 47.6609 51.2544 51.2544 92.1497 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.496003 -1.496003 + yy 0.000000 -1.496003 -1.496003 + zz 0.977758 -2.060439 -1.082681 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -1.358229 + anisotropy= 0.413321 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37731768 H = -10.26734 eV + LUMO : 0.05681422 H = +1.54599 eV + HOMO-LUMO gap: 0.43413190 H = +11.81334 eV + + ============================================================================== + + ATTENTION: ridft did not converge! + + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.10 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-03 16:34:21.646 + diff --git a/tests/testfiles/outputs/riper.out b/tests/testfiles/outputs/riper.out new file mode 100644 index 0000000..06b17f1 --- /dev/null +++ b/tests/testfiles/outputs/riper.out @@ -0,0 +1,665 @@ + + riper (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-03 13:49:54.738 + + Number of MKL threads: 1 + + ************************************************************************* + ridft + ************************************************************************* + + + + ************************************************************************* + ************************************************************************* + *** _ _ _ _ *** + *** | |_ _ _ _ _| |__ ___ _ __ ___| |___( )___ *** + *** | _| || | '_| '_ \/ _ \ ' \/ _ \ / -_)/(_-< *** + *** \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/ *** + *** ___ ___ *** + *** // ) ) / / // ) ) // / / // ) ) *** + *** //___/ / / / //___/ / //____ //___/ / *** + *** / ___ ( / / / ____ / / ____ / ___ ( *** + *** // | | / / // // // | | *** + *** // | | __/ /___ // //____/ / // | | *** + *** *** + ************************************************************************* + ************************************************************************* + *************************** PROGRAM RIPER ******************************* + ****** Density Functional Theory with periodic boundary conditions ****** + ****** ****** + ****** Developed by the groups in Jena (M. Sierka) ****** + ****** and Munich (A. Burow) ****** + ************************************************************************* + + + References: + + (1) General implementation: + R. Lazarski, A. M. Burow, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods + J. Chem. Theory Comput. 2015, 11, 3029-3041 + R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods: Analytical + Gradients + J. Comput. Chem. 2016, 57, 2518–2526 + (2) DFT implementation: + A. M. Burow, M. Sierka + Linear Scaling Hierarchical Integration Scheme For the + Exchange-Correlation Term in Molecular and Periodic Systems + J. Chem. Theory Comput. 2011, 7, 3097-3104 + (3) RI/DF approximation: + A. M. Burow, M. Sierka, F. Mohamed + Resolution of Identity Approximation for the Coulomb Term in + Molecular and Periodic Systems + J. Chem. Phys. 2009, 131, 214101/1-214101/6 + (4) Low-Memory Iterative Density Fitting (LMIDF) method: + L. Grajciar + Low-Memory Iterative Density Fitting + J. Comput. Chem. 2015, 36, 1521-1535 + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.94486306 0.50000000 0.50000000 h 1.000 0 + 2.83458919 0.50000000 0.50000000 h 1.000 0 + + center of nuclear mass : 1.88972612 0.50000000 0.50000000 + center of nuclear charge: 1.88972612 0.50000000 0.50000000 + + + +--------------------------------------------------+ + | Periodic system found: PBC structure information | + +--------------------------------------------------+ + + Cell parameters (au,deg.) + +------------------------------------------------------------------------- + | |a| | + +------------------------------------------------------------------------- + 3.77945225 + +------------------------------------------------------------------------- + + Shortest interatomic distance (bohr): 1.8897 + + Periodicity in 1 dimensions + + Direct space cell vectors (au): + a 3.77945225 0.00000000 0.00000000 + + Reciprocal space cell vectors (au): + a 1.66245924 -0.00000000 -0.00000000 + + +--------------------------------------------------+ + | Fractional crystal coordinates | + +--------------------------------------------------+ + + atom fractional coordinates + h 0.25000000 0.50000000 0.50000000 + h 0.75000000 0.50000000 0.50000000 + + * BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 8 6 pob-TZVP [3s1p|5s1p] + --------------------------------------------------------------------------- + total: 2 16 12 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 8 + total number of cartesian basis functions : 12 + total number of SCF-basis functions : 12 + + + * AUXILIARY RI-J BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 universal [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + +--------------------------------------------------+ + | K-POINT MESH | + +--------------------------------------------------+ + + Total number of k points used for density integration: 4 + Number of symmetry distinct k points used: 2 + + Reciprocal space cell vector (au): + a 1.66245924 -0.00000000 -0.00000000 + Number of k-points along this vector: 4 + Fractional coordinates: + -0.3750 -0.1250 0.1250 0.3750 + + +--------------------------------------------------+ + | Summary of SCF and related options | + +--------------------------------------------------+ + + Energy and gradient calculation + Calculation of gradients with respect to cell parameters + Translation/rotation projected out of the gradient vector + Diagonalization of overlap matrices + Threshold for neglect of eigenvalues of overlap matrices: 0.1000E-05 + Diagonalization method set to: 2 + Maximum number of SCF iterations included in the DIIS: 4 + Automatic orbital shift for HOMO-LUMO gap below: 0.1000E+00 + + Fractional occupation numbers with Gaussian smearing + width of the smearing: 0.1000E-01 + + +--------------------------------------------------+ + | SCREENING OF BASIS FUNCTION PRODUCTS | + +--------------------------------------------------+ + + Threshold for shell products neglect: 0.3E-10 + Tolerance for shell products extents: 0.1E-07 + The biggest integral is expected to be: 0.1E+01 + Number of {mu,nu,L} shell products: 210 + Number of direct lattice vectors: 9 + + + +--------------------------------------------------+ + | INITIAL ORBITALS/BANDS | + +--------------------------------------------------+ + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + + Diagonalization of the overlap matrix requested + Threshold for eigenvalues: 0.1000E-05 + Total number of vectors: 12 + Largest eigenvalue: 0.5691E+01 + - for the k-point: 1 + Smallest eigenvalue: 0.2773E-03 + - for the k-point: 1 + Largest number of vectors: 12 + - for the k-point: 1 + Smallest number of vectors: 12 + - for the k-point: 1 + + BANDS have been orthonormalized + + +--------------------------------------------------+ + | DENSITY FUNCTIONAL THEORY | + +--------------------------------------------------+ + + DFT calculation will be performed + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + +--------------------------------------------------+ + | NUMERICAL INTEGRATION | + +--------------------------------------------------+ + + Will use smaller grid during SCF iterations and a grid + of size 3 for the last iteration. + + Integration of exchange-correlation term is performed with + Stratmann/Scuseria renormalization. + Specified sharpness parameter is .64000D+00. + Calculation of weight derivatives is switched OFF + Maximum number of grid points per atom: 5340 + Total number of grid points of the system: 9668 + + +--------------------------------------------------+ + | CONTINUOUS FAST MULTIPOLE METHOD | + +--------------------------------------------------+ + + Continuous Fast Multipole Method for the Coulomb term + order of multipole expansions: 20 + well-separateness criterion: 3.0000 + local multipole expansions switched on + local expansions incremented by: 2 + total number of centers: 222 + number of octree levels: 3 + number of boxes at all levels: 5 + max. number of NF boxes per box: 4 + length of the lowest level box: 12.3923 + length of the highest level box: 49.5693 + + Periodic boundary conditions - crystal field construction: + extent of the nuclei: 0.9449 + extent of electron density: 15.7074 + extent of auxiliary density: 10.0910 + final crystal field radius: 35.1416 + number of lattice vectors: 19 + + RI core memory information + core memory allocated for RI integrals: 1 MB + maximum memory needed for RI integrals: 1 MB + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.5746133979 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.26325E+01 + ---------------------------------------------------------- + + +--------------------------------------------------+ + | SCF iteration 1 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999904479259 + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.3741946604 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.82101E+00 + ---------------------------------------------------------- + SCF energy change = -1.319D+00 + Free energy change = -1.319D+00 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 0.5617309486 | + | COULOMB ENERGY = -1.2779050202 | + | EXCH. & CORR. ENERGY = -0.6032714173 | + |==================================================| + | TOTAL ENERGY = -1.3194454889 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.3194454889 | + | ENERGY (sigma->0) = -1.3194454889 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 2 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823900873 + + Norm of current diis error = 2.164D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2646250592 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.43646E+00 + ---------------------------------------------------------- + RMS of difference density = 8.170D-03 + SCF energy change = 1.812D-01 + Free energy change = 1.812D-01 + new damping factor = 0.350 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0432324934 | + | COULOMB ENERGY = -1.5082102700 | + | EXCH. & CORR. ENERGY = -0.6733157732 | + |==================================================| + | TOTAL ENERGY = -1.1382935497 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1382935497 | + | ENERGY (sigma->0) = -1.1382935497 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 3 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823336922 + + Norm of current diis error = 6.982D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2486682390 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.36283E+00 + ---------------------------------------------------------- + RMS of difference density = 1.623D-03 + SCF energy change = -2.056D-02 + Free energy change = -2.056D-02 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0623621889 | + | COULOMB ENERGY = -1.5383112287 | + | EXCH. & CORR. ENERGY = -0.6829052532 | + |==================================================| + | TOTAL ENERGY = -1.1588542930 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1588542930 | + | ENERGY (sigma->0) = -1.1588542930 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 4 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823155045 + + Norm of current diis error = 3.207D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2455862092 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.34449E+00 + ---------------------------------------------------------- + RMS of difference density = 7.914D-04 + SCF energy change = -3.288D-03 + Free energy change = -3.288D-03 + new damping factor = 0.200 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0744398822 | + | COULOMB ENERGY = -1.5490668887 | + | EXCH. & CORR. ENERGY = -0.6875156683 | + |==================================================| + | TOTAL ENERGY = -1.1621426748 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1621426748 | + | ENERGY (sigma->0) = -1.1621426748 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 5 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823204599 + + Norm of current diis error = 1.566D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2448847129 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.34002E+00 + ---------------------------------------------------------- + RMS of difference density = 2.815D-04 + SCF energy change = -2.870D-04 + Free energy change = -2.870D-04 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0790316116 | + | COULOMB ENERGY = -1.5523155206 | + | EXCH. & CORR. ENERGY = -0.6891457211 | + |==================================================| + | TOTAL ENERGY = -1.1624296301 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624296301 | + | ENERGY (sigma->0) = -1.1624296301 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 6 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823421064 + + Norm of current diis error = 1.509D-03 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2447544772 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.33921E+00 + ---------------------------------------------------------- + RMS of difference density = 1.153D-04 + SCF energy change = -1.941D-05 + Free energy change = -1.941D-05 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0804951523 | + | COULOMB ENERGY = -1.5532360030 | + | EXCH. & CORR. ENERGY = -0.6897081905 | + |==================================================| + | TOTAL ENERGY = -1.1624490412 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624490412 | + | ENERGY (sigma->0) = -1.1624490412 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 7 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823483739 + + Norm of current diis error = 1.621D-04 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2445310661 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.33914E+00 + ---------------------------------------------------------- + RMS of difference density = 2.215D-05 + SCF energy change = -6.440D-07 + Free energy change = -6.440D-07 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0807342394 | + | COULOMB ENERGY = -1.5533770789 | + | EXCH. & CORR. ENERGY = -0.6898068457 | + |==================================================| + | TOTAL ENERGY = -1.1624496852 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624496852 | + | ENERGY (sigma->0) = -1.1624496852 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 8 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823494392 + + Norm of current diis error = 1.878D-05 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2446105663 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.33913E+00 + ---------------------------------------------------------- + RMS of difference density = 2.661D-06 + SCF energy change = -6.205D-09 + Free energy change = -6.205D-09 + new damping factor = 0.150 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0807457426 | + | COULOMB ENERGY = -1.5533816626 | + | EXCH. & CORR. ENERGY = -0.6898137714 | + |==================================================| + | TOTAL ENERGY = -1.1624496914 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624496914 | + | ENERGY (sigma->0) = -1.1624496914 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF converged - final SCF iteration | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823495619 + + + SCF converged within 8 cycles. + + +--------------------------------------------------+ + | FINAL ENERGIES | + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0807470203 | + | COULOMB ENERGY = -1.5533821582 | + | EXCH. & CORR. ENERGY = -0.6898145535 | + |==================================================| + | TOTAL ENERGY = -1.1624496915 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624496915 | + | ENERGY (sigma->0) = -1.1624496915 | + +--------------------------------------------------+ + + + ------------------ Fermi Level Statistics ---------------- + Lowest unoccupied band = 0.036726 + Highest occupied band = -0.302408 + Band gap = 0.339134 + Band gap middle = -0.132841 + Fermi level = -0.244611 + ---------------------------------------------------------- + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + Translation projected out of the gradient vector + + --------------------------------------------- + stress tensor, raw: + in the order xx,xy,yy,xz,yz,zz,yx,zx,zy + 4.349469351516644E-002 + -1.448521157021102E-015 + 1.919282176698976E-016 + -1.448521157021102E-015 + 1.919282176698976E-016 + 1.922531820137512E-016 + 8.955341178671697E-012 + 8.955281581017560E-012 + 1.922531820137512E-016 + --------------------------------------------- + + : data group $grad is missing + + *** cartesian gradients written onto *** + + Keyword $gradlatt missing in file + + + ------------------------------------------------------------------------ + RIPER profiling cpu wall ratio + ------------------------------------------------------------------------ + module sec % sec % + ------------------------------------------------------------------------ + RIPER 0.6 100.00 0.6 100.00 1.0 + Preliminaries 0.0 1.72 0.0 1.70 1.0 + BANDS init 0.0 0.15 0.0 0.15 0.9 + DFT grid setup 0.0 5.04 0.0 4.95 1.0 + DFT atomic grids 0.0 0.12 0.0 0.11 0.7 + DFT system grid 0.0 4.67 0.0 4.58 1.0 + DFT octree 0.0 0.24 0.0 0.24 1.0 + CFMM preliminaries 0.1 13.16 0.1 12.88 1.0 + PQ matrix 0.0 0.64 0.0 0.63 1.0 + PQ CFF 0.0 0.61 0.0 0.60 1.0 + SCF 0.4 62.44 0.4 63.36 1.0 + nuclear energy 0.0 0.11 0.0 0.11 0.6 + jmat nuclear 0.0 0.28 0.0 0.28 1.0 + FON 0.0 0.14 0.0 0.14 0.8 + SCF looop 0.4 61.58 0.4 62.50 1.0 + XC matrix 0.3 49.86 0.3 48.66 1.0 + Coulomb total 0.1 10.25 0.1 10.00 1.0 + gamma vector 0.0 4.84 0.0 4.72 1.0 + gamma CFF 0.0 1.44 0.0 1.41 1.0 + gamma CNF FF 0.0 2.29 0.0 2.23 1.0 + gamma CNF FF mom 0.0 1.19 0.0 1.16 1.0 + gamma CNF FF p. 1 0.0 0.28 0.0 0.27 1.0 + gamma CNF FF p. 2 0.0 0.44 0.0 0.43 1.0 + gamma CNF FF p. 3 0.0 0.21 0.0 0.20 1.0 + gamma CNF NF 0.0 1.10 0.0 1.07 1.0 + gamma CNF NF p. 1 0.0 0.70 0.0 0.68 1.0 + gamma CNF NF p. 2 0.0 0.40 0.0 0.38 1.0 + Coulomb matrix 0.0 5.39 0.0 5.26 1.0 + jmat CFF 0.0 1.41 0.0 1.39 1.0 + jmat CNF FF 0.0 2.15 0.0 2.08 1.0 + jmat CNF FF mom 0.0 0.16 0.0 0.16 1.0 + jmat CNF FF p. 1 0.0 0.27 0.0 0.27 1.0 + jmat CNF FF p. 2 0.0 0.46 0.0 0.45 1.0 + jmat CNF FF p. 3 0.0 0.20 0.0 0.20 1.0 + jmat CNF NF 0.0 0.19 0.0 0.19 1.0 + elec. en. aux 0.0 1.62 0.0 1.59 1.0 + DIIS 0.0 0.16 0.0 2.32 0.1 + SCF solve 0.0 0.20 0.0 0.20 1.0 + MO dump 0.0 0.83 0.0 1.07 0.8 + mos dump 0.0 0.19 0.0 0.19 1.0 + Gradient 0.1 16.78 0.1 16.28 1.0 + grad XC 0.0 6.16 0.0 5.98 1.0 + grad weights 0.0 5.06 0.0 4.90 1.0 + grad Coulomb 0.0 5.21 0.0 5.06 1.0 + grad CFF 0.0 0.85 0.0 0.82 1.0 + CFF dauxaux 0.0 0.23 0.0 0.23 1.0 + CFF drho 0.0 0.49 0.0 0.48 1.0 + grad FF CNF 0.0 1.63 0.0 1.58 1.0 + CNF FF dnuc 0.0 0.21 0.0 0.20 1.0 + CNF FF daux 0.0 0.25 0.0 0.24 1.0 + CNF FF drho 0.0 0.60 0.0 0.59 1.0 + grad NF CNF 0.0 2.74 0.0 2.66 1.0 + CNF NF drhoaux 0.0 1.58 0.0 1.53 1.0 + CNF NF dauxaux 0.0 0.14 0.0 0.13 0.8 + CNF NF drhonuc 0.0 1.02 0.0 0.99 1.0 + ------------------------------------------------------------------------ + sum 2.3 380.34 2.3 380.69 1.0 + ------------------------------------------------------------------------ + + + ------------------------------------------------------------------------ + total cpu-time : 0.60 seconds + total wall-time : 0.62 seconds + ------------------------------------------------------------------------ + + **** riper : all done **** + + + 2021-12-03 13:49:55.349 + diff --git a/tests/testfiles/outputs/riper_unconverged.out b/tests/testfiles/outputs/riper_unconverged.out new file mode 100644 index 0000000..8200384 --- /dev/null +++ b/tests/testfiles/outputs/riper_unconverged.out @@ -0,0 +1,481 @@ + + riper (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-03 16:39:57.894 + + Number of MKL threads: 1 + + ************************************************************************* + ridft + ************************************************************************* + + + + ************************************************************************* + ************************************************************************* + *** _ _ _ _ *** + *** | |_ _ _ _ _| |__ ___ _ __ ___| |___( )___ *** + *** | _| || | '_| '_ \/ _ \ ' \/ _ \ / -_)/(_-< *** + *** \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/ *** + *** ___ ___ *** + *** // ) ) / / // ) ) // / / // ) ) *** + *** //___/ / / / //___/ / //____ //___/ / *** + *** / ___ ( / / / ____ / / ____ / ___ ( *** + *** // | | / / // // // | | *** + *** // | | __/ /___ // //____/ / // | | *** + *** *** + ************************************************************************* + ************************************************************************* + *************************** PROGRAM RIPER ******************************* + ****** Density Functional Theory with periodic boundary conditions ****** + ****** ****** + ****** Developed by the groups in Jena (M. Sierka) ****** + ****** and Munich (A. Burow) ****** + ************************************************************************* + + + References: + + (1) General implementation: + R. Lazarski, A. M. Burow, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods + J. Chem. Theory Comput. 2015, 11, 3029-3041 + R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods: Analytical + Gradients + J. Comput. Chem. 2016, 57, 2518–2526 + (2) DFT implementation: + A. M. Burow, M. Sierka + Linear Scaling Hierarchical Integration Scheme For the + Exchange-Correlation Term in Molecular and Periodic Systems + J. Chem. Theory Comput. 2011, 7, 3097-3104 + (3) RI/DF approximation: + A. M. Burow, M. Sierka, F. Mohamed + Resolution of Identity Approximation for the Coulomb Term in + Molecular and Periodic Systems + J. Chem. Phys. 2009, 131, 214101/1-214101/6 + (4) Low-Memory Iterative Density Fitting (LMIDF) method: + L. Grajciar + Low-Memory Iterative Density Fitting + J. Comput. Chem. 2015, 36, 1521-1535 + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.94486306 0.50000000 0.50000000 h 1.000 0 + 2.83458919 0.50000000 0.50000000 h 1.000 0 + + center of nuclear mass : 1.88972612 0.50000000 0.50000000 + center of nuclear charge: 1.88972612 0.50000000 0.50000000 + + + +--------------------------------------------------+ + | Periodic system found: PBC structure information | + +--------------------------------------------------+ + + Cell parameters (au,deg.) + +------------------------------------------------------------------------- + | |a| | + +------------------------------------------------------------------------- + 3.77945225 + +------------------------------------------------------------------------- + + Shortest interatomic distance (bohr): 1.8897 + + Periodicity in 1 dimensions + + Direct space cell vectors (au): + a 3.77945225 0.00000000 0.00000000 + + Reciprocal space cell vectors (au): + a 1.66245924 -0.00000000 -0.00000000 + + +--------------------------------------------------+ + | Fractional crystal coordinates | + +--------------------------------------------------+ + + atom fractional coordinates + h 0.25000000 0.50000000 0.50000000 + h 0.75000000 0.50000000 0.50000000 + + * BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 8 6 pob-TZVP [3s1p|5s1p] + --------------------------------------------------------------------------- + total: 2 16 12 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 8 + total number of cartesian basis functions : 12 + total number of SCF-basis functions : 12 + + + * AUXILIARY RI-J BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 universal [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + +--------------------------------------------------+ + | K-POINT MESH | + +--------------------------------------------------+ + + Total number of k points used for density integration: 4 + Number of symmetry distinct k points used: 2 + + Reciprocal space cell vector (au): + a 1.66245924 -0.00000000 -0.00000000 + Number of k-points along this vector: 4 + Fractional coordinates: + -0.3750 -0.1250 0.1250 0.3750 + + +--------------------------------------------------+ + | Summary of SCF and related options | + +--------------------------------------------------+ + + Energy and gradient calculation + Calculation of gradients with respect to cell parameters + Translation/rotation projected out of the gradient vector + Diagonalization of overlap matrices + Threshold for neglect of eigenvalues of overlap matrices: 0.1000E-05 + Diagonalization method set to: 2 + Maximum number of SCF iterations included in the DIIS: 4 + Automatic orbital shift for HOMO-LUMO gap below: 0.1000E+00 + + Fractional occupation numbers with Gaussian smearing + width of the smearing: 0.1000E-01 + + +--------------------------------------------------+ + | SCREENING OF BASIS FUNCTION PRODUCTS | + +--------------------------------------------------+ + + Threshold for shell products neglect: 0.3E-10 + Tolerance for shell products extents: 0.1E-07 + The biggest integral is expected to be: 0.1E+01 + Number of {mu,nu,L} shell products: 210 + Number of direct lattice vectors: 9 + + + +--------------------------------------------------+ + | INITIAL ORBITALS/BANDS | + +--------------------------------------------------+ + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + + Diagonalization of the overlap matrix requested + Threshold for eigenvalues: 0.1000E-05 + Total number of vectors: 12 + Largest eigenvalue: 0.5691E+01 + - for the k-point: 1 + Smallest eigenvalue: 0.2773E-03 + - for the k-point: 1 + Largest number of vectors: 12 + - for the k-point: 1 + Smallest number of vectors: 12 + - for the k-point: 1 + + BANDS have been orthonormalized + + +--------------------------------------------------+ + | DENSITY FUNCTIONAL THEORY | + +--------------------------------------------------+ + + DFT calculation will be performed + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + +--------------------------------------------------+ + | NUMERICAL INTEGRATION | + +--------------------------------------------------+ + + Will use smaller grid during SCF iterations and a grid + of size 3 for the last iteration. + + Integration of exchange-correlation term is performed with + Stratmann/Scuseria renormalization. + Specified sharpness parameter is .64000D+00. + Calculation of weight derivatives is switched OFF + Maximum number of grid points per atom: 5340 + Total number of grid points of the system: 9668 + + +--------------------------------------------------+ + | CONTINUOUS FAST MULTIPOLE METHOD | + +--------------------------------------------------+ + + Continuous Fast Multipole Method for the Coulomb term + order of multipole expansions: 20 + well-separateness criterion: 3.0000 + local multipole expansions switched on + local expansions incremented by: 2 + total number of centers: 222 + number of octree levels: 3 + number of boxes at all levels: 5 + max. number of NF boxes per box: 4 + length of the lowest level box: 12.3923 + length of the highest level box: 49.5693 + + Periodic boundary conditions - crystal field construction: + extent of the nuclei: 0.9449 + extent of electron density: 15.7074 + extent of auxiliary density: 10.0910 + final crystal field radius: 35.1416 + number of lattice vectors: 19 + + RI core memory information + core memory allocated for RI integrals: 1 MB + maximum memory needed for RI integrals: 1 MB + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.5746133979 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.26325E+01 + ---------------------------------------------------------- + + +--------------------------------------------------+ + | SCF iteration 1 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999904479259 + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.3741946604 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.82101E+00 + ---------------------------------------------------------- + SCF energy change = -1.319D+00 + Free energy change = -1.319D+00 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 0.5617309486 | + | COULOMB ENERGY = -1.2779050202 | + | EXCH. & CORR. ENERGY = -0.6032714173 | + |==================================================| + | TOTAL ENERGY = -1.3194454889 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.3194454889 | + | ENERGY (sigma->0) = -1.3194454889 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 2 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823900873 + + Norm of current diis error = 2.164D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2646250592 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.43646E+00 + ---------------------------------------------------------- + RMS of difference density = 8.170D-03 + SCF energy change = 1.812D-01 + Free energy change = 1.812D-01 + new damping factor = 0.350 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0432324934 | + | COULOMB ENERGY = -1.5082102700 | + | EXCH. & CORR. ENERGY = -0.6733157732 | + |==================================================| + | TOTAL ENERGY = -1.1382935497 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1382935497 | + | ENERGY (sigma->0) = -1.1382935497 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 3 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823336922 + + Norm of current diis error = 6.982D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2486682390 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.36283E+00 + ---------------------------------------------------------- + RMS of difference density = 1.623D-03 + SCF energy change = -2.056D-02 + Free energy change = -2.056D-02 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0623621889 | + | COULOMB ENERGY = -1.5383112287 | + | EXCH. & CORR. ENERGY = -0.6829052532 | + |==================================================| + | TOTAL ENERGY = -1.1588542930 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1588542930 | + | ENERGY (sigma->0) = -1.1588542930 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 4 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823155045 + + Norm of current diis error = 3.207D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2455862092 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.34449E+00 + ---------------------------------------------------------- + RMS of difference density = 7.914D-04 + SCF energy change = -3.288D-03 + Free energy change = -3.288D-03 + new damping factor = 0.200 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0744398822 | + | COULOMB ENERGY = -1.5490668887 | + | EXCH. & CORR. ENERGY = -0.6875156683 | + |==================================================| + | TOTAL ENERGY = -1.1621426748 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1621426748 | + | ENERGY (sigma->0) = -1.1621426748 | + +--------------------------------------------------+ + + + SCF HAS NOT converged within 4 cycles. + + +--------------------------------------------------+ + | FINAL ENERGIES | + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0744398822 | + | COULOMB ENERGY = -1.5490668887 | + | EXCH. & CORR. ENERGY = -0.6875156683 | + |==================================================| + | TOTAL ENERGY = -1.1621426748 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1621426748 | + | ENERGY (sigma->0) = -1.1621426748 | + +--------------------------------------------------+ + + + ------------------ Fermi Level Statistics ---------------- + Lowest unoccupied band = 0.041366 + Highest occupied band = -0.303121 + Band gap = 0.344487 + Band gap middle = -0.130877 + Fermi level = -0.245586 + ---------------------------------------------------------- + + ------------------------------------------------------------------------ + RIPER profiling cpu wall ratio + ------------------------------------------------------------------------ + module sec % sec % + ------------------------------------------------------------------------ + RIPER 0.3 100.00 0.3 100.00 1.0 + Preliminaries 0.0 3.67 0.0 3.67 1.0 + BANDS init 0.0 0.34 0.0 0.34 1.0 + DFT grid setup 0.0 10.14 0.0 10.07 1.0 + DFT atomic grids 0.0 0.24 0.0 0.24 0.7 + DFT system grid 0.0 9.41 0.0 9.34 1.0 + DFT octree 0.0 0.47 0.0 0.46 1.0 + CFMM preliminaries 0.1 27.15 0.1 27.04 1.0 + PQ matrix 0.0 1.32 0.0 1.32 1.0 + PQ CFF 0.0 1.27 0.0 1.27 1.0 + SCF 0.2 57.24 0.2 57.43 1.0 + nuclear energy 0.0 0.22 0.0 0.22 0.7 + jmat nuclear 0.0 0.57 0.0 0.56 1.0 + FON 0.0 0.15 0.0 0.14 0.4 + SCF looop 0.2 55.86 0.2 56.04 1.0 + XC matrix 0.1 44.73 0.1 44.79 1.0 + Coulomb total 0.0 9.93 0.0 9.93 1.0 + gamma vector 0.0 4.90 0.0 4.90 1.0 + gamma CFF 0.0 1.23 0.0 1.24 1.0 + gamma CNF FF 0.0 2.07 0.0 2.07 1.0 + gamma CNF FF mom 0.0 1.06 0.0 1.06 1.0 + gamma CNF FF p. 1 0.0 0.26 0.0 0.25 0.7 + gamma CNF FF p. 2 0.0 0.41 0.0 0.41 1.0 + gamma CNF FF p. 3 0.0 0.19 0.0 0.19 0.6 + gamma CNF NF 0.0 1.59 0.0 1.58 1.0 + gamma CNF NF p. 1 0.0 1.21 0.0 1.21 1.0 + gamma CNF NF p. 2 0.0 0.37 0.0 0.37 1.0 + Coulomb matrix 0.0 5.00 0.0 5.01 1.0 + jmat CFF 0.0 1.31 0.0 1.31 1.0 + jmat CNF FF 0.0 1.99 0.0 1.99 1.0 + jmat CNF FF mom 0.0 0.15 0.0 0.15 0.4 + jmat CNF FF p. 1 0.0 0.25 0.0 0.25 0.7 + jmat CNF FF p. 2 0.0 0.40 0.0 0.40 1.0 + jmat CNF FF p. 3 0.0 0.18 0.0 0.18 0.5 + jmat CNF NF 0.0 0.18 0.0 0.19 0.5 + elec. en. aux 0.0 1.51 0.0 1.50 1.0 + DIIS 0.0 0.17 0.0 0.17 0.5 + SCF solve 0.0 0.20 0.0 0.20 0.6 + MO dump 0.0 0.65 0.0 0.78 0.8 + mos dump 0.0 0.39 0.0 0.39 1.0 + ------------------------------------------------------------------------ + sum 1.0 348.76 1.0 349.08 1.0 + ------------------------------------------------------------------------ + + + ------------------------------------------------------------------------ + total cpu-time : 0.29 seconds + total wall-time : 0.29 seconds + ------------------------------------------------------------------------ + + **** riper : all done **** + + + 2021-12-03 16:39:58.182 + diff --git a/tests/testfiles/reference_runs/dscf/basis b/tests/testfiles/reference_runs/dscf/basis new file mode 100755 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/reference_runs/dscf/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/dscf/control b/tests/testfiles/reference_runs/dscf/control new file mode 100755 index 0000000..9f2da9f --- /dev/null +++ b/tests/testfiles/reference_runs/dscf/control @@ -0,0 +1,69 @@ +$redund_inp + metric 3 +$coord file=coord +$title +dscf +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step dscf +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.70681456796201E-05 +$last SCF energy change = -1.1693314 +$charge from dscf + 0.000 (not to be modified here) +$dipole from dscf + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/dscf/coord b/tests/testfiles/reference_runs/dscf/coord new file mode 100755 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/reference_runs/dscf/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/reference_runs/dscf/dscf.out b/tests/testfiles/reference_runs/dscf/dscf.out new file mode 100755 index 0000000..99e5d04 --- /dev/null +++ b/tests/testfiles/reference_runs/dscf/dscf.out @@ -0,0 +1,295 @@ + + dscf (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 10:48:52.473 + + + + d s c f - program + + idea & directorship : reinhart ahlrichs + program development : marco haeser + michael baer + dft version : oliver treutler + + + quantum chemistry group + universitaet karlsruhe + germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + dscf + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + DSCF restart information will be dumped onto file mos + + Overall gridpoints after grid construction = 1698 + + current damping : 0.300 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1316928614064 -2.3712699711 0.52447277059 0.000D+00 0.833D-09 + Exc = -0.608973085410 N = 1.9999417041 + max. resid. norm for Fia-block= 1.289D-01 for orbital 1a + max. resid. fock norm = 2.165D-01 for orbital 2a + Delta Eig. = 41.5521251148 eV + + current damping : 0.250 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1630817196136 -2.4537726002 0.57558654153 0.183D+00 0.499D-09 + Exc = -0.662984557813 N = 1.9999059585 + Norm of current diis error: 0.12340 + max. resid. norm for Fia-block= 4.497D-02 for orbital 1a + max. resid. fock norm = 4.497D-02 for orbital 1a + Delta Eig. = 9.1513509742 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1689485987019 -2.4869004345 0.60284749672 0.192D-01 0.384D-09 + Exc = -0.691887404044 N = 1.9998911468 + Norm of current diis error: 0.28891E-01 + max. resid. norm for Fia-block= 1.007D-02 for orbital 1a + max. resid. fock norm = 1.007D-02 for orbital 1a + Delta Eig. = 1.9335736432 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1692919082078 -2.4949464116 0.61055016433 0.141D-14 0.346D-09 + Exc = -0.700079767547 N = 1.9998874734 + Norm of current diis error: 0.24547E-02 + max. resid. norm for Fia-block= 8.502D-04 for orbital 1a + max. resid. fock norm = 8.502D-04 for orbital 1a + Delta Eig. = 0.1626575837 eV + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1692944001190 -2.4956045517 0.61120581247 0.166D-14 0.327D-09 + Exc = -0.700777753645 N = 1.9998871711 + Norm of current diis error: 0.20929E-03 + max. resid. norm for Fia-block= 7.287D-05 for orbital 1a + max. resid. fock norm = 7.287D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + Delta Eig. = 0.0141900082 eV + + ENERGY CONVERGED ! + + Evaluating v_xc on big grid + Overall gridpoints after grid construction = 7420 + + current damping : 0.100 + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1693314341945 -2.4956608035 0.61122503026 0.149D-15 0.313D-09 + Exc = -0.700874639574 N = 2.0000004981 + max. resid. norm for Fia-block= 7.068D-06 for orbital 1a + max. resid. fock norm = 7.068D-06 for orbital 1a + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + dscf + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16933143419 | + ------------------------------------------ + : kinetic energy = 1.10518695141 : + : potential energy = -2.27451838560 : + : virial theorem = 1.94514430989 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.38352 0.05907 0.31360 0.73879 + eV -10.4362 1.6075 8.5337 20.1038 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.463419 -1.463419 + yy 0.000000 -1.463419 -1.463419 + zz 0.977758 -2.121861 -1.144104 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.356981 + anisotropy= 0.319315 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38351961 H = -10.43611 eV + LUMO : 0.05907256 H = +1.60745 eV + HOMO-LUMO gap: 0.44259218 H = +12.04355 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.10 seconds + total wall-time : 0.29 seconds + ------------------------------------------------------------------------ + + **** dscf : all done **** + + + 2021-12-16 10:48:52.742 + diff --git a/tests/testfiles/reference_runs/dscf/energy b/tests/testfiles/reference_runs/dscf/energy new file mode 100755 index 0000000..f7b20f4 --- /dev/null +++ b/tests/testfiles/reference_runs/dscf/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169331434195 1.105186951409 -2.274518385604 +$end diff --git a/tests/testfiles/reference_runs/dscf/mos b/tests/testfiles/reference_runs/dscf/mos new file mode 100755 index 0000000..ecbc4e0 --- /dev/null +++ b/tests/testfiles/reference_runs/dscf/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> dscf <--- +# SCF total energy is -1.1693314342 a.u. +# + 1 a eigenvalue=-.38351961188457D+00 nsaos=4 +0.42127260986704D+000.16262118500688D+000.42127260986704D+000.16262118500688D+00 + 2 a eigenvalue=0.59072563631028D-01 nsaos=4 +0.27286667621178D+000.17714547644332D+01-.27286667621178D+00-.17714547644332D+01 + 3 a eigenvalue=0.31360403375723D+00 nsaos=4 +-.70416122828053D+000.73065735255738D+00-.70416122828053D+000.73065735255738D+00 + 4 a eigenvalue=0.73879451464031D+00 nsaos=4 +0.12560810882780D+01-.17807071281744D+01-.12560810882780D+010.17807071281744D+01 +$end diff --git a/tests/testfiles/reference_runs/jobex/GEO_OPT_CONVERGED b/tests/testfiles/reference_runs/jobex/GEO_OPT_CONVERGED new file mode 100755 index 0000000..85244db --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/GEO_OPT_CONVERGED @@ -0,0 +1,22 @@ +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + + +Job ended at Tue 17 Aug 14:54:44 CEST 2021 + on machine fedora + by user davidwaroquiers + in directory /home/davidwaroquiers/Documents/Matgenix/Projects/2021/2021_02_Toyota_KMH1/Technical/jobex_flow_mp2/rlaunch/launcher_2021-08-17-12-54-43-255381 + +job.start file had been created with details about the job type: + +Tue 17 Aug 14:54:43 CEST 2021 +jobex WAS CALLED AS: jobex -rijk -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/jobex/auxbasis b/tests/testfiles/reference_runs/jobex/auxbasis new file mode 100755 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/jobex/basis b/tests/testfiles/reference_runs/jobex/basis new file mode 100755 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/jobex/control b/tests/testfiles/reference_runs/jobex/control new file mode 100755 index 0000000..316871b --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/control @@ -0,0 +1,82 @@ +$title +ridft_rimp2 +$symmetry c1 +$user-defined bonds file=coord +$coord file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ricc2 +$last SCF energy change = 0.39729435E-06 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.39599708E-06 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.78723632890298E-06 +$subenergy Etot E1 Ej Ex En +-1.124541483166 -2.467119420099 1.291540795209 -.6457703976045 0.6968075393292 +$end diff --git a/tests/testfiles/reference_runs/jobex/coord b/tests/testfiles/reference_runs/jobex/coord new file mode 100755 index 0000000..ba12391 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.71755825214138 h + 0.00000000000000 0.00000000000000 0.71755825214138 h +$user-defined bonds +$end diff --git a/tests/testfiles/reference_runs/jobex/energy b/tests/testfiles/reference_runs/jobex/energy new file mode 100755 index 0000000..8126f28 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.124582088103 1.09357144 -2.21815353 -.1575544537978E-01 + 2 -1.124272340475 1.06704788 -2.19132022 -.1624094214809E-01 + 3 -1.124530295084 1.07619989 -2.20073018 -.1607051764308E-01 + 4 -1.124541880460 1.07681076 -2.20135264 -.1605925476099E-01 + 5 -1.124541483166 1.07679147 -2.20133296 -.1605965075807E-01 +$end diff --git a/tests/testfiles/reference_runs/jobex/gradient b/tests/testfiles/reference_runs/jobex/gradient new file mode 100755 index 0000000..3015012 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/gradient @@ -0,0 +1,27 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1403375335 |dE/dxyz| = 0.020723 + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h + 0.00000000000000D+00 0.00000000000000D+00 0.14653155344001D-01 + 0.00000000000000D+00 0.00000000000000D+00 -.14653155344000D-01 + cycle = 2 MP2 energy = -1.1405132826 |dE/dxyz| = 0.011215 + 0.00000000000000 0.00000000000000 -0.72850497679953 h + 0.00000000000000 0.00000000000000 0.72850497679953 h + 0.00000000000000D+00 0.00000000000000D+00 -.79299167997107D-02 + 0.00000000000000D+00 0.00000000000000D+00 0.79299167997107D-02 + cycle = 3 MP2 energy = -1.1406008127 |dE/dxyz| = 0.000695 + 0.00000000000000 0.00000000000000 -0.71821423318487 h + 0.00000000000000 0.00000000000000 0.71821423318487 h + 0.00000000000000D+00 0.00000000000000D+00 -.49151541329523D-03 + 0.00000000000000D+00 0.00000000000000D+00 0.49151541329545D-03 + cycle = 4 MP2 energy = -1.1406011352 |dE/dxyz| = 0.000025 + 0.00000000000000 0.00000000000000 -0.71753424042324 h + 0.00000000000000 0.00000000000000 0.71753424042324 h + 0.00000000000000D+00 0.00000000000000D+00 0.17991571073461D-04 + 0.00000000000000D+00 0.00000000000000D+00 -.17991571073794D-04 + cycle = 5 MP2 energy = -1.1406011339 |dE/dxyz| = 0.000001 + 0.00000000000000 0.00000000000000 -0.71755825214138 h + 0.00000000000000 0.00000000000000 0.71755825214138 h + 0.00000000000000D+00 0.00000000000000D+00 -.48170318950325D-06 + 0.00000000000000D+00 0.00000000000000D+00 0.48170318978080D-06 +$end diff --git a/tests/testfiles/reference_runs/jobex/hessapprox b/tests/testfiles/reference_runs/jobex/hessapprox new file mode 100755 index 0000000..93daa75 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/hessapprox @@ -0,0 +1,8 @@ +$hessapprox + 0.131777474290D-81 0.000000000000D+00 0.131777474290D-81 0.000000000000D+00 + 0.000000000000D+00 0.374641476435D+00 0.632531876594D-80 0.000000000000D+00 + 0.000000000000D+00 -0.759645419661D-64 0.000000000000D+00 0.632531876594D-80 + 0.000000000000D+00 0.000000000000D+00 -0.759645419661D-64 0.000000000000D+00 + 0.000000000000D+00 -0.374641476435D+00 0.000000000000D+00 0.000000000000D+00 + 0.374641476435D+00 +$end diff --git a/tests/testfiles/reference_runs/jobex/job.last b/tests/testfiles/reference_runs/jobex/job.last new file mode 100755 index 0000000..7befb51 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/job.last @@ -0,0 +1,1047 @@ + +OPTIMIZATION CYCLE 4 +Tue 17 Aug 14:54:44 CEST 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-08-17 14:54:44.799 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.71753424 h 1.000 0 + 0.00000000 0.00000000 0.71753424 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 h 0.00000000000000 0.00000000000000 -0.71753424042324 + 2 h 0.00000000000000 0.00000000000000 0.71753424042324 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 h 0.00000000000000 0.00000000000000 0.00001799157107 + 2 h 0.00000000000000 0.00000000000000 -0.00001799157107 + ************************************************************************* + + norm of actual CARTESIAN gradient: 2.54439E-05 + + ENERGY = -1.1406011352 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 5 + Number of structures for GDIIS interpolation: 2 + GDIIS step: 0.000034 + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000003 0.0000010 + RMS of displacement yes 0.0000139 0.0005000 + RMS of gradient yes 0.0000104 0.0005000 + MAX displacement yes 0.0000240 0.0010000 + MAX gradient yes 0.0000180 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-08-17 14:54:44.804 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-08-17 14:54:44.823 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.71755825 h 1.000 0 + 0.00000000 0.00000000 0.71755825 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.696807539329 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6712442289455E-03 largest = 3.663054688023 + The symmetry information takes 1 MB + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.1245414830785 -2.4671232874 0.64577426503 0.000D+00 0.833D-09 + RI-K =-0.645774265029 Coul = 1.29154853006 + current damping = 0.300 + + max. resid. norm for Fia-block= 6.183D-06 for orbital 1a + max. resid. fock norm = 6.183D-06 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1245414831541 -2.4671205933 0.64577157079 0.308D-05 0.528D-09 + RI-K =-0.645771570787 Coul = 1.29154314157 + current damping = 0.300 + + Norm of current diis error: 0.54729E-05 + max. resid. norm for Fia-block= 2.692D-06 for orbital 1a + max. resid. fock norm = 2.692D-06 for orbital 1a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1245414831657 -2.4671194201 0.64577039760 0.134D-05 0.406D-09 + RI-K =-0.645770397604 Coul = 1.29154079521 + current damping = 0.150 + + Norm of current diis error: 0.15352E-05 + max. resid. norm for Fia-block= 7.872D-07 for orbital 1a + max. resid. fock norm = 7.872D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.12454148317 | + ------------------------------------------ + : kinetic energy = 1.07679147320 : + : potential energy = -2.20133295636 : + : virial theorem = 1.95753824053 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.58779 0.19342 0.48361 1.01726 + eV -15.9947 5.2633 13.1598 27.6811 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.506956 -1.506956 + yy 0.000000 -1.506956 -1.506956 + zz 1.029780 -2.203085 -1.173305 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.395739 + anisotropy= 0.333651 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.58778951 H = -15.99458 eV + LUMO : 0.19342147 H = +5.26327 eV + HOMO-LUMO gap: 0.78121098 H = +21.25784 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.02 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-08-17 14:54:44.841 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-08-17 14:54:44.860 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.71755825 h 1.000 0 + 0.00000000 0.00000000 0.71755825 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1245414831660 + Maximum orbital residual is 0.7872363289030E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.140601133924 + EMP2 from traces: -1.140601133924 + Delta : -0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.53E-14 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9864 0.0105 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.68 % ( 1 a ) + virtual : 0.53 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9864 0.0105 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.68 % ( 1 a ) + virtual : 0.53 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1406011339 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.038 1.038 in a.u. + + rotational constants + 0.00000 57.99657 57.99657 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.50965150 | -1.50965150 | 0.00000000 | + | xxqudlen (relax) | -1.50263147 | -1.50263147 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.50965150 | -1.50965150 | 0.00000000 | + | yyqudlen (relax) | -1.50263147 | -1.50263147 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.18511793 | -2.21489762 | 1.02977969 | + | zzqudlen (relax) | -1.17829574 | -2.20807543 | 1.02977969 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.16216787 0.00000000 0.00000000 + y -0.16216787 0.00000000 + z 0.32433574 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.16216787 a.u. + < Q(y'y') > = -0.16216787 a.u. + < Q(z'z') > = 0.32433574 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.50263147 0.00000000 0.00000000 + y 1.50263147 0.00000000 + z 2.20807543 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.50263147 a.u. + < y'y'> = 1.50263147 a.u. + < z'z'> = 2.20807543 a.u. + + Isotropic second moment: alpha = 1.73777946 a.u. + + Anisotropy of second moment: beta = 0.70544395 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.16226678 0.00000000 0.00000000 + y -0.16226678 0.00000000 + z 0.32453357 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.16226678 a.u. + < Q(y'y') > = -0.16226678 a.u. + < Q(z'z') > = 0.32453357 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.50965150 0.00000000 0.00000000 + y 1.50965150 0.00000000 + z 2.21489762 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.50965150 a.u. + < y'y'> = 1.50965150 a.u. + < z'z'> = 2.21489762 a.u. + + Isotropic second moment: alpha = 1.74473354 a.u. + + Anisotropy of second moment: beta = 0.70524612 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.4817032D-06 0.4817032D-06 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.278D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.48170319E-06 (atom 2 h ) + gradient norm : 0.68123118E-06 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-08-17 14:54:44.886 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.3225E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1799E-04 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/jobex/job.start b/tests/testfiles/reference_runs/jobex/job.start new file mode 100755 index 0000000..caffc3e --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/job.start @@ -0,0 +1,13 @@ + +Tue 17 Aug 14:54:43 CEST 2021 +jobex WAS CALLED AS: jobex -rijk -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/jobex/jobex.err b/tests/testfiles/reference_runs/jobex/jobex.err new file mode 100755 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/jobex/jobex.out b/tests/testfiles/reference_runs/jobex/jobex.out new file mode 100755 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/jobex/mos b/tests/testfiles/reference_runs/jobex/mos new file mode 100755 index 0000000..c47240e --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1245414832 a.u. +# + 1 a eigenvalue=-.58778951099569D+00 nsaos=4 +0.41477889131944D+000.17151557832833D+000.41477889131944D+000.17151557832833D+00 + 2 a eigenvalue=0.19342146844519D+00 nsaos=4 +0.14930338695780D+000.18857911840177D+01-.14930338695780D+00-.18857911840177D+01 + 3 a eigenvalue=0.48361106120750D+00 nsaos=4 +-.71478875276830D+000.73140106759936D+00-.71478875276829D+000.73140106759936D+00 + 4 a eigenvalue=0.10172554253246D+01 nsaos=4 +0.12562546939460D+01-.15736353982955D+01-.12562546939460D+010.15736353982955D+01 +$end diff --git a/tests/testfiles/reference_runs/jobex/time.stat b/tests/testfiles/reference_runs/jobex/time.stat new file mode 100755 index 0000000..01d4b43 --- /dev/null +++ b/tests/testfiles/reference_runs/jobex/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.385s +user 0m0.044s +sys 0m0.046s + +gradient + ricc2 ended normally + +real 0m0.403s +user 0m0.042s +sys 0m0.034s + +statpt + statpt ended normally + +real 0m0.093s +user 0m0.009s +sys 0m0.007s + +scf_energy + ridft ended normally + +real 0m0.036s +user 0m0.012s +sys 0m0.022s + +gradient + ricc2 ended normally + +real 0m0.046s +user 0m0.014s +sys 0m0.019s + + +statpt + statpt ended normally + +real 0m0.012s +user 0m0.007s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.028s +user 0m0.016s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.034s +user 0m0.017s +sys 0m0.016s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.007s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.027s +user 0m0.020s +sys 0m0.007s + +gradient + ricc2 ended normally + +real 0m0.034s +user 0m0.020s +sys 0m0.013s + + +statpt + statpt ended normally + +real 0m0.013s +user 0m0.010s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.027s +user 0m0.014s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.036s +user 0m0.018s +sys 0m0.017s + + diff --git a/tests/testfiles/reference_runs/ricc2/auxbasis b/tests/testfiles/reference_runs/ricc2/auxbasis new file mode 100755 index 0000000..a182a00 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/auxbasis @@ -0,0 +1,42 @@ +$cbas +* +h def-SV(P) +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jkbas +* +h def-SV(P) +# h (4s2p2d) / [2s2p2d] {31/11/11} +* + 3 s + 22.068343000 0.53033986000E-01 + 4.3905712000 0.39465220220 + 1.0540787000 0.91729877120 + 1 s + 0.27178740000 1.0000000000 + 1 p + 1.8529979000 1.0000000000 + 1 p + 0.38810340000 1.0000000000 + 1 d + 2.5579933000 1.0000000000 + 1 d + 0.32926490000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/ricc2/basis b/tests/testfiles/reference_runs/ricc2/basis new file mode 100755 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/ricc2/control b/tests/testfiles/reference_runs/ricc2/control new file mode 100755 index 0000000..f62f497 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/control @@ -0,0 +1,85 @@ +$title +ridft_rimp2 +$operating system unix +$symmetry c1 +$user-defined bonds file=coord +$coord file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + cbas =h def-SV(P) \ + jkbas =h def-SV(P) +$basis file=basis +$rundimensions + dim(fock,dens)=10 + natoms=2 + nshell=4 + nbf(CAO)=4 + dim(trafo[SAO<-->AO/CAO])=4 + rhfshells=1 + nbf(AO)=4 +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$ricore 500 +$rij +$jkbas file=auxbasis +$rik +$last step ricc2 +$orbital_max_rnorm 0.40695247521816E-06 +$last SCF energy change = -1.1245821 +$subenergy Etot E1 Ej Ex En +-1.124582088103 -2.492313713328 1.305254572334 -.6526272861666 0.7151043390581 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.15755445E-01 +$end diff --git a/tests/testfiles/reference_runs/ricc2/coord b/tests/testfiles/reference_runs/ricc2/coord new file mode 100755 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/reference_runs/ricc2/energy b/tests/testfiles/reference_runs/ricc2/energy new file mode 100755 index 0000000..c2ad4d9 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.124582088103 1.09357144 -2.21815353 -.1575544537978E-01 +$end diff --git a/tests/testfiles/reference_runs/ricc2/gradient b/tests/testfiles/reference_runs/ricc2/gradient new file mode 100755 index 0000000..a0f9263 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1403375335 |dE/dxyz| = 0.020723 + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h + 0.00000000000000D+00 0.00000000000000D+00 0.14653155344000D-01 + 0.00000000000000D+00 0.00000000000000D+00 -.14653155343999D-01 +$end diff --git a/tests/testfiles/reference_runs/ricc2/mos b/tests/testfiles/reference_runs/ricc2/mos new file mode 100755 index 0000000..349b630 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft_rimp2 <--- +# SCF total energy is -1.1245820881 a.u. +# + 1 a eigenvalue=-.59352945918221D+00 nsaos=4 +0.41735080338948D+000.16668128995103D+000.41735080338948D+000.16668128995103D+00 + 2 a eigenvalue=0.19731300818240D+00 nsaos=4 +0.14414289275110D+000.19428265205097D+01-.14414289275109D+00-.19428265205097D+01 + 3 a eigenvalue=0.47873458851118D+00 nsaos=4 +-.70649271344288D+000.72974184766907D+00-.70649271344288D+000.72974184766906D+00 + 4 a eigenvalue=0.10376926712415D+01 nsaos=4 +0.12772700379269D+01-.15919783195661D+01-.12772700379269D+010.15919783195661D+01 +$end diff --git a/tests/testfiles/reference_runs/ricc2/ricc2.out b/tests/testfiles/reference_runs/ricc2/ricc2.out new file mode 100755 index 0000000..3aa16e6 --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/ricc2.out @@ -0,0 +1,524 @@ + + ricc2 (fedora) : TURBOMOLE V7.3.1 () 25 Feb 2019 at 10:12:05 + Copyright (C) 2019 TURBOMOLE GmbH, Karlsruhe + + + 2021-07-07 13:40:39.319 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe, Bochum & Mainz + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + + ========================================================================= + + running in rimp2 compatibility mode + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +---------------------------------------------+ + | RI-SCF/CPHF auxiliary basis set information | + +---------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def-SV(P) [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 3 + frozen virtual : 0 + all together : 4 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 0.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.0 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.83E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1245820881030 + Maximum orbital residual is 0.4069524752182E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A RI-SCF based gradient calculation will be done. + A "jkbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.140337533483 + EMP2 from traces: -1.140337533483 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving RI-CPHF equations using a "jkbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 0.10E-04 + maximum number of simultaneous jacoby matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.15E-13 ( 1) + -------------------------------------------- + converged in 1 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9869 0.0100 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.66 % ( 1 a ) + virtual : 0.50 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 3 | 1.9869 0.0100 0.0029 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.65 % ( 1 a ) + virtual : 0.50 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1403375335 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.986 0.986 in a.u. + + rotational constants + 0.00000 61.08231 61.08231 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.48636036 | -1.48636036 | 0.00000000 | + | xxqudlen (relax) | -1.48061579 | -1.48061579 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.48636036 | -1.48636036 | 0.00000000 | + | yyqudlen (relax) | -1.48061579 | -1.48061579 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.17517979 | -2.15293733 | 0.97775755 | + | zzqudlen (relax) | -1.16957225 | -2.14732980 | 0.97775755 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.15552177 0.00000000 0.00000000 + y -0.15552177 0.00000000 + z 0.31104354 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.15552177 a.u. + < Q(y'y') > = -0.15552177 a.u. + < Q(z'z') > = 0.31104354 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.48061579 0.00000000 0.00000000 + y 1.48061579 0.00000000 + z 2.14732980 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.48061579 a.u. + < y'y'> = 1.48061579 a.u. + < z'z'> = 2.14732980 a.u. + + Isotropic second moment: alpha = 1.70285379 a.u. + + Anisotropy of second moment: beta = 0.66671401 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.15559029 0.00000000 0.00000000 + y -0.15559029 0.00000000 + z 0.31118057 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.15559029 a.u. + < Q(y'y') > = -0.15559029 a.u. + < Q(z'z') > = 0.31118057 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.48636036 0.00000000 0.00000000 + y 1.48636036 0.00000000 + z 2.15293733 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.48636036 a.u. + < y'y'> = 1.48636036 a.u. + < z'z'> = 2.15293733 a.u. + + Isotropic second moment: alpha = 1.70855268 a.u. + + Anisotropy of second moment: beta = 0.66657698 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.1465316D-01 -0.1465316D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.444D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.14653155E-01 (atom 1 h ) + gradient norm : 0.20722691E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-07-07 13:40:39.346 + diff --git a/tests/testfiles/reference_runs/ricc2/ridft.out b/tests/testfiles/reference_runs/ricc2/ridft.out new file mode 100755 index 0000000..cff9f2a --- /dev/null +++ b/tests/testfiles/reference_runs/ricc2/ridft.out @@ -0,0 +1,429 @@ + operating system is UNIX ! + + ridft (fedora) : TURBOMOLE V7.3.1 () 25 Feb 2019 at 10:12:05 + Copyright (C) 2019 TURBOMOLE GmbH, Karlsruhe + + + 2021-07-07 13:40:23.067 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-JK approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-JK AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 20 18 def-SV(P) [2s2p2d|4s2p2d] + --------------------------------------------------------------------------- + total: 2 40 36 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 12 + total number of cartesian basis functions : 40 + total number of SCF-basis functions : 36 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + RI-JK - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + forming (P|Q)**(-1/2) + eigenvalues of original matrix + smallest =0.6673435681009E-03 largest = 3.668925561348 + The symmetry information takes 1 MB + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + mo provided and orthogonalized by Cholesky decomposition + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + BLOCKING OF MOS FOR RI-K + + + occupied MOs partitioned into blocks of maximum length 1 + this requires 1 MiB core memory. + + MULTIPLE PASS Statistics + ---------------------------------------------------- + pass irrep lambda batch : MO to MO + ---------------------------------------------------- + 1 1 -> 1 1 -> 1 1 -> 1 + + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -1.0894806388492 -2.3712699711 0.56668499314 0.000D+00 0.833D-09 + RI-K =-0.566684993144 Coul = 1.13336998629 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.248D-01 for orbital 1a + max. resid. fock norm = 2.656D-01 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -1.1149876261846 -2.4373218963 0.60722993104 0.415D-01 0.506D-09 + RI-K =-0.607229931036 Coul = 1.21445986207 + current damping = 0.250 + + Norm of current diis error: 0.15429 + max. resid. norm for Fia-block= 7.213D-02 for orbital 1a + max. resid. fock norm = 7.213D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -1.1236086328256 -2.4768404547 0.63812748278 0.328D-01 0.366D-09 + RI-K =-0.638127482775 Coul = 1.27625496555 + current damping = 0.100 + + Norm of current diis error: 0.48860E-01 + max. resid. norm for Fia-block= 2.439D-02 for orbital 1a + max. resid. fock norm = 2.439D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 4 -1.1245652144362 -2.4903884345 0.65071888102 0.139D-01 0.319D-09 + RI-K =-0.650718881021 Coul = 1.30143776204 + current damping = 0.100 + + Norm of current diis error: 0.64108E-02 + max. resid. norm for Fia-block= 3.267D-03 for orbital 1a + max. resid. fock norm = 3.267D-03 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 5 -1.1245818755104 -2.4920995180 0.65241330343 0.191D-02 0.306D-09 + RI-K =-0.652413303433 Coul = 1.30482660687 + current damping = 0.100 + + Norm of current diis error: 0.71922E-03 + max. resid. norm for Fia-block= 3.689D-04 for orbital 1a + max. resid. fock norm = 3.689D-04 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 6 -1.1245820856971 -2.4922911554 0.65260473069 0.216D-03 0.304D-09 + RI-K =-0.652604730686 Coul = 1.30520946137 + current damping = 0.100 + + Norm of current diis error: 0.76512E-04 + max. resid. norm for Fia-block= 3.942D-05 for orbital 1a + max. resid. fock norm = 3.942D-05 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 7 -1.1245820880780 -2.4923116117 0.65262518455 0.231D-04 0.304D-09 + RI-K =-0.652625184553 Coul = 1.30525036911 + current damping = 0.100 + + Norm of current diis error: 0.78431E-05 + max. resid. norm for Fia-block= 4.050D-06 for orbital 1a + max. resid. fock norm = 4.050D-06 for orbital 1a +Subroutine ddmat can not establish optimal linear combination of delta densities ! + Next fock matrix will be calculated from scratch ! + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 8 -1.1245820881031 -2.4923137133 0.65262728617 0.237D-05 0.833D-09 + RI-K =-0.652627286167 Coul = 1.30525457233 + current damping = 0.100 + + Norm of current diis error: 0.78749E-06 + max. resid. norm for Fia-block= 4.070D-07 for orbital 1a + max. resid. fock norm = 4.070D-07 for orbital 1a + + End of SCF iterations + + convergence criteria satisfied after 8 iterations + + + ************************************************************************* + ridft_rimp2 + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.12458208810 | + ------------------------------------------ + : kinetic energy = 1.09357144315 : + : potential energy = -2.21815353126 : + : virial theorem = 1.97242473868 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.59353 0.19731 0.47873 1.03769 + eV -16.1509 5.3692 13.0271 28.2373 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.483414 -1.483414 + yy 0.000000 -1.483414 -1.483414 + zz 0.977758 -2.141389 -1.163631 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.376820 + anisotropy= 0.319783 + + ============================================================================== + + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-07-07 13:40:23.089 + diff --git a/tests/testfiles/reference_runs/ridft/auxbasis b/tests/testfiles/reference_runs/ridft/auxbasis new file mode 100755 index 0000000..3f3254a --- /dev/null +++ b/tests/testfiles/reference_runs/ridft/auxbasis @@ -0,0 +1,16 @@ +$jbas +* +h def-SV(P) +# h (4s2p) / [2s1p] {31/2} +* + 3 s + 9.3081300000 0.34466183000E-01 + 2.3067180000 0.12253379600 + 0.75201200000 0.18250021100 + 1 s + 0.27397800000 0.22150547900E-01 + 2 p + 2.0327040000 0.29513659100E-01 + 0.79025200000 0.32755872800E-01 +* +$end diff --git a/tests/testfiles/reference_runs/ridft/basis b/tests/testfiles/reference_runs/ridft/basis new file mode 100755 index 0000000..f47ff71 --- /dev/null +++ b/tests/testfiles/reference_runs/ridft/basis @@ -0,0 +1,13 @@ +$basis +* +h def-SV(P) +# h (4s) / [2s] {31} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/ridft/control b/tests/testfiles/reference_runs/ridft/control new file mode 100755 index 0000000..e73f5e0 --- /dev/null +++ b/tests/testfiles/reference_runs/ridft/control @@ -0,0 +1,75 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def-SV(P) \ + jbas =h def-SV(P) +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=4 + nbf(AO)=4 +$last step ridft +$dft + functional b-p + gridsize m3 +$orbital_max_rnorm 0.62788962305049E-05 +$last SCF energy change = -1.1693483 +$subenergy Etot E1 Ej Ex Ec En +-1.169348291103 -2.495762644154 1.312293137524 -.6529162908493 -.4806683268192E-010.7151043390581 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/ridft/coord b/tests/testfiles/reference_runs/ridft/coord new file mode 100755 index 0000000..3e17510 --- /dev/null +++ b/tests/testfiles/reference_runs/ridft/coord @@ -0,0 +1,5 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds +$end diff --git a/tests/testfiles/reference_runs/ridft/energy b/tests/testfiles/reference_runs/ridft/energy new file mode 100755 index 0000000..831cfc5 --- /dev/null +++ b/tests/testfiles/reference_runs/ridft/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.169348291103 1.105547242681 -2.274895533784 +$end diff --git a/tests/testfiles/reference_runs/ridft/mos b/tests/testfiles/reference_runs/ridft/mos new file mode 100755 index 0000000..91f1b15 --- /dev/null +++ b/tests/testfiles/reference_runs/ridft/mos @@ -0,0 +1,14 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1693482911 a.u. +# + 1 a eigenvalue=-.38344223267648D+00 nsaos=4 +0.42139383361068D+000.16249539097740D+000.42139383361068D+000.16249539097740D+00 + 2 a eigenvalue=0.58975928429238D-01 nsaos=4 +0.27268379025768D+000.17717140132909D+01-.27268379025769D+00-.17717140132909D+01 + 3 a eigenvalue=0.31308433534130D+00 nsaos=4 +-.70408869060128D+000.73068533895946D+00-.70408869060128D+000.73068533895946D+00 + 4 a eigenvalue=0.73857441419157D+00 nsaos=4 +0.12561208038430D+01-.17804491887928D+01-.12561208038430D+010.17804491887928D+01 +$end diff --git a/tests/testfiles/reference_runs/ridft/ridft.out b/tests/testfiles/reference_runs/ridft/ridft.out new file mode 100755 index 0000000..33aa0c7 --- /dev/null +++ b/tests/testfiles/reference_runs/ridft/ridft.out @@ -0,0 +1,439 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 11:36:54.173 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 4 2 def-SV(P) [2s|4s] + --------------------------------------------------------------------------- + total: 2 8 4 + --------------------------------------------------------------------------- + + total number of primitive shells : 4 + total number of contracted shells : 4 + total number of cartesian basis functions : 4 + total number of SCF-basis functions : 4 + + + integral neglect threshold : 0.83E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 10 5 def-SV(P) [2s1p|4s2p] + --------------------------------------------------------------------------- + total: 2 20 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.835490E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 4 1 + + number of basis functions : 4 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 10 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1317531926097 -2.3712699711 0.52441243938 0.000D+00 0.833D-09 + Exc =-0.608973085410 Coul = 1.13338552479 + N = 1.9999417041 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.288D-01 for orbital 1a + max. resid. fock norm = 2.166D-01 for orbital 2a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1630628087577 -2.4536349027 0.57546775484 0.182D+00 0.499D-09 + Exc =-0.662876603678 Coul = 1.23834435852 + N = 1.9999060193 + current damping = 0.250 + + Norm of current diis error: 0.12360 + max. resid. norm for Fia-block= 4.513D-02 for orbital 1a + max. resid. fock norm = 4.513D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1689657302005 -2.4868883463 0.60281827702 0.192D-01 0.384D-09 + Exc =-0.691875533153 Coul = 1.29469381018 + N = 1.9998911523 + current damping = 0.100 + + Norm of current diis error: 0.29152E-01 + max. resid. norm for Fia-block= 1.020D-02 for orbital 1a + max. resid. fock norm = 1.020D-02 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1693095918622 -2.4950378212 0.61062389032 0.206D-14 0.345D-09 + Exc =-0.700176439281 Coul = 1.31080032960 + N = 1.9998874314 + current damping = 0.100 + + Norm of current diis error: 0.24819E-02 + max. resid. norm for Fia-block= 8.630D-04 for orbital 1a + max. resid. fock norm = 8.630D-04 for orbital 1a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1693113221476 -2.4957056883 0.61129002707 0.158D-15 0.341D-09 + Exc =-0.700885419580 Coul = 1.31217544665 + N = 1.9998871246 + current damping = 0.100 + + Norm of current diis error: 0.21116E-03 + max. resid. norm for Fia-block= 7.380D-05 for orbital 1a + max. resid. fock norm = 7.380D-05 for orbital 1a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1693482911033 -2.4957626442 0.61131001399 0.226D-15 0.299D-09 + Exc =-0.700983123531 Coul = 1.31229313752 + N = 2.0000004975 + current damping = 0.100 + + Norm of current diis error: 0.16868E-04 + max. resid. norm for Fia-block= 5.906D-06 for orbital 1a + max. resid. fock norm = 6.279D-06 for orbital 2a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16934829110 | + ------------------------------------------ + : kinetic energy = 1.10554724268 : + : potential energy = -2.27489553378 : + : virial theorem = 1.94543879791 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a + eigenvalues H -0.38344 0.05898 0.31308 0.73857 + eV -10.4341 1.6048 8.5195 20.0978 + occupation 2.0000 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.462804 -1.462804 + yy 0.000000 -1.462804 -1.462804 + zz 0.977758 -2.121260 -1.143503 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.356370 + anisotropy= 0.319301 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38344223 H = -10.43400 eV + LUMO : 0.05897593 H = +1.60482 eV + HOMO-LUMO gap: 0.44241816 H = +12.03882 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.20 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 11:36:54.355 + diff --git a/tests/testfiles/reference_runs/riper/auxbasis b/tests/testfiles/reference_runs/riper/auxbasis new file mode 100755 index 0000000..dc8b0b4 --- /dev/null +++ b/tests/testfiles/reference_runs/riper/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h universal +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/riper/basis b/tests/testfiles/reference_runs/riper/basis new file mode 100755 index 0000000..e14d519 --- /dev/null +++ b/tests/testfiles/reference_runs/riper/basis @@ -0,0 +1,17 @@ +$basis +* +h pob-TZVP +# h (5s1p) / [3s1p] {311/1} +* + 3 s + 34.061341000 0.60251978000E-02 + 5.1235746000 0.45021094000E-01 + 1.1646626000 0.20189726000 + 1 s + 0.41574551000 1.0000000000 + 1 s + 0.17951110000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/riper/control b/tests/testfiles/reference_runs/riper/control new file mode 100755 index 0000000..a468c64 --- /dev/null +++ b/tests/testfiles/reference_runs/riper/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h pob-TZVP \ + jbas =h universal +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=12 + nbf(AO)=12 +$last step riper +$dft + functional b-p + gridsize m3 +$periodic 1 +$cell + 3.7794522492515403 +$kpoints + nkpoints 4 +$riper + sigma 0.01 +$optcell +$last SCF energy change = -1.1624497 +$gradlatt + cycle = 1 energy = -1.1624496915 |dE/dlatt| = 0.011508 + 0.37794522492515D+01 + 0.11508069938682D-01 +$end diff --git a/tests/testfiles/reference_runs/riper/coord b/tests/testfiles/reference_runs/riper/coord new file mode 100755 index 0000000..9b068a6 --- /dev/null +++ b/tests/testfiles/reference_runs/riper/coord @@ -0,0 +1,6 @@ +$coord + 0.94486306231289 9.44863062312885 9.44863062312885 h + 2.83458918693866 9.44863062312885 9.44863062312885 h +$periodic 3 +$user-defined bonds +$end diff --git a/tests/testfiles/reference_runs/riper/energy b/tests/testfiles/reference_runs/riper/energy new file mode 100755 index 0000000..a094e7f --- /dev/null +++ b/tests/testfiles/reference_runs/riper/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.162449691457 1.080747020258 -2.243196711715 +$end diff --git a/tests/testfiles/reference_runs/riper/gradient b/tests/testfiles/reference_runs/riper/gradient new file mode 100755 index 0000000..390f559 --- /dev/null +++ b/tests/testfiles/reference_runs/riper/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 SCF energy = -1.1624496915 |dE/dxyz| = 0.000000 + 0.94486306231289 9.44863062312885 9.44863062312885 h + 2.83458918693866 9.44863062312885 9.44863062312885 h + -.26072607171716D-06 0.68979941412798D-11 0.68979457473659D-11 + 0.26072607171716D-06 -.68979941412798D-11 -.68979457473659D-11 +$end diff --git a/tests/testfiles/reference_runs/riper/mos b/tests/testfiles/reference_runs/riper/mos new file mode 100755 index 0000000..ec445d2 --- /dev/null +++ b/tests/testfiles/reference_runs/riper/mos @@ -0,0 +1,54 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is 0.0000000000 a.u. +# + 1 a eigenvalue=-.49418956660917D+00 nsaos=12 +0.18034734574018D+000.14506742462003D+000.19996437608663D+00-.78829943175053D-07 +0.25666888826950D-090.25666889345877D-090.18034743438151D+000.14506653694740D+00 +0.19997039527679D+000.78832776586623D-070.44008814785056D-100.44008817681787D-10 + 2 a eigenvalue=0.35445206821976D+00 nsaos=12 +0.59444966078154D-010.11129572138325D+01-.97080831641907D+00-.19530663268654D-06 +-.30859644423752D-08-.30859643680209D-080.59444652017467D-010.11129603609593D+01 +-.97083187563123D+000.19557987662062D-06-.32498854382636D-08-.32498854382971D-08 + 3 a eigenvalue=0.71849475989417D+00 nsaos=12 +-.30898039211787D+00-.66084851593309D+00-.43092375882999D+010.22114865493570D-06 +-.38776135584246D-08-.38776150054898D-080.30898042728347D+000.66084878563064D+00 +0.43092373268208D+010.22337481665479D-06-.15347416240068D-08-.15347424060029D-08 + 4 a eigenvalue=0.93085379474716D+00 nsaos=12 +-.73404753016343D-080.12224986851106D-06-.82688738125160D-06-.36508775505501D-09 +-.41017009571433D+00-.41016978696583D+000.15333535741306D-08-.13295856128019D-06 +0.83941593080305D-060.13125896567244D-09-.41017009574612D+00-.41016978699763D+00 + 5 a eigenvalue=0.93085379521051D+00 nsaos=12 +0.19715786086470D-14-.63291846149540D-130.43415092826689D-12-.19126287162203D-15 +-.41016978740191D+000.41017009615041D+000.48287190201356D-160.67275043577200D-13 +-.43873763708866D-12-.26618219347679D-15-.41016978656155D+000.41017009531004D+00 + 6 a eigenvalue=0.12995639501105D+01 nsaos=12 +0.12914342610760D-06-.52623906261003D-06-.59767906706117D-06-.52393782104199D+00 +0.40484054127605D-090.40484055552985D-090.13667679308635D-06-.81057503425825D-06 +0.14515318806229D-050.52393781940005D+00-.16267751503628D-10-.16268006922175D-10 + 7 a eigenvalue=0.16741069574507D+01 nsaos=12 +-.10401978282356D+00-.38348850576759D+010.31916336902711D+020.28258784430431D-06 +0.37460269054745D-080.37460441848868D-080.10401943255290D+000.38348848836199D+01 +-.31916336504334D+020.31284696562335D-06-.22457789232059D-07-.22457817657042D-07 + 8 a eigenvalue=0.22509323789241D+01 nsaos=12 +0.63364769602849D-080.52274642257711D-07-.54273753431079D-060.16224722925505D-08 +0.68861018789141D+000.68860717812814D+00-.60668244559221D-08-.53015524897162D-07 +0.54308362483911D-060.13020653424881D-08-.68861018787247D+00-.68860717810921D+00 + 9 a eigenvalue=0.22509323810120D+01 nsaos=12 +-.25457676473662D-13-.15869544921654D-120.17447921300149D-11-.18125120335394D-14 +0.68860717786839D+00-.68861018763166D+000.25808599818588D-130.15935276593887D-12 +-.17452558926058D-11-.92266651897771D-15-.68860717836896D+000.68861018813222D+00 + 10 a eigenvalue=0.30749244741517D+01 nsaos=12 +-.14247206667569D+010.18093726407703D+01-.74176607262082D+00-.71406965054067D-07 +0.80481743732853D-090.80481668273207D-09-.14247211736204D+010.18093737021916D+01 +-.74176569323522D+000.62614718745796D-070.64073057610012D-090.64073105762247D-09 + 11 a eigenvalue=0.42244246643234D+01 nsaos=12 +0.17640389988017D+01-.71316613609974D+010.26631287034602D+02-.69174721428993D-06 +-.39108195562627D-08-.39108355499029D-08-.17640386054507D+010.71316606872272D+01 +-.26631286660890D+02-.68733557204061D-06-.20387520354040D-09-.20386219289891D-09 + 12 a eigenvalue=0.52913322182408D+01 nsaos=12 +-.37468319728893D-060.10359198565359D-05-.28080795169115D-05-.34956176564024D+01 +0.30177618920622D-090.30177413732344D-090.37827137373209D-06-.10403835827945D-05 +0.28098694430639D-05-.34956176566485D+01-.27433997526189D-09-.27433861466185D-09 +$end diff --git a/tests/testfiles/reference_runs/riper/riper.out b/tests/testfiles/reference_runs/riper/riper.out new file mode 100755 index 0000000..06b17f1 --- /dev/null +++ b/tests/testfiles/reference_runs/riper/riper.out @@ -0,0 +1,665 @@ + + riper (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-03 13:49:54.738 + + Number of MKL threads: 1 + + ************************************************************************* + ridft + ************************************************************************* + + + + ************************************************************************* + ************************************************************************* + *** _ _ _ _ *** + *** | |_ _ _ _ _| |__ ___ _ __ ___| |___( )___ *** + *** | _| || | '_| '_ \/ _ \ ' \/ _ \ / -_)/(_-< *** + *** \__|\_,_|_| |_.__/\___/_|_|_\___/_\___| /__/ *** + *** ___ ___ *** + *** // ) ) / / // ) ) // / / // ) ) *** + *** //___/ / / / //___/ / //____ //___/ / *** + *** / ___ ( / / / ____ / / ____ / ___ ( *** + *** // | | / / // // // | | *** + *** // | | __/ /___ // //____/ / // | | *** + *** *** + ************************************************************************* + ************************************************************************* + *************************** PROGRAM RIPER ******************************* + ****** Density Functional Theory with periodic boundary conditions ****** + ****** ****** + ****** Developed by the groups in Jena (M. Sierka) ****** + ****** and Munich (A. Burow) ****** + ************************************************************************* + + + References: + + (1) General implementation: + R. Lazarski, A. M. Burow, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods + J. Chem. Theory Comput. 2015, 11, 3029-3041 + R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka + Density Functional Theory for Molecular and Periodic Systems Using + Density Fitting and Continuous Fast Multipole Methods: Analytical + Gradients + J. Comput. Chem. 2016, 57, 2518–2526 + (2) DFT implementation: + A. M. Burow, M. Sierka + Linear Scaling Hierarchical Integration Scheme For the + Exchange-Correlation Term in Molecular and Periodic Systems + J. Chem. Theory Comput. 2011, 7, 3097-3104 + (3) RI/DF approximation: + A. M. Burow, M. Sierka, F. Mohamed + Resolution of Identity Approximation for the Coulomb Term in + Molecular and Periodic Systems + J. Chem. Phys. 2009, 131, 214101/1-214101/6 + (4) Low-Memory Iterative Density Fitting (LMIDF) method: + L. Grajciar + Low-Memory Iterative Density Fitting + J. Comput. Chem. 2015, 36, 1521-1535 + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.94486306 0.50000000 0.50000000 h 1.000 0 + 2.83458919 0.50000000 0.50000000 h 1.000 0 + + center of nuclear mass : 1.88972612 0.50000000 0.50000000 + center of nuclear charge: 1.88972612 0.50000000 0.50000000 + + + +--------------------------------------------------+ + | Periodic system found: PBC structure information | + +--------------------------------------------------+ + + Cell parameters (au,deg.) + +------------------------------------------------------------------------- + | |a| | + +------------------------------------------------------------------------- + 3.77945225 + +------------------------------------------------------------------------- + + Shortest interatomic distance (bohr): 1.8897 + + Periodicity in 1 dimensions + + Direct space cell vectors (au): + a 3.77945225 0.00000000 0.00000000 + + Reciprocal space cell vectors (au): + a 1.66245924 -0.00000000 -0.00000000 + + +--------------------------------------------------+ + | Fractional crystal coordinates | + +--------------------------------------------------+ + + atom fractional coordinates + h 0.25000000 0.50000000 0.50000000 + h 0.75000000 0.50000000 0.50000000 + + * BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 8 6 pob-TZVP [3s1p|5s1p] + --------------------------------------------------------------------------- + total: 2 16 12 + --------------------------------------------------------------------------- + + total number of primitive shells : 6 + total number of contracted shells : 8 + total number of cartesian basis functions : 12 + total number of SCF-basis functions : 12 + + + * AUXILIARY RI-J BASIS SET information: + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 universal [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + +--------------------------------------------------+ + | K-POINT MESH | + +--------------------------------------------------+ + + Total number of k points used for density integration: 4 + Number of symmetry distinct k points used: 2 + + Reciprocal space cell vector (au): + a 1.66245924 -0.00000000 -0.00000000 + Number of k-points along this vector: 4 + Fractional coordinates: + -0.3750 -0.1250 0.1250 0.3750 + + +--------------------------------------------------+ + | Summary of SCF and related options | + +--------------------------------------------------+ + + Energy and gradient calculation + Calculation of gradients with respect to cell parameters + Translation/rotation projected out of the gradient vector + Diagonalization of overlap matrices + Threshold for neglect of eigenvalues of overlap matrices: 0.1000E-05 + Diagonalization method set to: 2 + Maximum number of SCF iterations included in the DIIS: 4 + Automatic orbital shift for HOMO-LUMO gap below: 0.1000E+00 + + Fractional occupation numbers with Gaussian smearing + width of the smearing: 0.1000E-01 + + +--------------------------------------------------+ + | SCREENING OF BASIS FUNCTION PRODUCTS | + +--------------------------------------------------+ + + Threshold for shell products neglect: 0.3E-10 + Tolerance for shell products extents: 0.1E-07 + The biggest integral is expected to be: 0.1E+01 + Number of {mu,nu,L} shell products: 210 + Number of direct lattice vectors: 9 + + + +--------------------------------------------------+ + | INITIAL ORBITALS/BANDS | + +--------------------------------------------------+ + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + + Diagonalization of the overlap matrix requested + Threshold for eigenvalues: 0.1000E-05 + Total number of vectors: 12 + Largest eigenvalue: 0.5691E+01 + - for the k-point: 1 + Smallest eigenvalue: 0.2773E-03 + - for the k-point: 1 + Largest number of vectors: 12 + - for the k-point: 1 + Smallest number of vectors: 12 + - for the k-point: 1 + + BANDS have been orthonormalized + + +--------------------------------------------------+ + | DENSITY FUNCTIONAL THEORY | + +--------------------------------------------------+ + + DFT calculation will be performed + + B-P86 functional + exchange: LDA + Becke (B88) + correlation: LDA (VWN) + Perdew (P86) + + +--------------------------------------------------+ + | NUMERICAL INTEGRATION | + +--------------------------------------------------+ + + Will use smaller grid during SCF iterations and a grid + of size 3 for the last iteration. + + Integration of exchange-correlation term is performed with + Stratmann/Scuseria renormalization. + Specified sharpness parameter is .64000D+00. + Calculation of weight derivatives is switched OFF + Maximum number of grid points per atom: 5340 + Total number of grid points of the system: 9668 + + +--------------------------------------------------+ + | CONTINUOUS FAST MULTIPOLE METHOD | + +--------------------------------------------------+ + + Continuous Fast Multipole Method for the Coulomb term + order of multipole expansions: 20 + well-separateness criterion: 3.0000 + local multipole expansions switched on + local expansions incremented by: 2 + total number of centers: 222 + number of octree levels: 3 + number of boxes at all levels: 5 + max. number of NF boxes per box: 4 + length of the lowest level box: 12.3923 + length of the highest level box: 49.5693 + + Periodic boundary conditions - crystal field construction: + extent of the nuclei: 0.9449 + extent of electron density: 15.7074 + extent of auxiliary density: 10.0910 + final crystal field radius: 35.1416 + number of lattice vectors: 19 + + RI core memory information + core memory allocated for RI integrals: 1 MB + maximum memory needed for RI integrals: 1 MB + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.5746133979 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.26325E+01 + ---------------------------------------------------------- + + +--------------------------------------------------+ + | SCF iteration 1 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999904479259 + + ------------------ Fractional Occupations ---------------- + Fermi level = -0.3741946604 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.82101E+00 + ---------------------------------------------------------- + SCF energy change = -1.319D+00 + Free energy change = -1.319D+00 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 0.5617309486 | + | COULOMB ENERGY = -1.2779050202 | + | EXCH. & CORR. ENERGY = -0.6032714173 | + |==================================================| + | TOTAL ENERGY = -1.3194454889 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.3194454889 | + | ENERGY (sigma->0) = -1.3194454889 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 2 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823900873 + + Norm of current diis error = 2.164D-01 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2646250592 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.43646E+00 + ---------------------------------------------------------- + RMS of difference density = 8.170D-03 + SCF energy change = 1.812D-01 + Free energy change = 1.812D-01 + new damping factor = 0.350 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0432324934 | + | COULOMB ENERGY = -1.5082102700 | + | EXCH. & CORR. ENERGY = -0.6733157732 | + |==================================================| + | TOTAL ENERGY = -1.1382935497 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1382935497 | + | ENERGY (sigma->0) = -1.1382935497 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 3 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823336922 + + Norm of current diis error = 6.982D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2486682390 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.36283E+00 + ---------------------------------------------------------- + RMS of difference density = 1.623D-03 + SCF energy change = -2.056D-02 + Free energy change = -2.056D-02 + new damping factor = 0.300 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0623621889 | + | COULOMB ENERGY = -1.5383112287 | + | EXCH. & CORR. ENERGY = -0.6829052532 | + |==================================================| + | TOTAL ENERGY = -1.1588542930 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1588542930 | + | ENERGY (sigma->0) = -1.1588542930 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 4 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823155045 + + Norm of current diis error = 3.207D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2455862092 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.34449E+00 + ---------------------------------------------------------- + RMS of difference density = 7.914D-04 + SCF energy change = -3.288D-03 + Free energy change = -3.288D-03 + new damping factor = 0.200 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0744398822 | + | COULOMB ENERGY = -1.5490668887 | + | EXCH. & CORR. ENERGY = -0.6875156683 | + |==================================================| + | TOTAL ENERGY = -1.1621426748 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1621426748 | + | ENERGY (sigma->0) = -1.1621426748 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 5 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823204599 + + Norm of current diis error = 1.566D-02 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2448847129 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.34002E+00 + ---------------------------------------------------------- + RMS of difference density = 2.815D-04 + SCF energy change = -2.870D-04 + Free energy change = -2.870D-04 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0790316116 | + | COULOMB ENERGY = -1.5523155206 | + | EXCH. & CORR. ENERGY = -0.6891457211 | + |==================================================| + | TOTAL ENERGY = -1.1624296301 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624296301 | + | ENERGY (sigma->0) = -1.1624296301 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 6 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823421064 + + Norm of current diis error = 1.509D-03 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2447544772 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.33921E+00 + ---------------------------------------------------------- + RMS of difference density = 1.153D-04 + SCF energy change = -1.941D-05 + Free energy change = -1.941D-05 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0804951523 | + | COULOMB ENERGY = -1.5532360030 | + | EXCH. & CORR. ENERGY = -0.6897081905 | + |==================================================| + | TOTAL ENERGY = -1.1624490412 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624490412 | + | ENERGY (sigma->0) = -1.1624490412 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 7 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823483739 + + Norm of current diis error = 1.621D-04 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2445310661 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.33914E+00 + ---------------------------------------------------------- + RMS of difference density = 2.215D-05 + SCF energy change = -6.440D-07 + Free energy change = -6.440D-07 + new damping factor = 0.100 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0807342394 | + | COULOMB ENERGY = -1.5533770789 | + | EXCH. & CORR. ENERGY = -0.6898068457 | + |==================================================| + | TOTAL ENERGY = -1.1624496852 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624496852 | + | ENERGY (sigma->0) = -1.1624496852 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF iteration 8 | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823494392 + + Norm of current diis error = 1.878D-05 + ------------------ Fractional Occupations ---------------- + Fermi level = -0.2446105663 + Electrons(/UC) = 2.0000000000 + Current HOMO-LUMO gap = 0.33913E+00 + ---------------------------------------------------------- + RMS of difference density = 2.661D-06 + SCF energy change = -6.205D-09 + Free energy change = -6.205D-09 + new damping factor = 0.150 + + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0807457426 | + | COULOMB ENERGY = -1.5533816626 | + | EXCH. & CORR. ENERGY = -0.6898137714 | + |==================================================| + | TOTAL ENERGY = -1.1624496914 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624496914 | + | ENERGY (sigma->0) = -1.1624496914 | + +--------------------------------------------------+ + + + +--------------------------------------------------+ + | SCF converged - final SCF iteration | + +--------------------------------------------------+ + + Number of electrons from P*S = 2.00000000000000 + + Numerical integration of the XC term: + Number of electrons = 1.99999823495619 + + + SCF converged within 8 cycles. + + +--------------------------------------------------+ + | FINAL ENERGIES | + +--------------------------------------------------+ + | KINETIC ENERGY = 1.0807470203 | + | COULOMB ENERGY = -1.5533821582 | + | EXCH. & CORR. ENERGY = -0.6898145535 | + |==================================================| + | TOTAL ENERGY = -1.1624496915 | + | T*S = -0.0000000000 | + | FREE ENERGY = -1.1624496915 | + | ENERGY (sigma->0) = -1.1624496915 | + +--------------------------------------------------+ + + + ------------------ Fermi Level Statistics ---------------- + Lowest unoccupied band = 0.036726 + Highest occupied band = -0.302408 + Band gap = 0.339134 + Band gap middle = -0.132841 + Fermi level = -0.244611 + ---------------------------------------------------------- + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + Translation projected out of the gradient vector + + --------------------------------------------- + stress tensor, raw: + in the order xx,xy,yy,xz,yz,zz,yx,zx,zy + 4.349469351516644E-002 + -1.448521157021102E-015 + 1.919282176698976E-016 + -1.448521157021102E-015 + 1.919282176698976E-016 + 1.922531820137512E-016 + 8.955341178671697E-012 + 8.955281581017560E-012 + 1.922531820137512E-016 + --------------------------------------------- + + : data group $grad is missing + + *** cartesian gradients written onto *** + + Keyword $gradlatt missing in file + + + ------------------------------------------------------------------------ + RIPER profiling cpu wall ratio + ------------------------------------------------------------------------ + module sec % sec % + ------------------------------------------------------------------------ + RIPER 0.6 100.00 0.6 100.00 1.0 + Preliminaries 0.0 1.72 0.0 1.70 1.0 + BANDS init 0.0 0.15 0.0 0.15 0.9 + DFT grid setup 0.0 5.04 0.0 4.95 1.0 + DFT atomic grids 0.0 0.12 0.0 0.11 0.7 + DFT system grid 0.0 4.67 0.0 4.58 1.0 + DFT octree 0.0 0.24 0.0 0.24 1.0 + CFMM preliminaries 0.1 13.16 0.1 12.88 1.0 + PQ matrix 0.0 0.64 0.0 0.63 1.0 + PQ CFF 0.0 0.61 0.0 0.60 1.0 + SCF 0.4 62.44 0.4 63.36 1.0 + nuclear energy 0.0 0.11 0.0 0.11 0.6 + jmat nuclear 0.0 0.28 0.0 0.28 1.0 + FON 0.0 0.14 0.0 0.14 0.8 + SCF looop 0.4 61.58 0.4 62.50 1.0 + XC matrix 0.3 49.86 0.3 48.66 1.0 + Coulomb total 0.1 10.25 0.1 10.00 1.0 + gamma vector 0.0 4.84 0.0 4.72 1.0 + gamma CFF 0.0 1.44 0.0 1.41 1.0 + gamma CNF FF 0.0 2.29 0.0 2.23 1.0 + gamma CNF FF mom 0.0 1.19 0.0 1.16 1.0 + gamma CNF FF p. 1 0.0 0.28 0.0 0.27 1.0 + gamma CNF FF p. 2 0.0 0.44 0.0 0.43 1.0 + gamma CNF FF p. 3 0.0 0.21 0.0 0.20 1.0 + gamma CNF NF 0.0 1.10 0.0 1.07 1.0 + gamma CNF NF p. 1 0.0 0.70 0.0 0.68 1.0 + gamma CNF NF p. 2 0.0 0.40 0.0 0.38 1.0 + Coulomb matrix 0.0 5.39 0.0 5.26 1.0 + jmat CFF 0.0 1.41 0.0 1.39 1.0 + jmat CNF FF 0.0 2.15 0.0 2.08 1.0 + jmat CNF FF mom 0.0 0.16 0.0 0.16 1.0 + jmat CNF FF p. 1 0.0 0.27 0.0 0.27 1.0 + jmat CNF FF p. 2 0.0 0.46 0.0 0.45 1.0 + jmat CNF FF p. 3 0.0 0.20 0.0 0.20 1.0 + jmat CNF NF 0.0 0.19 0.0 0.19 1.0 + elec. en. aux 0.0 1.62 0.0 1.59 1.0 + DIIS 0.0 0.16 0.0 2.32 0.1 + SCF solve 0.0 0.20 0.0 0.20 1.0 + MO dump 0.0 0.83 0.0 1.07 0.8 + mos dump 0.0 0.19 0.0 0.19 1.0 + Gradient 0.1 16.78 0.1 16.28 1.0 + grad XC 0.0 6.16 0.0 5.98 1.0 + grad weights 0.0 5.06 0.0 4.90 1.0 + grad Coulomb 0.0 5.21 0.0 5.06 1.0 + grad CFF 0.0 0.85 0.0 0.82 1.0 + CFF dauxaux 0.0 0.23 0.0 0.23 1.0 + CFF drho 0.0 0.49 0.0 0.48 1.0 + grad FF CNF 0.0 1.63 0.0 1.58 1.0 + CNF FF dnuc 0.0 0.21 0.0 0.20 1.0 + CNF FF daux 0.0 0.25 0.0 0.24 1.0 + CNF FF drho 0.0 0.60 0.0 0.59 1.0 + grad NF CNF 0.0 2.74 0.0 2.66 1.0 + CNF NF drhoaux 0.0 1.58 0.0 1.53 1.0 + CNF NF dauxaux 0.0 0.14 0.0 0.13 0.8 + CNF NF drhonuc 0.0 1.02 0.0 0.99 1.0 + ------------------------------------------------------------------------ + sum 2.3 380.34 2.3 380.69 1.0 + ------------------------------------------------------------------------ + + + ------------------------------------------------------------------------ + total cpu-time : 0.60 seconds + total wall-time : 0.62 seconds + ------------------------------------------------------------------------ + + **** riper : all done **** + + + 2021-12-03 13:49:55.349 + diff --git a/tests/testfiles/reference_runs/scan/scan_step_1/auxbasis b/tests/testfiles/reference_runs/scan/scan_step_1/auxbasis new file mode 100644 index 0000000..5f9e296 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_1/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_1/basis b/tests/testfiles/reference_runs/scan/scan_step_1/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_1/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_1/control b/tests/testfiles/reference_runs/scan/scan_step_1/control new file mode 100644 index 0000000..5e3701c --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_1/control @@ -0,0 +1,76 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + jbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 5000 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ridft +$disp3 +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.21182668474790E-04 +$last SCF energy change = -1.1309199 +$subenergy Etot E1 Ej Ex Ec En Disp +-1.130919947098 -2.713572274301 1.425828500561 -.6938252421833 -.4626145640320E-010.8969105269542 -.1725236549922E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x -0.00000000000000 y 0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_1/coord b/tests/testfiles/reference_runs/scan/scan_step_1/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_1/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_1/energy b/tests/testfiles/reference_runs/scan/scan_step_1/energy new file mode 100644 index 0000000..0415e05 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_1/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.130919947098 1.245787432823 -2.376707379921 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_1/mos b/tests/testfiles/reference_runs/scan/scan_step_1/mos new file mode 100644 index 0000000..bc8266f --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_1/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1309199471 a.u. +# + 1 a eigenvalue=-.40655814884321D+00 nsaos=10 +0.42123784547125D+000.13854251644296D+000.18502204662302D-15-.38587096063071D-15 +0.23519535939900D-010.42123784547126D+000.13854251644296D+000.26871887296065D-15 +-.13788156754978D-15-.23519535939903D-01 + 2 a eigenvalue=0.90808093034475D-01 nsaos=10 +-.16830577148961D+00-.23600251399915D+010.62997836973084D-16-.16040529887548D-15 +0.27491085694634D-010.16830577148961D+000.23600251399915D+010.83783389310376D-17 +0.26773511763640D-150.27491085694635D-01 + 3 a eigenvalue=0.28049037588528D+00 nsaos=10 +-.64512032712132D+000.71667077448398D+000.46102078276425D-150.14279914318441D-15 +0.85041103039611D-03-.64512032712132D+000.71667077448400D+00-.16813864842422D-15 +0.10751500253107D-15-.85041103039498D-03 + 4 a eigenvalue=0.81386794000559D+00 nsaos=10 +-.76720103403694D+000.19006001574348D+01-.57875687724338D-150.52286188651378D-16 +0.39477898458683D+000.76720103403693D+00-.19006001574348D+010.27366676270088D-15 +-.69548048792428D-150.39477898458683D+00 + 5 a eigenvalue=0.11228780806929D+01 nsaos=10 +-.27273112911351D-15-.25569348825958D-150.47806048887879D+00-.28698926793287D+00 +-.16775772095523D-15-.39062141139489D-16-.88175233587222D-160.47806048887879D+00 +-.28698926793287D+00-.59473948343061D-16 + 6 a eigenvalue=0.11228780806929D+01 nsaos=10 +0.15783134207966D-150.11228212374829D-140.28698926793287D+000.47806048887878D+00 +-.20432830321538D-150.96804797032360D-15-.18203599672724D-140.28698926793287D+00 +0.47806048887879D+000.76710926593964D-15 + 7 a eigenvalue=0.19002674328122D+01 nsaos=10 +0.45022450765254D+00-.23453776014217D+000.14416295338847D-140.30777377239225D-14 +-.81651279844992D+000.45022450765254D+00-.23453776014218D+00-.18330961522041D-14 +-.36232713468365D-140.81651279844992D+00 + 8 a eigenvalue=0.19972499701554D+01 nsaos=10 +0.35354543798395D-140.15574567505074D-150.15732418224018D+00-.11186791194077D+01 +-.69905290546717D-15-.11297589974158D-14-.15008295097839D-14-.15732418224018D+00 +0.11186791194077D+010.37723768773445D-14 + 9 a eigenvalue=0.19972499701554D+01 nsaos=10 +-.95667998849665D-150.86806849250313D-150.11186791194077D+010.15732418224018D+00 +0.15997680106527D-14-.30525114539606D-15-.38503772471633D-15-.11186791194077D+01 +-.15732418224018D+00-.14205377015996D-14 + 10 a eigenvalue=0.46111643806902D+01 nsaos=10 +0.44707933516531D+01-.59548896584303D+00-.59029746634772D-160.63387722081701D-15 +0.24004223963909D+01-.44707933516531D+010.59548896584303D+000.86357996684247D-16 +-.66857420315066D-150.24004223963909D+01 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_1/ridft.out b/tests/testfiles/reference_runs/scan/scan_step_1/ridft.out new file mode 100644 index 0000000..f938e66 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_1/ridft.out @@ -0,0 +1,492 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:10:24.366 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.55746921 h 1.000 0 + 0.00000000 0.00000000 0.55746921 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.896910526954 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -0.55747 h 1.091 0.999 3.1 37.4 553.3 + 2 0.00000 0.00000 0.55747 h 1.091 0.999 3.1 37.4 553.3 + +molecular C6(AA) [au] = 12.36 + + DFT-D V3 + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7220 + rs6 : 1.2170 + rs18 : 1.0000 + alpha6 : 14.0000 + alpha8 : 16.0000 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -0.0000 -0.00000000 + + E6 /kcal : -0.0000 + E8 /kcal : -0.0000 + % E8 : 88.92 + nuclear repulsion energy = 0.896910527 + DFT-D3 Energy contribution = -0.000000002 + nuclear repulsion + dispersion correction = 0.896910525 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.0619521689957 -2.5146167446 0.55575405034 0.000D+00 0.333D-09 + Exc =-0.613228710526 Coul = 1.16898276087 + N = 2.0000699956 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.905D-01 for orbital 1a + max. resid. fock norm = 1.508D+00 for orbital 8a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1221867214416 -2.6571048391 0.63800759239 0.206D+00 0.203D-09 + Exc =-0.693837545721 Coul = 1.33184513811 + N = 2.0000326414 + current damping = 0.250 + + Norm of current diis error: 0.20609 + max. resid. norm for Fia-block= 5.493D-02 for orbital 1a + max. resid. fock norm = 5.837D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1305818495431 -2.7041839177 0.67669154293 0.291D-01 0.155D-09 + Exc =-0.731300259326 Coul = 1.40799180226 + N = 2.0000140143 + current damping = 0.100 + + Norm of current diis error: 0.34924E-01 + max. resid. norm for Fia-block= 1.035D-02 for orbital 1a + max. resid. fock norm = 1.226D-02 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1309160228365 -2.7133748917 0.68554834366 0.832D-03 0.140D-09 + Exc =-0.739880097279 Coul = 1.42542844094 + N = 2.0000096939 + current damping = 0.100 + + Norm of current diis error: 0.16827E-02 + max. resid. norm for Fia-block= 7.350D-04 for orbital 1a + max. resid. fock norm = 1.806D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1309166767558 -2.7136011196 0.68577391766 0.193D-03 0.134D-09 + Exc =-0.740109491876 Coul = 1.42588340954 + N = 2.0000095618 + current damping = 0.100 + + Norm of current diis error: 0.35723E-03 + max. resid. norm for Fia-block= 1.008D-04 for orbital 1a + max. resid. fock norm = 2.255D-04 for orbital 4a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7418 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1309199470975 -2.7135722743 0.68574180197 0.689D-07 0.130D-09 + Exc =-0.740086698587 Coul = 1.42582850056 + N = 2.0000002339 + current damping = 0.150 + + Norm of current diis error: 0.34228E-04 + max. resid. norm for Fia-block= 9.789D-06 for orbital 1a + max. resid. fock norm = 2.118D-05 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.13091994710 | + ------------------------------------------ + : kinetic energy = 1.24578743282 : + : potential energy = -2.37670737992 : + : virial theorem = 2.10156995287 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.40656 0.09081 0.28049 0.81387 1.12288 + eV -11.0631 2.4710 7.6326 22.1466 30.5553 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.12288 1.90027 1.99725 1.99725 4.61116 + eV 30.5553 51.7093 54.3484 54.3484 125.4772 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.342800 -1.342800 + yy 0.000000 -1.342800 -1.342800 + zz 0.621544 -1.650341 -1.028797 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -1.238132 + anisotropy= 0.314002 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.40655815 H = -11.06302 eV + LUMO : 0.09080809 H = +2.47102 eV + HOMO-LUMO gap: 0.49736624 H = +13.53403 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 14:10:24.393 + diff --git a/tests/testfiles/reference_runs/scan/scan_step_2/auxbasis b/tests/testfiles/reference_runs/scan/scan_step_2/auxbasis new file mode 100644 index 0000000..5f9e296 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_2/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_2/basis b/tests/testfiles/reference_runs/scan/scan_step_2/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_2/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_2/control b/tests/testfiles/reference_runs/scan/scan_step_2/control new file mode 100644 index 0000000..f2a00d2 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_2/control @@ -0,0 +1,76 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + jbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 5000 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ridft +$disp3 +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.20118563433955E-04 +$last SCF energy change = -1.1470712 +$subenergy Etot E1 Ej Ex Ec En Disp +-1.147071152733 -2.639584078117 1.388348654075 -.6768025205646 -.4587259685288E-010.8268393920359 -.3309305731105E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x -0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_2/coord b/tests/testfiles/reference_runs/scan/scan_step_2/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_2/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_2/energy b/tests/testfiles/reference_runs/scan/scan_step_2/energy new file mode 100644 index 0000000..cb1f99f --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_2/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.147071152733 1.192695151745 -2.339766304477 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_2/mos b/tests/testfiles/reference_runs/scan/scan_step_2/mos new file mode 100644 index 0000000..aa19177 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_2/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1470711527 a.u. +# + 1 a eigenvalue=-.39582360439421D+00 nsaos=10 +0.41689333333695D+000.14952576487933D+000.21874368319834D-150.83214015485745D-17 +0.21060280055130D-010.41689333333695D+000.14952576487933D+00-.12444761709413D-15 +-.32523027275445D-15-.21060280055130D-01 + 2 a eigenvalue=0.79732269373629D-01 nsaos=10 +-.19058840891431D+00-.21422348403221D+01-.12358260214717D-15-.66353253485498D-16 +0.26103470477966D-010.19058840891431D+000.21422348403221D+010.23072841744951D-15 +0.58448687082379D-160.26103470477966D-01 + 3 a eigenvalue=0.28963237160192D+00 nsaos=10 +-.66147005275928D+000.71900276602939D+00-.15375035597407D-15-.11157589446898D-15 +-.61341435753409D-02-.66147005275927D+000.71900276602940D+00-.41455595759637D-16 +0.16258430297030D-150.61341435753414D-02 + 4 a eigenvalue=0.76550103790744D+00 nsaos=10 +-.81513414820394D+000.18520083701080D+010.24032724464099D-150.41657935180685D-15 +0.36506981204797D+000.81513414820394D+00-.18520083701080D+01-.70620360713798D-15 +-.20420502199193D-150.36506981204797D+00 + 5 a eigenvalue=0.11164759183183D+01 nsaos=10 +-.46181977062280D-150.63184430561893D-150.41664587727020D+000.38408895447595D+00 +0.13548434950380D-150.21471907087839D-15-.33689421182288D-150.41664587727020D+00 +0.38408895447595D+00-.26474706507206D-15 + 6 a eigenvalue=0.11164759183183D+01 nsaos=10 +0.70420631646168D-15-.11147059453696D-14-.38408895447595D+000.41664587727020D+00 +-.65448847566208D-150.23402280003203D-150.70564869103914D-15-.38408895447595D+00 +0.41664587727020D+000.24275178777573D-15 + 7 a eigenvalue=0.18545198037117D+01 nsaos=10 +0.44129885033070D+00-.23009079562476D+00-.10187301798658D-13-.52082229821697D-15 +-.77004848630156D+000.44129885033070D+00-.23009079562476D+000.10855517080661D-13 +0.22591350009589D-150.77004848630156D+00 + 8 a eigenvalue=0.19593657528585D+01 nsaos=10 +0.41934097547052D-14-.33782682416595D-140.94667842837088D+000.48230662808609D+00 +-.71172768686280D-140.34160050299307D-14-.66806739500445D-15-.94667842837088D+00 +-.48230662808610D+000.67281574614470D-14 + 9 a eigenvalue=0.19593657528585D+01 nsaos=10 +0.19210648396103D-14-.96420259291540D-150.48230662808609D+00-.94667842837088D+00 +-.31728053986134D-140.19460791208737D-14-.10713406035763D-14-.48230662808609D+00 +0.94667842837088D+000.32644549874372D-14 + 10 a eigenvalue=0.41167553908415D+01 nsaos=10 +0.37458904893272D+01-.37991901244832D+000.11115214108313D-160.42602277049796D-16 +0.22878746778913D+01-.37458904893272D+010.37991901244832D+000.16418541404228D-16 +0.20282135344277D-160.22878746778913D+01 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_2/ridft.out b/tests/testfiles/reference_runs/scan/scan_step_2/ridft.out new file mode 100644 index 0000000..a297a1d --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_2/ridft.out @@ -0,0 +1,492 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:10:24.460 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.60471236 h 1.000 0 + 0.00000000 0.00000000 0.60471236 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.826839392036 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -0.60471 h 1.091 0.995 3.1 37.4 553.6 + 2 0.00000 0.00000 0.60471 h 1.091 0.995 3.1 37.4 553.6 + +molecular C6(AA) [au] = 12.37 + + DFT-D V3 + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7220 + rs6 : 1.2170 + rs18 : 1.0000 + alpha6 : 14.0000 + alpha8 : 16.0000 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -0.0000 -0.00000000 + + E6 /kcal : -0.0000 + E8 /kcal : -0.0000 + % E8 : 88.92 + nuclear repulsion energy = 0.826839392 + DFT-D3 Energy contribution = -0.000000003 + nuclear repulsion + dispersion correction = 0.826839389 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.0894216986304 -2.4656355320 0.54937444468 0.000D+00 0.333D-09 + Exc =-0.608027469799 Coul = 1.15740191448 + N = 2.0000312232 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.728D-01 for orbital 1a + max. resid. fock norm = 1.422D+00 for orbital 8a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1395415507799 -2.5888752199 0.62249428038 0.193D+00 0.203D-09 + Exc =-0.680155813050 Coul = 1.30265009343 + N = 1.9999825152 + current damping = 0.250 + + Norm of current diis error: 0.18952 + max. resid. norm for Fia-block= 5.100D-02 for orbital 1a + max. resid. fock norm = 5.388D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1467695312971 -2.6311478318 0.65753891183 0.255D-01 0.155D-09 + Exc =-0.714594390242 Coul = 1.37213330207 + N = 1.9999629000 + current damping = 0.100 + + Norm of current diis error: 0.31744E-01 + max. resid. norm for Fia-block= 9.563D-03 for orbital 1a + max. resid. fock norm = 1.151D-02 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1470536097417 -2.6394349630 0.66554196456 0.683D-03 0.140D-09 + Exc =-0.722493607240 Coul = 1.38803557180 + N = 1.9999589343 + current damping = 0.100 + + Norm of current diis error: 0.16020E-02 + max. resid. norm for Fia-block= 6.521D-04 for orbital 1a + max. resid. fock norm = 1.721D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1470541075396 -2.6396141865 0.66572069027 0.170D-03 0.134D-09 + Exc =-0.722685189569 Coul = 1.38840587983 + N = 1.9999588975 + current damping = 0.100 + + Norm of current diis error: 0.35003E-03 + max. resid. norm for Fia-block= 9.149D-05 for orbital 1a + max. resid. fock norm = 2.149D-04 for orbital 4a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7418 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1470711527327 -2.6395840781 0.66567353666 0.509D-07 0.130D-09 + Exc =-0.722675117418 Coul = 1.38834865407 + N = 2.0000005299 + current damping = 0.150 + + Norm of current diis error: 0.33436E-04 + max. resid. norm for Fia-block= 8.859D-06 for orbital 1a + max. resid. fock norm = 2.012D-05 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.14707115273 | + ------------------------------------------ + : kinetic energy = 1.19269515174 : + : potential energy = -2.33976630448 : + : virial theorem = 2.03977434085 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.39582 0.07973 0.28963 0.76550 1.11648 + eV -10.7710 2.1696 7.8814 20.8305 30.3811 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.11648 1.85452 1.95937 1.95937 4.11676 + eV 30.3811 50.4645 53.3175 53.3175 112.0235 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.394633 -1.394633 + yy 0.000000 -1.394633 -1.394633 + zz 0.731354 -1.780672 -1.049318 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.279528 + anisotropy= 0.345315 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.39582360 H = -10.77091 eV + LUMO : 0.07973227 H = +2.16963 eV + HOMO-LUMO gap: 0.47555587 H = +12.94054 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 14:10:24.488 + diff --git a/tests/testfiles/reference_runs/scan/scan_step_3/auxbasis b/tests/testfiles/reference_runs/scan/scan_step_3/auxbasis new file mode 100644 index 0000000..5f9e296 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_3/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_3/basis b/tests/testfiles/reference_runs/scan/scan_step_3/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_3/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_3/control b/tests/testfiles/reference_runs/scan/scan_step_3/control new file mode 100644 index 0000000..c91ecc5 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_3/control @@ -0,0 +1,76 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + jbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 5000 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ridft +$disp3 +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.18879997617841E-04 +$last SCF energy change = -1.1561780 +$subenergy Etot E1 Ej Ex Ec En Disp +-1.156178040458 -2.569494261195 1.352580866513 -.6607264534601 -.4546168032099E-010.7669234940623 -.6057896543599E-08 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y -0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_3/coord b/tests/testfiles/reference_runs/scan/scan_step_3/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_3/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_3/energy b/tests/testfiles/reference_runs/scan/scan_step_3/energy new file mode 100644 index 0000000..cb77f0a --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_3/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.156178040458 1.144714889825 -2.300892930283 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_3/mos b/tests/testfiles/reference_runs/scan/scan_step_3/mos new file mode 100644 index 0000000..1a9d9d8 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_3/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1561780405 a.u. +# + 1 a eigenvalue=-.38591720142493D+00 nsaos=10 +0.41270518753791D+000.16014777912748D+000.14121489221297D-150.16784136263463D-15 +0.19122347110172D-010.41270518753791D+000.16014777912748D+00-.22295613987696D-15 +-.51856458086032D-16-.19122347110173D-01 + 2 a eigenvalue=0.68219387719217D-01 nsaos=10 +-.21270441086001D+00-.19528307196471D+01-.40013577227942D-17-.39768219038080D-15 +0.24424817690519D-010.21270441086000D+000.19528307196471D+010.18771529155899D-16 +0.37509932083404D-150.24424817690518D-01 + 3 a eigenvalue=0.29889889824733D+00 nsaos=10 +-.67772896855587D+000.72144339729364D+000.24533373829510D-16-.26826237216570D-15 +-.13120076568282D-01-.67772896855587D+000.72144339729363D+000.21718149553956D-15 +-.23709381129340D-150.13120076568284D-01 + 4 a eigenvalue=0.72273252741325D+00 nsaos=10 +-.86374919020689D+000.18110011992216D+010.41644005671264D-150.28109241092367D-15 +0.32847398998221D+000.86374919020689D+00-.18110011992216D+01-.15805893119991D-15 +-.50364361589213D-150.32847398998221D+00 + 5 a eigenvalue=0.11115919208457D+01 nsaos=10 +-.58006109228520D-150.27902971916561D-150.31674605806314D+000.48119590092101D+00 +-.75275588989613D-160.65609507640043D-160.14020911926287D-150.31674605806314D+00 +0.48119590092101D+00-.29909084364718D-15 + 6 a eigenvalue=0.11115919208457D+01 nsaos=10 +0.55941311317041D-15-.77611370599327D-150.48119590092101D+00-.31674605806314D+00 +-.14174150242465D-150.12713192918198D-150.19764283646024D-150.48119590092101D+00 +-.31674605806314D+00-.11037908011008D-15 + 7 a eigenvalue=0.18048848661664D+01 nsaos=10 +0.43221354415650D+00-.22553295021646D+00-.55267033387232D-140.40096322597734D-14 +-.73230556375958D+000.43221354415651D+00-.22553295021646D+000.55964375193833D-14 +-.38369159396618D-140.73230556375958D+00 + 8 a eigenvalue=0.19214901161117D+01 nsaos=10 +-.70058149226585D-15-.11334258877385D-140.34374168548680D+000.94613770751708D+00 +0.10455058508171D-14-.10347473188380D-140.19502621702830D-14-.34374168548680D+00 +-.94613770751708D+00-.15488872279328D-14 + 9 a eigenvalue=0.19214901161117D+01 nsaos=10 +0.27121588449152D-14-.14320056762650D-140.94613770751708D+00-.34374168548680D+00 +-.49237533054069D-140.27027172933229D-14-.14309516913704D-14-.94613770751708D+00 +0.34374168548680D+000.46381004054125D-14 + 10 a eigenvalue=0.37080227226658D+01 nsaos=10 +0.30860895060512D+01-.20066249722501D+000.95654915483627D-160.73086853850272D-16 +0.21421514742931D+01-.30860895060512D+010.20066249722501D+00-.23453557857572D-16 +0.81115389725985D-170.21421514742931D+01 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_3/ridft.out b/tests/testfiles/reference_runs/scan/scan_step_3/ridft.out new file mode 100644 index 0000000..83e241b --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_3/ridft.out @@ -0,0 +1,492 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:10:24.554 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.65195551 h 1.000 0 + 0.00000000 0.00000000 0.65195551 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.766923494062 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -0.65196 h 1.091 0.978 3.1 37.5 555.2 + 2 0.00000 0.00000 0.65196 h 1.091 0.978 3.1 37.5 555.2 + +molecular C6(AA) [au] = 12.41 + + DFT-D V3 + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7220 + rs6 : 1.2170 + rs18 : 1.0000 + alpha6 : 14.0000 + alpha8 : 16.0000 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -0.0000 -0.00000001 + + E6 /kcal : -0.0000 + E8 /kcal : -0.0000 + % E8 : 88.92 + nuclear repulsion energy = 0.766923494 + DFT-D3 Energy contribution = -0.000000006 + nuclear repulsion + dispersion correction = 0.766923488 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1081736739498 -2.4178169240 0.54271976204 0.000D+00 0.333D-09 + Exc =-0.602810075417 Coul = 1.14552983745 + N = 1.9999896996 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.566D-01 for orbital 1a + max. resid. fock norm = 1.341D+00 for orbital 8a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1497136254772 -2.5241350538 0.60749794036 0.179D+00 0.203D-09 + Exc =-0.667213638121 Coul = 1.27471157848 + N = 1.9999386033 + current damping = 0.250 + + Norm of current diis error: 0.17330 + max. resid. norm for Fia-block= 4.726D-02 for orbital 1a + max. resid. fock norm = 4.964D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1559072378831 -2.5619138959 0.63908317005 0.223D-01 0.155D-09 + Exc =-0.698749697381 Coul = 1.33783286744 + N = 1.9999199661 + current damping = 0.100 + + Norm of current diis error: 0.28880E-01 + max. resid. norm for Fia-block= 8.845D-03 for orbital 1a + max. resid. fock norm = 1.069D-02 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1561496508591 -2.5693749076 0.64630176869 0.562D-03 0.140D-09 + Exc =-0.706018603402 Coul = 1.35232037210 + N = 1.9999164894 + current damping = 0.100 + + Norm of current diis error: 0.14977E-02 + max. resid. norm for Fia-block= 5.778D-04 for orbital 1a + max. resid. fock norm = 1.620D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1561500405647 -2.5695233917 0.64644986318 0.149D-03 0.134D-09 + Exc =-0.706186307131 Coul = 1.35263617031 + N = 1.9999165007 + current damping = 0.100 + + Norm of current diis error: 0.33078E-03 + max. resid. norm for Fia-block= 8.194D-05 for orbital 1a + max. resid. fock norm = 2.021D-04 for orbital 4a + mo-orthogonalization: Cholesky decomposition + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 6 -1.1561780404583 -2.5694942612 0.64639273273 0.381D-07 0.130D-09 + Exc =-0.706188133781 Coul = 1.35258086651 + N = 2.0000003904 + current damping = 0.150 + + Norm of current diis error: 0.31589E-04 + max. resid. norm for Fia-block= 7.928D-06 for orbital 1a + max. resid. fock norm = 1.888D-05 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 6 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.15617804046 | + ------------------------------------------ + : kinetic energy = 1.14471488982 : + : potential energy = -2.30089293028 : + : virial theorem = 1.99008530673 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.38592 0.06822 0.29890 0.72273 1.11159 + eV -10.5014 1.8564 8.1335 19.6667 30.2482 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.11159 1.80488 1.92149 1.92149 3.70802 + eV 30.2482 49.1138 52.2868 52.2868 100.9012 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.445803 -1.445803 + yy 0.000000 -1.445803 -1.445803 + zz 0.850092 -1.917463 -1.067371 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.319659 + anisotropy= 0.378432 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.38591720 H = -10.50135 eV + LUMO : 0.06821939 H = +1.85635 eV + HOMO-LUMO gap: 0.45413659 H = +12.35769 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 14:10:24.580 + diff --git a/tests/testfiles/reference_runs/scan/scan_step_4/auxbasis b/tests/testfiles/reference_runs/scan/scan_step_4/auxbasis new file mode 100644 index 0000000..5f9e296 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_4/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_4/basis b/tests/testfiles/reference_runs/scan/scan_step_4/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_4/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_4/control b/tests/testfiles/reference_runs/scan/scan_step_4/control new file mode 100644 index 0000000..79fdc5a --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_4/control @@ -0,0 +1,76 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + jbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 5000 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ridft +$disp3 +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.18797471848628E-03 +$last SCF energy change = -1.1601628 +$subenergy Etot E1 Ej Ex Ec En Disp +-1.160162803965 -2.503207728517 1.318586173084 -.6456120332027 -.4503354365558E-010.7151043390581 -.1073164003248E-07 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y 0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_4/coord b/tests/testfiles/reference_runs/scan/scan_step_4/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_4/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_4/energy b/tests/testfiles/reference_runs/scan/scan_step_4/energy new file mode 100644 index 0000000..76f8611 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_4/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.160162803965 1.101501685159 -2.261664489123 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_4/mos b/tests/testfiles/reference_runs/scan/scan_step_4/mos new file mode 100644 index 0000000..addaacb --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_4/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1601628040 a.u. +# + 1 a eigenvalue=-.37676397172137D+00 nsaos=10 +0.40867380686917D+000.17040486822256D+00-.25019309071679D-15-.48846874566522D-16 +0.17618039938789D-010.40867380686917D+000.17040486822258D+00-.10692321145021D-15 +-.19623620162332D-15-.17618039938789D-01 + 2 a eigenvalue=0.56300690055204D-01 nsaos=10 +-.23415057096460D+00-.17860470983308D+01-.13399682451884D-15-.13033073333159D-15 +0.22845398585844D-010.23415057096460D+000.17860470983308D+010.10327808495152D-15 +0.75773198558234D-160.22845398585844D-01 + 3 a eigenvalue=0.30823121344719D+00 nsaos=10 +-.69385082596134D+000.72400003608135D+000.12919548776221D-15-.35909467227250D-16 +-.20172563630918D-01-.69385082596134D+000.72400003608136D+000.10356422651866D-15 +0.15913948728620D-150.20172563630919D-01 + 4 a eigenvalue=0.68492919271132D+00 nsaos=10 +-.90638638918477D+000.17741699547893D+01-.68870222108538D-16-.10397938265757D-15 +0.28849320205530D+000.90638638918477D+00-.17741699547893D+01-.25604674258546D-15 +-.10351626014565D-150.28849320205530D+00 + 5 a eigenvalue=0.11084448921810D+01 nsaos=10 +0.14286305619011D-15-.54587322866076D-15-.17469625980365D+000.55906967576237D+00 +-.76664899282591D-150.10663224252637D-14-.23378297171610D-15-.17469625980365D+00 +0.55906967576237D+000.60570977359347D-15 + 6 a eigenvalue=0.11084448921810D+01 nsaos=10 +0.54167860988339D-160.26001812919269D-150.55906967576237D+000.17469625980365D+00 +0.15909480969492D-150.63908655830675D-15-.11697260139989D-140.55906967576237D+00 +0.17469625980365D+000.51312423225859D-15 + 7 a eigenvalue=0.17518296729309D+01 nsaos=10 +0.42300948205807D+00-.22086301337356D+000.76715141331982D-140.24300001941844D-14 +-.70163844079021D+000.42300948205808D+00-.22086301337356D+00-.72886437957730D-14 +-.41693954506990D-140.70163844079021D+00 + 8 a eigenvalue=0.18839031227919D+01 nsaos=10 +-.20386549169105D-140.18762768466987D-150.90042041270524D+00-.33275393765488D+00 +0.51956619101803D-14-.36314413461866D-140.25235819398622D-14-.90042041270524D+00 +0.33275393765487D+00-.41741534968709D-14 + 9 a eigenvalue=0.18839031227919D+01 nsaos=10 +0.15315686693576D-15-.25175077536220D-150.33275393765488D+000.90042041270524D+00 +0.57951309641004D-14-.60703170511585D-140.32350316566018D-14-.33275393765488D+00 +-.90042041270524D+00-.28449169838037D-14 + 10 a eigenvalue=0.33873974921006D+01 nsaos=10 +0.25126901777463D+01-.56934865173264D-01-.11058637131606D-14-.12351456256312D-14 +0.19835144458446D+01-.25126901777463D+010.56934865173264D-010.71171303972755D-15 +0.13591151592022D-140.19835144458446D+01 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_4/ridft.out b/tests/testfiles/reference_runs/scan/scan_step_4/ridft.out new file mode 100644 index 0000000..7f23e57 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_4/ridft.out @@ -0,0 +1,481 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:10:24.644 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.715104339058 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -0.69920 h 1.091 0.921 3.1 38.0 562.0 + 2 0.00000 0.00000 0.69920 h 1.091 0.921 3.1 38.0 562.0 + +molecular C6(AA) [au] = 12.56 + + DFT-D V3 + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7220 + rs6 : 1.2170 + rs18 : 1.0000 + alpha6 : 14.0000 + alpha8 : 16.0000 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -0.0000 -0.00000001 + + E6 /kcal : -0.0000 + E8 /kcal : -0.0000 + % E8 : 88.92 + nuclear repulsion energy = 0.715104339 + DFT-D3 Energy contribution = -0.000000011 + nuclear repulsion + dispersion correction = 0.715104328 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1698 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1203379033865 -2.3712699711 0.53582773934 0.000D+00 0.333D-09 + Exc =-0.597608924938 Coul = 1.13343666428 + N = 1.9999417041 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.416D-01 for orbital 1a + max. resid. fock norm = 1.245D+00 for orbital 8a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1546335887686 -2.4627655982 0.59302768115 0.166D+00 0.203D-09 + Exc =-0.654998506738 Coul = 1.24802618788 + N = 1.9998930813 + current damping = 0.250 + + Norm of current diis error: 0.15765 + max. resid. norm for Fia-block= 4.369D-02 for orbital 1a + max. resid. fock norm = 4.564D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1599136926090 -2.4963731102 0.62135508925 0.195D-01 0.154D-09 + Exc =-0.683767634608 Coul = 1.30512272386 + N = 1.9998762591 + current damping = 0.100 + + Norm of current diis error: 0.26289E-01 + max. resid. norm for Fia-block= 8.187D-03 for orbital 1a + max. resid. fock norm = 9.849D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1601210228543 -2.5030782070 0.62785285583 0.462D-03 0.140D-09 + Exc =-0.690450193873 Coul = 1.31830304970 + N = 1.9998732655 + current damping = 0.100 + + Norm of current diis error: 0.13671E-02 + max. resid. norm for Fia-block= 5.110D-04 for orbital 1a + max. resid. fock norm = 1.509D-03 for orbital 4a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1601628039649 -2.5032077285 0.62794059623 0.131D-03 0.134D-09 + Exc =-0.690645576858 Coul = 1.31858617308 + N = 2.0000005332 + current damping = 0.100 + + Norm of current diis error: 0.30271E-03 + max. resid. norm for Fia-block= 7.238D-05 for orbital 1a + max. resid. fock norm = 1.880D-04 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 5 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16016280396 | + ------------------------------------------ + : kinetic energy = 1.10150168516 : + : potential energy = -2.26166448912 : + : virial theorem = 1.94943716640 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.37676 0.05630 0.30823 0.68493 1.10844 + eV -10.2524 1.5320 8.3875 18.6380 30.1626 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.10844 1.75183 1.88390 1.88390 3.38740 + eV 30.1626 47.6701 51.2640 51.2640 92.1765 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 0.000000 0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.496003 -1.496003 + yy 0.000000 -1.496003 -1.496003 + zz 0.977758 -2.060439 -1.082681 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.358229 + anisotropy= 0.413321 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.37676397 H = -10.25228 eV + LUMO : 0.05630069 H = +1.53202 eV + HOMO-LUMO gap: 0.43306466 H = +11.78430 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 14:10:24.671 + diff --git a/tests/testfiles/reference_runs/scan/scan_step_5/auxbasis b/tests/testfiles/reference_runs/scan/scan_step_5/auxbasis new file mode 100644 index 0000000..5f9e296 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_5/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_5/basis b/tests/testfiles/reference_runs/scan/scan_step_5/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_5/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_5/control b/tests/testfiles/reference_runs/scan/scan_step_5/control new file mode 100644 index 0000000..c5fa7e6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_5/control @@ -0,0 +1,76 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + jbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 5000 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ridft +$disp3 +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.17318164370187E-03 +$last SCF energy change = -1.1604007 +$subenergy Etot E1 Ej Ex Ec En Disp +-1.160400698070 -2.440510140613 1.286247628601 -.6313913122651 -.4459142539123E-010.6698445707633 -.1916607794493E-07 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x -0.00000000000000 y -0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_5/coord b/tests/testfiles/reference_runs/scan/scan_step_5/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_5/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_5/energy b/tests/testfiles/reference_runs/scan/scan_step_5/energy new file mode 100644 index 0000000..534925b --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_5/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.160400698070 1.062497250141 -2.222897948211 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_5/mos b/tests/testfiles/reference_runs/scan/scan_step_5/mos new file mode 100644 index 0000000..b9fcf47 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_5/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1604006981 a.u. +# + 1 a eigenvalue=-.36829277245834D+00 nsaos=10 +0.40478402752752D+000.18033377337346D+000.59423409687562D-16-.13815193012929D-16 +0.16418437867377D-010.40478402752752D+000.18033377337347D+000.18271415653979D-15 +0.38101247179559D-16-.16418437867377D-01 + 2 a eigenvalue=0.44041943507118D-01 nsaos=10 +-.25415227268601D+00-.16386293639711D+010.57837969536254D-160.14023165842777D-15 +0.21506732429352D-010.25415227268601D+000.16386293639711D+01-.17811372432222D-16 +-.99193567763899D-160.21506732429352D-01 + 3 a eigenvalue=0.31757791582228D+00 nsaos=10 +-.70989189489329D+000.72669916814015D+000.29610997115511D-150.18911926260132D-17 +-.27224914540610D-01-.70989189489328D+000.72669916814014D+00-.78698366982383D-16 +-.15223829950818D-160.27224914540612D-01 + 4 a eigenvalue=0.65146392635968D+00 nsaos=10 +-.93877179672851D+000.17387105597364D+010.52323552782112D-16-.47872323311182D-15 +0.24902145488592D+000.93877179672852D+00-.17387105597364D+010.47003493573177D-15 +-.10979392733105D-150.24902145488592D+00 + 5 a eigenvalue=0.11072425274321D+01 nsaos=10 +-.20112012279236D-140.20848948588876D-14-.18037617343429D+000.56750528579050D+00 +0.10340969411760D-140.36651614666719D-18-.66787507663960D-15-.18037617343429D+00 +0.56750528579050D+00-.28662183760723D-15 + 6 a eigenvalue=0.11072425274321D+01 nsaos=10 +0.57289157096548D-16-.63980983109465D-150.56750528579050D+000.18037617343429D+00 +0.40851421496271D-15-.35855062501747D-150.82260369721138D-150.56750528579050D+00 +0.18037617343429D+00-.82559053606558D-15 + 7 a eigenvalue=0.16960292356765D+01 nsaos=10 +0.41355446355426D+00-.21596498701653D+00-.48402917372155D-14-.19714871084174D-15 +-.67682127884632D+000.41355446355426D+00-.21596498701653D+000.58812316620178D-14 +0.21658397024443D-140.67682127884632D+00 + 8 a eigenvalue=0.18468437942162D+01 nsaos=10 +-.16212189160186D-140.66962293709652D-150.71194713387558D-01-.91785518704824D+00 +-.65874447858333D-150.51052652164861D-150.40851178139365D-15-.71194713387558D-01 +0.91785518704824D+00-.18896192691184D-14 + 9 a eigenvalue=0.18468437942162D+01 nsaos=10 +0.19637575794407D-140.86537477374398D-160.91785518704824D+000.71194713387556D-01 +-.33601432633504D-140.29645823752709D-14-.29717519508962D-14-.91785518704824D+00 +-.71194713387558D-010.53715081253808D-14 + 10 a eigenvalue=0.31422287605726D+01 nsaos=10 +0.20309283364575D+010.55075562529295D-01-.44907198896666D-15-.10560719524802D-14 +0.18268661987573D+01-.20309283364575D+01-.55075562529295D-010.62581002432523D-15 +0.10332731910537D-140.18268661987573D+01 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_5/ridft.out b/tests/testfiles/reference_runs/scan/scan_step_5/ridft.out new file mode 100644 index 0000000..f7d37ee --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_5/ridft.out @@ -0,0 +1,481 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:10:24.735 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.74644182 h 1.000 0 + 0.00000000 0.00000000 0.74644182 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.669844570763 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -0.74644 h 1.091 0.783 3.3 40.2 594.9 + 2 0.00000 0.00000 0.74644 h 1.091 0.783 3.3 40.2 594.9 + +molecular C6(AA) [au] = 13.29 + + DFT-D V3 + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7220 + rs6 : 1.2170 + rs18 : 1.0000 + alpha6 : 14.0000 + alpha8 : 16.0000 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -0.0000 -0.00000002 + + E6 /kcal : -0.0000 + E8 /kcal : -0.0000 + % E8 : 88.92 + nuclear repulsion energy = 0.669844571 + DFT-D3 Energy contribution = -0.000000019 + nuclear repulsion + dispersion correction = 0.669844552 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1700 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1274942285425 -2.3260613821 0.52872260197 0.000D+00 0.333D-09 + Exc =-0.592463213952 Coul = 1.12118581592 + N = 1.9999080043 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.279D-01 for orbital 1a + max. resid. fock norm = 1.159D+00 for orbital 7a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1557016773948 -2.4046164591 0.57907023012 0.154D+00 0.204D-09 + Exc =-0.643505679262 Coul = 1.22257590939 + N = 1.9998689967 + current damping = 0.250 + + Norm of current diis error: 0.14274 + max. resid. norm for Fia-block= 4.030D-02 for orbital 1a + max. resid. fock norm = 4.186D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1601787571622 -2.4343788456 0.60435553688 0.169D-01 0.154D-09 + Exc =-0.669656166505 Coul = 1.27401170338 + N = 1.9998564818 + current damping = 0.100 + + Norm of current diis error: 0.23938E-01 + max. resid. norm for Fia-block= 7.578D-03 for orbital 1a + max. resid. fock norm = 9.000D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1603562155007 -2.4403915093 0.61019074223 0.379D-03 0.140D-09 + Exc =-0.675791508474 Coul = 1.28598225070 + N = 1.9998544209 + current damping = 0.100 + + Norm of current diis error: 0.12170E-02 + max. resid. norm for Fia-block= 4.511D-04 for orbital 1a + max. resid. fock norm = 1.394D-03 for orbital 4a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7420 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1604006980705 -2.4405101406 0.61026489095 0.114D-03 0.133D-09 + Exc =-0.675982737656 Coul = 1.28624762860 + N = 2.0000005006 + current damping = 0.100 + + Norm of current diis error: 0.26886E-03 + max. resid. norm for Fia-block= 6.296D-05 for orbital 1a + max. resid. fock norm = 1.732D-04 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 5 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.16040069807 | + ------------------------------------------ + : kinetic energy = 1.06249725014 : + : potential energy = -2.22289794821 : + : virial theorem = 1.91562961993 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.36829 0.04404 0.31758 0.65146 1.10724 + eV -10.0218 1.1985 8.6418 17.7274 30.1298 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.10724 1.69603 1.84684 1.84684 3.14223 + eV 30.1298 46.1517 50.2556 50.2556 85.5051 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z 0.000000 -0.000000 -0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.545182 -1.545182 + yy 0.000000 -1.545182 -1.545182 + zz 1.114351 -2.209929 -1.095578 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -1.395314 + anisotropy= 0.449604 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.36829277 H = -10.02176 eV + LUMO : 0.04404194 H = +1.19844 eV + HOMO-LUMO gap: 0.41233472 H = +11.22020 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 14:10:24.760 + diff --git a/tests/testfiles/reference_runs/scan/scan_step_6/auxbasis b/tests/testfiles/reference_runs/scan/scan_step_6/auxbasis new file mode 100644 index 0000000..5f9e296 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_6/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_6/basis b/tests/testfiles/reference_runs/scan/scan_step_6/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_6/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_6/control b/tests/testfiles/reference_runs/scan/scan_step_6/control new file mode 100644 index 0000000..9476c53 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_6/control @@ -0,0 +1,76 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + jbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 5000 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ridft +$disp3 +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.15810888521215E-03 +$last SCF energy change = -1.1578940 +$subenergy Etot E1 Ej Ex Ec En Disp +-1.157893983407 -2.381247868905 1.255578977560 -.6180577037459 -.4414021873838E-010.6299728701226 -.3970015068602E-07 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ridft + x -0.00000000000000 y -0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_6/coord b/tests/testfiles/reference_runs/scan/scan_step_6/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_6/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_6/energy b/tests/testfiles/reference_runs/scan/scan_step_6/energy new file mode 100644 index 0000000..9dd9953 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_6/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.157893983407 1.027372549284 -2.185266532691 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_6/mos b/tests/testfiles/reference_runs/scan/scan_step_6/mos new file mode 100644 index 0000000..57670fe --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_6/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1578939834 a.u. +# + 1 a eigenvalue=-.36043963016274D+00 nsaos=10 +0.40104096921169D+000.18992996843542D+000.22177007199106D-150.38036466960993D-16 +0.15483643728340D-010.40104096921169D+000.18992996843542D+000.13139219232772D-15 +-.30362124858909D-16-.15483643728339D-01 + 2 a eigenvalue=0.31528586922779D-01 nsaos=10 +-.27272323412094D+00-.15074031364874D+010.16077284504934D-150.91218985024527D-16 +0.20500839667636D-010.27272323412094D+000.15074031364875D+01-.85024200357937D-16 +-.91251395254400D-160.20500839667635D-01 + 3 a eigenvalue=0.32690323127350D+00 nsaos=10 +-.72579096009922D+000.72953669018643D+000.62463319311254D-160.36755329114335D-16 +-.34323116117090D-01-.72579096009922D+000.72953669018642D+00-.56056523146171D-16 +-.29425456181287D-150.34323116117090D-01 + 4 a eigenvalue=0.62184749350214D+00 nsaos=10 +-.96005796244300D+000.17040601548038D+010.13894600303120D-150.17218170878276D-15 +0.21255387824436D+000.96005796244300D+00-.17040601548038D+01-.17009832964099D-15 +-.11191242953811D-150.21255387824436D+00 + 5 a eigenvalue=0.11081416576096D+01 nsaos=10 +0.47691889188527D-15-.62565585174509D-150.55902190170888D+00-.23194555380991D+00 +-.55755079765040D-150.10246403855217D-14-.47949495759707D-150.55902190170888D+00 +-.23194555380992D+000.12553620422112D-15 + 6 a eigenvalue=0.11081416576096D+01 nsaos=10 +-.40616629706462D-160.21582076763608D-150.23194555380992D+000.55902190170889D+00 +0.10327456618319D-15-.35887666779892D-150.53299521946445D-150.23194555380992D+00 +0.55902190170888D+00-.37489071376592D-16 + 7 a eigenvalue=0.16382692688678D+01 nsaos=10 +0.40385786452655D+00-.21082674072971D+000.79627203598812D-15-.22475113775110D-14 +-.65691365962562D+000.40385786452655D+00-.21082674072971D+00-.14501772860622D-14 +0.27392267837522D-140.65691365962562D+00 + 8 a eigenvalue=0.18104992612990D+01 nsaos=10 +-.16783809226970D-140.17135097516900D-140.62463299665104D+00-.63025182073953D+00 +0.16155761580939D-14-.11067929454709D-140.12404661908499D-15-.62463299665104D+00 +0.63025182073953D+00-.24288325448882D-14 + 9 a eigenvalue=0.18104992612990D+01 nsaos=10 +0.10651231485527D-140.23182754893766D-150.63025182073953D+000.62463299665104D+00 +-.30661809052760D-160.21047059472799D-15-.88323222334735D-15-.63025182073953D+00 +-.62463299665104D+000.90015607039416D-15 + 10 a eigenvalue=0.29550163108707D+01 nsaos=10 +0.16346730316487D+010.14063492613160D+000.15087299436079D-15-.70288258117510D-15 +0.16808824500889D+01-.16346730316487D+01-.14063492613160D+000.15129411660801D-15 +0.42741590103787D-150.16808824500889D+01 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_6/ridft.out b/tests/testfiles/reference_runs/scan/scan_step_6/ridft.out new file mode 100644 index 0000000..4e3b00c --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_6/ridft.out @@ -0,0 +1,481 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:10:24.824 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.79368497 h 1.000 0 + 0.00000000 0.00000000 0.79368497 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.629972870123 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -0.79368 h 1.091 0.563 4.2 50.9 754.2 + 2 0.00000 0.00000 0.79368 h 1.091 0.563 4.2 50.9 754.2 + +molecular C6(AA) [au] = 16.85 + + DFT-D V3 + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7220 + rs6 : 1.2170 + rs18 : 1.0000 + alpha6 : 14.0000 + alpha8 : 16.0000 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -0.0000 -0.00000004 + + E6 /kcal : -0.0000 + E8 /kcal : -0.0000 + % E8 : 88.92 + nuclear repulsion energy = 0.629972870 + DFT-D3 Energy contribution = -0.000000040 + nuclear repulsion + dispersion correction = 0.629972830 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1700 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1308234398398 -2.2822288491 0.52143257888 0.000D+00 0.333D-09 + Exc =-0.587402339938 Coul = 1.10883491881 + N = 1.9998994817 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.154D-01 for orbital 1a + max. resid. fock norm = 1.093D+00 for orbital 7a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1539337754542 -2.3495176830 0.56561107708 0.142D+00 0.204D-09 + Exc =-0.632712436180 Coul = 1.19832351326 + N = 1.9998762510 + current damping = 0.250 + + Norm of current diis error: 0.12871 + max. resid. norm for Fia-block= 3.708D-02 for orbital 1a + max. resid. fock norm = 3.831D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1577078152468 -2.3757574403 0.58807679460 0.146D-01 0.154D-09 + Exc =-0.656397203831 Coul = 1.24447399843 + N = 1.9998702632 + current damping = 0.100 + + Norm of current diis error: 0.21794E-01 + max. resid. norm for Fia-block= 7.010D-03 for orbital 1a + max. resid. fock norm = 8.167D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1578595449755 -2.3811350178 0.59330264244 0.309D-03 0.139D-09 + Exc =-0.662019388574 Coul = 1.25532203101 + N = 1.9998695389 + current damping = 0.100 + + Norm of current diis error: 0.10574E-02 + max. resid. norm for Fia-block= 3.975D-04 for orbital 1a + max. resid. fock norm = 1.277D-03 for orbital 4a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7422 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1578939834066 -2.3812478689 0.59338105508 0.100D-03 0.133D-09 + Exc =-0.662197922484 Coul = 1.25557897756 + N = 2.0000004578 + current damping = 0.100 + + Norm of current diis error: 0.23188E-03 + max. resid. norm for Fia-block= 5.382D-05 for orbital 1a + max. resid. fock norm = 1.581D-04 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 5 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.15789398341 | + ------------------------------------------ + : kinetic energy = 1.02737254928 : + : potential energy = -2.18526653269 : + : virial theorem = 1.88727686991 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.36044 0.03153 0.32690 0.62185 1.10814 + eV -9.8081 0.8579 8.8956 16.9215 30.1543 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.10814 1.63827 1.81050 1.81050 2.95502 + eV 30.1543 44.5799 49.2666 49.2666 80.4107 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.593093 -1.593093 + yy 0.000000 -1.593093 -1.593093 + zz 1.259872 -2.365727 -1.105855 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.430681 + anisotropy= 0.487238 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.36043963 H = -9.80807 eV + LUMO : 0.03152859 H = +0.85794 eV + HOMO-LUMO gap: 0.39196822 H = +10.66600 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 14:10:24.849 + diff --git a/tests/testfiles/reference_runs/scan/scan_step_7/auxbasis b/tests/testfiles/reference_runs/scan/scan_step_7/auxbasis new file mode 100644 index 0000000..5f9e296 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_7/auxbasis @@ -0,0 +1,20 @@ +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_7/basis b/tests/testfiles/reference_runs/scan/scan_step_7/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_7/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_7/control b/tests/testfiles/reference_runs/scan/scan_step_7/control new file mode 100644 index 0000000..c3fc12b --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_7/control @@ -0,0 +1,76 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms +h 1-2 \ + basis =h def2-SVP \ + jbas =h def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 5000 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$scfconv 7 +$ricore 500 +$rij +$jbas file=auxbasis +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ridft +$disp3 +$dft + functional pbe + gridsize m3 +$orbital_max_rnorm 0.14302833292815E-03 +$last SCF energy change = -1.1533849 +$subenergy Etot E1 Ej Ex Ec En Disp +-1.153384883168 -2.325228267892 1.226516916974 -.6055710845271 -.4368349418365E-010.5945811358461 -.8938493941309E-07 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ridft + x 0.00000000000000 y -0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_7/coord b/tests/testfiles/reference_runs/scan/scan_step_7/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_7/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_7/energy b/tests/testfiles/reference_runs/scan/scan_step_7/energy new file mode 100644 index 0000000..9c6dbd2 --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_7/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT + 1 -1.153384883168 0.995748743338 -2.149133626505 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_7/mos b/tests/testfiles/reference_runs/scan/scan_step_7/mos new file mode 100644 index 0000000..44bf7fc --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_7/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1533848832 a.u. +# + 1 a eigenvalue=-.35314349189760D+00 nsaos=10 +0.39744318329867D+000.19920590600388D+00-.18231118647525D-150.33639682620867D-15 +0.14758807184706D-010.39744318329867D+000.19920590600387D+00-.16137471867639D-15 +0.49538018758852D-16-.14758807184706D-01 + 2 a eigenvalue=0.18859892332205D-01 nsaos=10 +-.28979303370489D+00-.13902594294079D+01-.19372102074861D-150.16630453051641D-15 +0.19782032378414D-010.28979303370489D+000.13902594294079D+010.18607373565271D-15 +-.12661492386233D-150.19782032378415D-01 + 3 a eigenvalue=0.33618564975652D+00 nsaos=10 +0.74152528015364D+00-.73251291149953D+00-.39441538513734D-16-.96888360911863D-16 +0.41448331590141D-010.74152528015364D+00-.73251291149953D+000.21861059885338D-15 +-.43464776784378D-16-.41448331590142D-01 + 4 a eigenvalue=0.59569705546820D+00 nsaos=10 +-.97147870611640D+000.16699471971567D+010.23242225268285D-150.43415213937629D-15 +0.18033532092620D+000.97147870611640D+00-.16699471971567D+01-.40224042190335D-15 +-.55477581415544D-150.18033532092620D+00 + 5 a eigenvalue=0.11112312429359D+01 nsaos=10 +0.60847362922338D-150.19266944942386D-150.71027626991495D-010.61074449819237D+00 +0.13327763978428D-150.10706238195078D-14-.39754138448473D-150.71027626991493D-01 +0.61074449819237D+000.16592398299731D-15 + 6 a eigenvalue=0.11112312429359D+01 nsaos=10 +-.11246654713113D-140.10238656906114D-140.61074449819237D+00-.71027626991493D-01 +0.59148730780449D-15-.84281941464195D-150.25166197403941D-150.61074449819237D+00 +-.71027626991495D-01-.46423128284490D-15 + 7 a eigenvalue=0.15794259137669D+01 nsaos=10 +0.39384472020912D+00-.20538217970815D+000.18524331897130D-140.58846745241632D-14 +-.64118427507115D+000.39384472020912D+00-.20538217970815D+00-.35196223462325D-15 +-.61692018742921D-140.64118427507115D+00 + 8 a eigenvalue=0.17750184501536D+01 nsaos=10 +-.11821862149339D-14-.63430818436248D-150.61334406504011D+000.60156902636570D+00 +0.39986611527271D-14-.36281800310285D-140.29744605622965D-14-.61334406504011D+00 +-.60156902636570D+00-.45412932912579D-14 + 9 a eigenvalue=0.17750184501536D+01 nsaos=10 +0.15437047835704D-140.53213214587898D-160.60156902636570D+00-.61334406504011D+00 +-.27531986488260D-140.22716996396798D-14-.31071653788248D-14-.60156902636570D+00 +0.61334406504011D+000.32530027868823D-14 + 10 a eigenvalue=0.28095652982460D+01 nsaos=10 +0.13125567014609D+010.20494168915945D+00-.12849448180747D-150.26314593816264D-16 +0.15494286229062D+01-.13125567014609D+01-.20494168915945D+000.42909008789081D-16 +-.21846931068424D-150.15494286229062D+01 +$end diff --git a/tests/testfiles/reference_runs/scan/scan_step_7/ridft.out b/tests/testfiles/reference_runs/scan/scan_step_7/ridft.out new file mode 100644 index 0000000..5e7ab0a --- /dev/null +++ b/tests/testfiles/reference_runs/scan/scan_step_7/ridft.out @@ -0,0 +1,481 @@ + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:10:24.913 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + A DFT calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.84092813 h 1.000 0 + 0.00000000 0.00000000 0.84092813 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 2 32 22 + --------------------------------------------------------------------------- + + total number of primitive shells : 8 + total number of contracted shells : 10 + total number of cartesian basis functions : 24 + total number of SCF-basis functions : 22 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + ------------------ + density functional + ------------------ + PBE functional + exchange: LDA + PBE + correlation: LDA (PW) + PBE + + iterations will be done with small grid + + spherical integration : Lebedev's spherical grid + spherical gridsize : 3 + i.e. gridpoints : 302 + value for diffuse not defined + radial integration : Chebyshev 2nd kind (scaling 3) + radial gridsize : 3 + integration cells : 2 + partition function : becke + partition sharpness : 3 + + + biggest AO integral is expected to be 0.897141357 + + ------------------------ + nuclear repulsion energy : 0.594581135846 + ------------------------ + + _________________________________ + | | + | DFTD3 V3.1 Rev 0 | + | S.Grimme, University Bonn | + | June 2014 | + | see standalone version | + | dftd3 -h for options | + |_________________________________| + + Please cite DFT-D3 work done with this code as: + S. Grimme, J. Antony, S. Ehrlich and H. Krieg, + J. Chem. Phys, 132 (2010), 154104. + If used with BJ-damping cite also + S. Grimme, S. Ehrlich and L. Goerigk, + J. Comput. Chem. 32 (2011), 1456-1465 + For DFT-D2 the reference is + S. Grimme, J. Comput. Chem., 27 (2006), 1787-1799 + +C6 coefficients used: + 2 C6 for element 1 +Z= 1 CN= 0.912 C6(AA)= 3.03 +Z= 1 CN= 0.000 C6(AA)= 7.59 + +# XYZ [au] R0(AA) [Ang.] CN C6(AA) C8(AA) C10(AA) [au] + 1 0.00000 0.00000 -0.84093 h 1.091 0.341 6.0 72.2 1069.2 + 2 0.00000 0.00000 0.84093 h 1.091 0.341 6.0 72.2 1069.2 + +molecular C6(AA) [au] = 23.89 + + DFT-D V3 + DF pbe + parameters + s6 : 1.0000 + s8 : 0.7220 + rs6 : 1.2170 + rs18 : 1.0000 + alpha6 : 14.0000 + alpha8 : 16.0000 + k1-k3 : 16.0000 1.3333 -4.0000 + + Edisp /kcal,au: -0.0001 -0.00000009 + + E6 /kcal : -0.0000 + E8 /kcal : -0.0000 + % E8 : 88.92 + nuclear repulsion energy = 0.594581136 + DFT-D3 Energy contribution = -0.000000089 + nuclear repulsion + dispersion correction = 0.594581046 + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.334196E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 4 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 10 1 + + number of basis functions : 10 + number of occupied orbitals : 1 + + + reading orbital data $scfmo from file mos + orbital characterization : expanded + virtual MOs provided and orthogonalized by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 21 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + Overall gridpoints after grid construction = 1700 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 1 -1.1312184697321 -2.2397907021 0.51399118592 0.000D+00 0.333D-09 + Exc =-0.582445467287 Coul = 1.09643665321 + N = 1.9999084249 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.040D-01 for orbital 1a + max. resid. fock norm = 1.037D+00 for orbital 7a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 2 -1.1500747506972 -2.2972935352 0.55263773808 0.131D+00 0.204D-09 + Exc =-0.622581565026 Coul = 1.17521930310 + N = 1.9999023484 + current damping = 0.250 + + Norm of current diis error: 0.11564 + max. resid. norm for Fia-block= 3.402D-02 for orbital 1a + max. resid. fock norm = 3.496D-02 for orbital 3a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 3 -1.1532356960551 -2.3203238321 0.57250708961 0.126D-01 0.154D-09 + Exc =-0.643952627598 Coul = 1.21645971721 + N = 1.9999032333 + current damping = 0.100 + + Norm of current diis error: 0.19832E-01 + max. resid. norm for Fia-block= 6.474D-03 for orbital 1a + max. resid. fock norm = 7.360D-03 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 4 -1.1533650435462 -2.3251183636 0.57717227356 0.250D-03 0.139D-09 + Exc =-0.649091179660 Coul = 1.22626345322 + N = 1.9999038873 + current damping = 0.100 + + Norm of current diis error: 0.89931E-03 + max. resid. norm for Fia-block= 3.501D-04 for orbital 1a + max. resid. fock norm = 1.161D-03 for orbital 4a + + ENERGY CONVERGED ! + + Overall gridpoints after grid construction = 7422 + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY NORM[dD(SAO)] TOL + 5 -1.1533848831677 -2.3252282679 0.57726233826 0.877D-04 0.133D-09 + Exc =-0.649254578711 Coul = 1.22651691697 + N = 2.0000006364 + current damping = 0.100 + + Norm of current diis error: 0.19407E-03 + max. resid. norm for Fia-block= 4.511D-05 for orbital 1a + max. resid. fock norm = 1.430D-04 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 5 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -1.15338488317 | + ------------------------------------------ + : kinetic energy = 0.99574874334 : + : potential energy = -2.14913362651 : + : virial theorem = 1.86332737482 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + : there is no data group $energy + + + : $end is missing + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -0.35314 0.01886 0.33619 0.59570 1.11123 + eV -9.6096 0.5132 9.1481 16.2099 30.2384 + occupation 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 1.11123 1.57943 1.77502 1.77502 2.80957 + eV 30.2384 42.9787 48.3011 48.3011 76.4528 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 2.000000 -2.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z 0.000000 0.000000 0.000000 + + | dipole moment | = 0.0000 a.u. = 0.0000 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -1.639612 -1.639612 + yy 0.000000 -1.639612 -1.639612 + zz 1.414320 -2.527900 -1.113580 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -1.464268 + anisotropy= 0.526033 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.35314349 H = -9.60953 eV + LUMO : 0.01885989 H = +0.51320 eV + HOMO-LUMO gap: 0.37200338 H = +10.12273 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 14:10:24.937 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/control new file mode 100644 index 0000000..ec48076 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.66929208E-06 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000005 z -0.87986367992157 a.u. + | dipole | = 2.2364073047 debye +$last MP2 energy change= -.58891841E-06 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.27260069534599E-05 +$subenergy Etot E1 Ej Ex En +-75.89687215100 -120.1005020374 0.000000000000 0.000000000000 7.621679655522 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/coord new file mode 100644 index 0000000..70ac8bb --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.23724039070293 o + 0.00000000000000 1.61588737373671 -1.23813283505580 h + 0.00000000000000 -1.61588737373671 -1.23813283505580 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 2.18811 + 2 f 1.0000000000000 stre 1 3 val= 2.18811 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 2.18811 + 2 k 1.0000000000000 stre 1 3 val= 2.18811 + 3 k 1.0000000000000 bend 3 2 1 val= 95.20521 + 4 f 1.0000000000000 stre 1 2 val= 2.18811 + 5 f 1.0000000000000 stre 1 3 val= 2.18811 + 3 non zero eigenvalues of BmBt + 1 0.598084969 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/energy new file mode 100644 index 0000000..5cb445a --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.89672540530 75.2699147 -151.166640 -.2158322070781 + 2 -75.89726539928 75.2776370 -151.174902 -.2165447003920 + 3 -75.89683621288 75.2861662 -151.183002 -.2174134002405 + 4 -75.89687282029 75.2858299 -151.182703 -.2173777651950 + 5 -75.89687215100 75.2858333 -151.182705 -.2173783541134 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/gradient new file mode 100644 index 0000000..76f2fc7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.1125576124 |dE/dxyz| = 0.191001 + 0.00000000000000 0.00000000000000 0.15054403154906 o + 0.00000000000000 1.72566186707742 -1.19478465547886 h + 0.00000000000000 -1.72566186707742 -1.19478465547886 h + 0.13993602833460D-13 0.00000000000000D+00 0.11597855047881D+00 + 0.00000000000000D+00 0.90290605936600D-01 -.57989275239400D-01 + 0.00000000000000D+00 -.90290605936591D-01 -.57989275239395D-01 + cycle = 2 MP2 energy = -76.1138100997 |dE/dxyz| = 0.197144 + 0.00000000000000 0.00000000000000 0.19411040206572 o + 0.00000000000000 1.67266405799488 -1.21656784073719 h + 0.00000000000000 -1.67266405799488 -1.21656784073719 h + 0.15282365495199D-13 0.00000000000000D+00 0.12847394250831D+00 + 0.00000000000000D+00 0.83986438914083D-01 -.64236971254150D-01 + 0.00000000000000D+00 -.83986438914077D-01 -.64236971254153D-01 + cycle = 3 MP2 energy = -76.1142496131 |dE/dxyz| = 0.203689 + 0.00000000000000 0.00000000000000 0.23892713213185 o + 0.00000000000000 1.61357363620109 -1.23897620577026 h + 0.00000000000000 -1.61357363620109 -1.23897620577026 h + 0.00000000000000D+00 0.00000000000000D+00 0.14084981407056D+00 + 0.00000000000000D+00 0.76586683172667D-01 -.70424907035290D-01 + 0.00000000000000D+00 -.76586683172662D-01 -.70424907035293D-01 + cycle = 4 MP2 energy = -76.1142505855 |dE/dxyz| = 0.203436 + 0.00000000000000 0.00000000000000 0.23720824872241 o + 0.00000000000000 1.61593139157194 -1.23811676406554 h + 0.00000000000000 -1.61593139157194 -1.23811676406554 h + 0.00000000000000D+00 0.00000000000000D+00 0.14038626667986D+00 + 0.00000000000000D+00 0.76888697990785D-01 -.70193133339912D-01 + 0.00000000000000D+00 -.76888697990785D-01 -.70193133339919D-01 + cycle = 5 MP2 energy = -76.1142505051 |dE/dxyz| = 0.203442 + 0.00000000000000 0.00000000000000 0.23724039070293 o + 0.00000000000000 1.61588737373671 -1.23813283505580 h + 0.00000000000000 -1.61588737373671 -1.23813283505580 h + 0.15044475783846D-13 0.00000000000000D+00 0.14039607567799D+00 + 0.00000000000000D+00 0.76883221705089D-01 -.70198037838976D-01 + 0.00000000000000D+00 -.76883221705096D-01 -.70198037838984D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/hessapprox new file mode 100644 index 0000000..6953ada --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.142976644470D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/job.last new file mode 100644 index 0000000..51c61ca --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/job.last @@ -0,0 +1,1112 @@ + +OPTIMIZATION CYCLE 4 +Thu 16 Dec 15:02:20 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:20.174 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.23720825 o 8.000 0 + 0.00000000 1.61593139 -1.23811676 h 1.000 0 + 0.00000000 -1.61593139 -1.23811676 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.07211746 + center of nuclear charge: 0.00000000 0.00000000 -0.05785675 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of 0.104110267656899 + and value of 2.18810835097931 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of 0.104110267656902 + and value of 2.18810835097931 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.23720824872241 + 2 h 0.00000000000000 1.61593139157194 -1.23811676406554 + 3 h 0.00000000000000 -1.61593139157194 -1.23811676406554 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000000 0.00000000000000 0.14038626667986 + 2 h 0.00000000000000 0.07688869799079 -0.07019313333991 + 3 h 0.00000000000000 -0.07688869799079 -0.07019313333992 + ************************************************************************* + + norm of actual CARTESIAN gradient: 2.03436E-01 + norm of actual INTERNAL gradient: 8.53171E-06 + + ENERGY = -76.1142505855 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 530734585361970. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000060 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 5.967205E-05 + Iteration 2 residual norm 1.377323E-09 + Transformation converged + Residual norm: 1.377323E-09 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000010 0.0000010 + RMS of displacement yes 0.0000345 0.0005000 + RMS of gradient yes 0.0000049 0.0005000 + MAX displacement yes 0.0000597 0.0010000 + MAX gradient yes 0.0000085 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:20.181 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:20.200 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.23724039 o 8.000 0 + 0.00000000 1.61588737 -1.23813284 h 1.000 0 + 0.00000000 -1.61588737 -1.23813284 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.07214421 + center of nuclear charge: 0.00000000 0.00000000 -0.05783425 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 7.62167965552 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.896872150864 -120.10050812 36.581956310 0.000D+00 0.133D-09 + exK = -8.77221560811 Coul = 45.3541719179 + current damping = 0.300 + + max. resid. norm for Fia-block= 7.524D-06 for orbital 4a + max. resid. fock norm = 5.080D-05 for orbital 23a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.896872150979 -120.10049751 36.581945707 0.782D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.87311E-05 + max. resid. norm for Fia-block= 3.327D-06 for orbital 4a + max. resid. fock norm = 1.160D-05 for orbital 23a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.896872150998 -120.10050204 36.581950231 0.343D-06 0.654D-10 + current damping = 0.350 + + Norm of current diis error: 0.29161E-05 + max. resid. norm for Fia-block= 1.013D-06 for orbital 3a + max. resid. fock norm = 2.726D-06 for orbital 23a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.89687215100 | + ------------------------------------------ + : kinetic energy = 75.28583326433 : + : potential energy = -151.18270541533 : + : virial theorem = 1.99194909000 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.58205 -1.24548 -0.59862 -0.54868 -0.49347 + eV -560.0705 -33.8914 -16.2895 -14.9305 -13.4282 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.13909 0.21031 0.66388 0.73457 1.17790 + eV 3.7849 5.7228 18.0653 19.9889 32.0525 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -0.578343 -0.383603 -0.961946 + + | dipole moment | = 0.9619 a.u. = 2.4450 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.555392 -5.555392 + yy 5.222184 -8.385461 -3.163277 + zz 3.516210 -7.602951 -4.086741 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.268470 + anisotropy= 2.089490 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.49347215 H = -13.42807 eV + LUMO : 0.13909099 H = +3.78486 eV + HOMO-LUMO gap: 0.63256314 H = +17.21293 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:20.229 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:20.248 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.23724039 o 8.000 0 + 0.00000000 1.61588737 -1.23813284 h 1.000 0 + 0.00000000 -1.61588737 -1.23813284 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.07214421 + center of nuclear charge: 0.00000000 0.00000000 -0.05783425 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5820 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.8968721510000 + Maximum orbital residual is 0.2726006953460E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.114250505113 + EMP2 from traces: -76.114250505113 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.10E+00 ( 1) + 2 1 0.00 0.34E-01 ( 1) + 3 1 0.00 0.14E-01 ( 1) + 4 1 0.00 0.51E-02 ( 1) + 5 1 0.00 0.11E-02 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.10E-02 ( 1) + 2 1 0.00 0.32E-03 ( 1) + 3 1 0.00 0.74E-04 ( 1) + 4 1 0.00 0.30E-04 ( 1) + 5 1 0.00 0.82E-05 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9847 1.9722 1.9586 1.9557 | + | 6 - 10 | 0.0368 0.0336 0.0197 0.0110 0.0053 | + | 11 - 15 | 0.0045 0.0040 0.0038 0.0036 0.0014 | + | 16 | 0.0013 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -2.21 % ( 5 a ) + virtual : 1.84 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9849 1.9724 1.9593 1.9563 | + | 6 - 10 | 0.0367 0.0334 0.0195 0.0110 0.0052 | + | 11 - 15 | 0.0045 0.0040 0.0038 0.0036 0.0012 | + | 16 | 0.0011 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -2.19 % ( 5 a ) + virtual : 1.84 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.1142505051 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 3.897 5.264 9.161 in a.u. + + rotational constants + 15.44727 11.43653 6.57136 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.94026784 | -0.36192530 | -0.57834254 | + | zdiplen (relax) | -0.87986368 | -0.30152114 | -0.57834254 | + | | | | | + | xxqudlen (unrel) | -5.58063615 | -5.58063615 | 0.00000000 | + | xxqudlen (relax) | -5.60190478 | -5.60190478 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.23044680 | -8.45263081 | 5.22218401 | + | yyqudlen (relax) | -3.32822982 | -8.55041382 | 5.22218401 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.13987242 | -7.65608227 | 3.51620986 | + | zzqudlen (relax) | -4.21156086 | -7.72777072 | 3.51620986 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.87986368 + + | dipole moment | = 0.87986368 a.u. = 2.23639039 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.83200944 0.00000000 0.00000000 + y 1.57850300 -0.00000000 + z 0.25350644 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.83200944 a.u. + < Q(y'y') > = 1.57850300 a.u. + < Q(z'z') > = 0.25350644 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.60190478 -0.00000000 -0.00000000 + y 8.55041382 0.00000000 + z 7.72777072 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.60190478 a.u. + < y'y'> = 8.55041382 a.u. + < z'z'> = 7.72777072 a.u. + + Isotropic second moment: alpha = 7.29336311 a.u. + + Anisotropy of second moment: beta = 2.63531339 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.94026784 + + | dipole moment | = 0.94026784 a.u. = 2.38992245 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.89547654 0.00000000 0.00000000 + y 1.62980748 -0.00000000 + z 0.26566906 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.89547654 a.u. + < Q(y'y') > = 1.62980748 a.u. + < Q(z'z') > = 0.26566906 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.58063615 -0.00000000 -0.00000000 + y 8.45263081 0.00000000 + z 7.65608227 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.58063615 a.u. + < y'y'> = 8.45263081 a.u. + < z'z'> = 7.65608227 a.u. + + Isotropic second moment: alpha = 7.22978308 a.u. + + Anisotropy of second moment: beta = 2.56810431 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.1504448D-13 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.7688322D-01 -0.7688322D-01 +dE/dz 0.1403961D+00 -0.7019804D-01 -0.7019804D-01 + + resulting FORCE (fx,fy,fz) = (0.150D-13,-.688D-14,0.340D-13) + resulting MOMENT (mx,my,mz) = (0.473D-14,0.357D-14,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.14039608 (atom 1 o ) + gradient norm : 0.20344200 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.10 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:20.339 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.9724E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.8532E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/job.start new file mode 100644 index 0000000..4486afb --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:19 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/mos new file mode 100644 index 0000000..2b6b49f --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.8968721510 a.u. +# + 1 a eigenvalue=-.20582048481981D+02 nsaos=24 +0.99075540363419D+00-.31319003576449D-010.11973070971273D-010.34350262480630D-16 +-.27335333257122D-150.18430652416170D-02-.92385071956454D-160.18434693315174D-15 +-.15821951569930D-020.22942830371595D-040.89727192180778D-16-.23773526778073D-15 +0.24503191061033D-16-.44751681276512D-04-.40522274624904D-03-.16184678137708D-02 +0.24303831631407D-16-.57957811622458D-030.63408712292519D-03-.40522274624897D-03 +-.16184678137711D-020.23107554710203D-170.57957811622407D-030.63408712292517D-03 + 2 a eigenvalue=-.12454751981063D+01 nsaos=24 +0.28652874887001D+000.58020561107345D+000.38067159234385D+000.21206119794767D-15 +0.21618664089296D-15-.53481416177852D-01-.13015716065662D-15-.13908419996125D-15 +-.14805931152507D-010.21563469543613D-02-.19602266616356D-150.27390541021775D-14 +-.22453152703389D-16-.27617676006848D-020.13081025781087D+000.95605468012849D-02 +0.16068426251144D-15-.20333546039792D-010.14776031509666D-010.13081025781087D+00 +0.95605468012872D-020.23654874979335D-150.20333546039790D-010.14776031509664D-01 + 3 a eigenvalue=-.59862351481315D+00 nsaos=24 +-.11617388112838D-15-.94436098468134D-150.13795247326953D-14-.54779958532908D-15 +0.47848023639345D+000.21681498328036D-15-.48610564097832D-150.29097586398332D+00 +-.52916577151045D-150.83413618638160D-160.19857470084306D-15-.24152774971586D-01 +-.12240675001374D-15-.61944380046381D-160.28354773603168D+000.13364390295220D+00 +-.14292698230941D-16-.17296529543351D-010.27609424002454D-01-.28354773603169D+00 +-.13364390295220D+000.41855378560860D-16-.17296529543352D-01-.27609424002454D-01 + 4 a eigenvalue=-.54868155693304D+00 nsaos=24 +0.89677678865313D-010.18615973344678D+000.27628129631489D+000.10819554871512D-14 +-.33295001684083D-150.51497733842962D+000.10207230557827D-140.27806058779285D-15 +0.35841852588051D+00-.16511975451669D-01-.21023584611930D-150.42886125152432D-16 +0.11477054836823D-150.46576668671324D-02-.21672675026015D+00-.93550061393624D-01 +0.12418617495866D-150.28334471336029D-01-.94548526429796D-03-.21672675026016D+00 +-.93550061393621D-010.16634655715330D-16-.28334471336029D-01-.94548526429787D-03 + 5 a eigenvalue=-.49347215487769D+00 nsaos=24 +0.12490009027033D-150.30878077872387D-150.16722734308416D-140.64249469190284D+00 +0.45135399968043D-15-.20122792321331D-140.49796788060314D+000.28312372723507D-15 +-.19151347174784D-140.73075226425523D-16-.15859489133341D-01-.18900375547677D-16 +-.44038781085578D-15-.87711955754077D-16-.69388939039072D-17-.20764640007442D-14 +0.21707152048667D-01-.15005358067199D-150.14037538221667D-15-.23939183968480D-15 +-.20226875729890D-140.21707152048666D-010.11449174941447D-150.15329348169524D-15 + 6 a eigenvalue=0.13909098776142D+00 nsaos=24 +-.82876851203283D-01-.96963058320331D-01-.82681754625052D+000.20122792321331D-14 +-.29296057810470D-140.27330307932070D+000.19984014443253D-14-.66466812484503D-14 +0.44474486423383D+00-.82500212301806D-02-.11102230246252D-15-.13788434103685D-16 +0.11102230246252D-150.12659378599371D-020.10111843619898D+000.76826409464268D+00 +0.55511151231258D-16-.25384652066428D-020.62299499936544D-020.10111843619898D+00 +0.76826409464266D+000.13877787807814D-160.25384652066429D-020.62299499936547D-02 + 7 a eigenvalue=0.21030851800294D+00 nsaos=24 +-.95294435025832D-15-.15810332874365D-14-.80775910229282D-14-.32094841019003D-16 +0.34888202546187D+000.21201864273940D-14-.53486213758121D-160.62248187819588D+00 +0.26420067459249D-140.17848383658266D-160.59346606253436D-16-.31724818964022D-02 +0.17372270775756D-160.45515569712741D-15-.11084288615802D+00-.10979889633958D+01 +0.30144989543009D-160.26870387045966D-020.47336910657178D-020.11084288615802D+00 +0.10979889633958D+01-.10420313141837D-160.26870387045967D-02-.47336910657175D-02 + 8 a eigenvalue=0.66388325789017D+00 nsaos=24 +-.60223895713516D-14-.23162084736307D-130.28414354407084D-130.52160818443443D-16 +0.24559212061049D+000.22497277350239D-13-.17000580530592D-170.18503886105149D+00 +0.10100209813332D-130.66397644797131D-15-.24598340853974D-150.77133762745257D-01 +0.28875817045369D-16-.46204845694742D-14-.93443449810383D+000.96368523559208D+00 +-.16710198004482D-15-.17342234395385D-010.63709086867437D-010.93443449810396D+00 +-.96368523559218D+00-.48762985449088D-16-.17342234395401D-01-.63709086867444D-01 + 9 a eigenvalue=0.73457384768582D+00 nsaos=24 +-.95012008305813D-01-.40517222064862D+000.55912367348057D+00-.99811651999016D-15 +-.17830274991456D-130.35446657345301D+000.14121733296624D-14-.10724472398259D-13 +0.16129073791672D-010.11418286681529D-010.21250362580716D-15-.61257007897810D-14 +-.49439619065339D-16-.61009489152185D-010.87205000939911D+00-.70176778298275D+00 +0.31468968056392D-160.13316182309306D+00-.58889571736517D-010.87205000939898D+00 +-.70176778298260D+000.46360484895480D-15-.13316182309306D+00-.58889571736508D-01 + 10 a eigenvalue=0.11778980143430D+01 nsaos=24 +-.19556720374570D+00-.96770280932989D+000.88255988339271D+000.27780083469304D-13 +-.30608752379264D-14-.71560622185857D+00-.28139219136191D-130.35751964648004D-14 +0.81739868810049D+00-.16298848949235D-010.52045582642411D-15-.18261829329718D-16 +0.33443684964783D-15-.15785942652255D-010.13262279684329D+00-.86231862487944D-01 +-.22898444418025D-140.19901506665383D-010.15452189872835D+000.13262279684329D+00 +-.86231862487937D-01-.51304705805124D-14-.19901506665381D-010.15452189872834D+00 + 11 a eigenvalue=0.11825381752300D+01 nsaos=24 +-.52510079617818D-14-.26173507805538D-130.23543667015957D-13-.93855105187680D+00 +-.86991183287169D-16-.22100377083945D-130.94728051559583D+000.19813203815396D-15 +0.24064084058750D-13-.50957502106819D-15-.11776198727395D-010.13006473767083D-16 +-.70776717819854D-15-.30888919894112D-150.26020852139652D-14-.15586490431652D-14 +0.12308625688241D+000.51347814888913D-150.49916668021233D-140.28657631823137D-14 +-.16289053439422D-140.12308625688242D+00-.51608023410310D-150.49370230126300D-14 + 12 a eigenvalue=0.13021762575343D+01 nsaos=24 +0.11415294667953D-150.78942011426833D-150.38221913198408D-150.99668694588169D-16 +-.87938079397349D+000.21506334201040D-14-.95590781437452D-160.14781784308238D+01 +-.32000905155946D-140.35811867987315D-150.82880658271000D-160.27694510667101D-01 +0.23608311847213D-150.70880247984549D-15-.21451450968578D+00-.55180528665424D+00 +-.23531853601905D-150.23580433818157D+00-.93065005727989D-010.21451450968578D+00 +0.55180528665424D+000.20659571145436D-150.23580433818157D+000.93065005727987D-01 + 13 a eigenvalue=0.13790672753928D+01 nsaos=24 +0.21549552025847D+000.13442783080255D+01-.20017211443347D+010.14875338509796D-14 +-.14400659182339D-14-.28882824781961D+00-.23980040602691D-140.14050274032045D-14 +0.63888335668454D+00-.68522749567106D-01-.46086893253517D-15-.39534449361095D-15 +-.29930756224178D-16-.88920776534821D-010.40172427890271D+000.31393686429195D+00 +0.34002507129100D-150.16697276194298D+000.37369154151488D+000.40172427890271D+00 +0.31393686429196D+000.18067568518772D-14-.16697276194298D+000.37369154151488D+00 + 14 a eigenvalue=0.15968616765053D+01 nsaos=24 +0.22974244034968D-150.54513685232571D-150.11778772401883D-14-.52388648974500D-15 +-.13174427862447D-150.27096380694758D-14-.33584246494911D-140.60006670775817D-15 +-.49751869291015D-14-.44408920985006D-15-.19689111452337D-140.60031302440464D-16 +0.16801810029815D+000.51738127671008D-15-.16237011735143D-14-.74549741380103D-15 +0.67977586885884D+000.17937040741600D-140.86736173798840D-15-.12524703496553D-14 +-.37556763254898D-15-.67977586885882D+00-.17728873924483D-140.13981871216373D-14 + 15 a eigenvalue=0.16315868705768D+01 nsaos=24 +0.11250919056139D+000.84184426901085D+00-.15139504900381D+010.43021142204225D-15 +0.58072747288067D-15-.42274754894732D+00-.16653345369377D-140.11489056488948D-14 +0.12610149684672D+010.19266511013084D+00-.55511151231258D-15-.85347032401497D-15 +0.67351761273455D-15-.74201998921912D-020.62849354318079D+000.15238959210357D+00 +0.43853809472694D-14-.47446218629680D+00-.29082928375867D+000.62849354318078D+00 +0.15238959210358D+00-.44408920985006D-150.47446218629680D+00-.29082928375866D+00 + 16 a eigenvalue=0.17539041977821D+01 nsaos=24 +-.66613381477509D-15-.54400928206633D-140.89928064994638D-140.21996628891507D+00 +-.72120573971853D-160.15404344466674D-14-.60627760002911D+000.22877335566227D-15 +-.49960036108132D-14-.17347234759768D-16-.19332034230877D+000.20310596282607D-16 +-.18749307221534D-140.17347234759768D-15-.29143354396410D-14-.94368957093138D-15 +0.70695303216017D+000.10824674490095D-140.00000000000000D+00-.23869795029441D-14 +-.10963452368173D-140.70695303216018D+00-.14849232954361D-140.24980018054066D-15 + 17 a eigenvalue=0.19178152196287D+01 nsaos=24 +-.28392292872916D-150.52669763838068D-15-.53826370060508D-140.99336931820210D-17 +0.65138429950154D-010.17136619258560D-14-.12365794205701D-15-.65745189160380D+00 +0.33960967534437D-140.73489917077058D-15-.11932954707909D-15-.64390364096230D-01 +0.10511794600755D-150.42753178585623D-150.20790429010422D+000.86744494145101D-01 +0.45202356785877D-150.35443441648864D+000.68386640891445D+00-.20790429010421D+00 +-.86744494145100D-010.41835336256186D-160.35443441648865D+00-.68386640891445D+00 + 18 a eigenvalue=0.21359618661360D+01 nsaos=24 +0.17278509001169D-15-.24422750271340D-140.11378826781413D-13-.36691713833103D-16 +0.50626948513197D+00-.21213471522078D-140.50318286992283D-160.42533329193929D-01 +-.41119390168804D-14-.16792465691301D-14-.30524536846561D-150.16330477850295D+00 +-.14157889458559D-150.28847369245222D-140.28279348680793D-01-.33312967706427D+00 +-.19776236003428D-160.63749201234527D+00-.37936418849812D+00-.28279348680796D-01 +0.33312967706426D+000.74183911381535D-160.63749201234526D+000.37936418849812D+00 + 19 a eigenvalue=0.22301286061430D+01 nsaos=24 +-.80386918220133D-01-.76032911364164D-01-.95955791120767D+000.25673907444457D-15 +0.33332101727172D-140.41190626803484D+00-.56898930012039D-150.43781676146906D-14 +0.36570047616276D+000.91925872721387D-010.44270143106928D-140.13057443809937D-14 +0.87430063189231D-15-.23437573205589D+000.27854236044757D+000.25105168098287D+00 +0.14077281007552D-14-.62353498197988D+000.54226217787741D+000.27854236044757D+00 +0.25105168098288D+000.13322676295502D-140.62353498197988D+000.54226217787742D+00 + 20 a eigenvalue=0.31774015612861D+01 nsaos=24 +-.56812193838240D-16-.10434361708000D-140.28952534814053D-14-.61617377866696D-14 +0.49692407776641D-15-.70082828429463D-150.18818280267396D-13-.67891014211412D-15 +-.10020196478111D-14-.11865508575681D-14-.98976382645333D-130.13556252115803D-15 +0.10051400681481D+01-.11379786002408D-14-.60194904616395D-15-.77889084071359D-15 +-.25545844240279D+000.32612801348364D-15-.11969591984240D-14-.10347625534202D-14 +-.10501582242695D-140.25545844240274D+00-.44061976289811D-15-.10633854907738D-14 + 21 a eigenvalue=0.31873751495945D+01 nsaos=24 +0.29490299091606D-15-.17347234759768D-150.59709182043122D-140.59192092863333D-01 +-.33472963306301D-15-.18318679906315D-14-.18573774956367D+000.74549683146588D-15 +-.39508327165372D-140.71886940844479D-140.99930990779945D+00-.71729913112157D-16 +0.98115530006495D-130.38372083288607D-14-.22967738821933D-14-.19350840374521D-14 +0.28606889966424D+000.54990734188465D-14-.67654215563095D-15-.29420910152567D-14 +-.89251522839007D-150.28606889966429D+00-.50758008907081D-14-.61756155744774D-15 + 22 a eigenvalue=0.33008273371539D+01 nsaos=24 +-.63482548624395D-02-.26325478950292D-01-.79946018834349D-02-.36338079463412D-15 +0.96226736540748D-150.77749104727866D-010.16232233260570D-140.39320658562302D-16 +-.16838100511879D+000.87928919239789D+00-.75158955819130D-140.51392294627247D-16 +0.12763269189914D-140.51103757662081D+00-.30553160841588D-010.19621651328972D-01 +-.36442221894309D-140.18241757849022D+000.27320586249532D+00-.30553160841587D-01 +0.19621651328970D-01-.14458938644993D-14-.18241757849022D+000.27320586249532D+00 + 23 a eigenvalue=0.36732245332628D+01 nsaos=24 +-.34890388325060D-020.36597424058064D+00-.14502201101112D+010.20195242974379D-15 +-.25867465060816D-150.78084673991421D-01-.27670592463681D-150.34890749288030D-14 +0.85211080699797D+00-.52524140910358D+000.11624017092773D-14-.51333445372010D-14 +0.41583138602612D-150.93101503478716D+000.68958979756024D+000.18850875763431D+00 +-.22786817310515D-15-.52844869991122D+000.35349041869520D+000.68958979756024D+00 +0.18850875763431D+000.11364669055805D-140.52844869991122D+000.35349041869521D+00 + 24 a eigenvalue=0.40082537839296D+01 nsaos=24 +0.61422752253085D-15-.10996617581504D-140.87797100468460D-14-.55668913323973D-17 +0.11093696150630D+00-.36365814086561D-150.11824371236725D-160.78013169818051D+00 +-.46982868810192D-140.20162997718379D-14-.38614158136522D-16-.11962180666634D+01 +0.86054642241088D-16-.38289951902391D-14-.53180520546411D+00-.21841968155889D+00 +-.17357387807940D-160.43082487675431D+00-.46915150753701D+000.53180520546410D+00 +0.21841968155888D+000.14628327502321D-160.43082487675431D+000.46915150753701D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_1/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/time.stat new file mode 100644 index 0000000..b6c5bce --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_1/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.091s +user 0m0.057s +sys 0m0.020s + +gradient + ricc2 ended normally + +real 0m0.098s +user 0m0.069s +sys 0m0.027s + +statpt + statpt ended normally + +real 0m0.120s +user 0m0.036s +sys 0m0.012s + +scf_energy + ridft ended normally + +real 0m0.060s +user 0m0.044s +sys 0m0.013s + +gradient + ricc2 ended normally + +real 0m0.100s +user 0m0.063s +sys 0m0.032s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.059s +user 0m0.043s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.097s +user 0m0.072s +sys 0m0.022s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.012s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.039s +sys 0m0.011s + +gradient + ricc2 ended normally + +real 0m0.098s +user 0m0.063s +sys 0m0.031s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.038s +user 0m0.028s +sys 0m0.009s + +gradient + ricc2 ended normally + +real 0m0.100s +user 0m0.064s +sys 0m0.032s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/control new file mode 100644 index 0000000..f3a6e0b --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.68076456E-06 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000000 y -0.00000000000002 z -0.86990587237920 a.u. + | dipole | = 2.2110968912 debye +$last MP2 energy change= -.61645870E-06 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.31018442165746E-05 +$subenergy Etot E1 Ej Ex En +-75.91967266652 -120.7568691585 0.000000000000 0.000000000000 7.961492566851 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/coord new file mode 100644 index 0000000..47936d7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.21207929042444 o + 0.00000000000000 1.56624682574782 -1.17720979124727 h + 0.00000000000000 -1.56624682574782 -1.17720979124727 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 2.09362 + 2 f 1.0000000000000 stre 1 3 val= 2.09362 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 2.09362 + 2 k 1.0000000000000 stre 1 3 val= 2.09362 + 3 k 1.0000000000000 bend 3 2 1 val= 96.85280 + 4 f 1.0000000000000 stre 1 2 val= 2.09362 + 5 f 1.0000000000000 stre 1 3 val= 2.09362 + 3 non zero eigenvalues of BmBt + 1 0.639530539 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/energy new file mode 100644 index 0000000..e95c16c --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.91964655695 75.3640083 -151.283655 -.2119394677716 + 2 -75.91998292054 75.3708055 -151.290788 -.2124669200314 + 3 -75.91964210607 75.3783514 -151.297994 -.2131215237501 + 4 -75.91967334728 75.3780204 -151.297694 -.2130910785438 + 5 -75.91967266652 75.3780244 -151.297697 -.2130916950025 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/gradient new file mode 100644 index 0000000..38da0aa --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.1315860247 |dE/dxyz| = 0.167029 + 0.00000000000000 0.00000000000000 0.14404327967365 o + 0.00000000000000 1.65114480052020 -1.14319178587188 h + 0.00000000000000 -1.65114480052020 -1.14319178587188 h + 0.00000000000000D+00 0.00000000000000D+00 0.10126048157936D+00 + 0.00000000000000D+00 0.79114443703783D-01 -.50630240789667D-01 + 0.00000000000000D+00 -.79114443703784D-01 -.50630240789667D-01 + cycle = 2 MP2 energy = -76.1324498406 |dE/dxyz| = 0.171462 + 0.00000000000000 0.00000000000000 0.17769790069531 o + 0.00000000000000 1.61051746417468 -1.16001909638271 h + 0.00000000000000 -1.61051746417468 -1.16001909638271 h + 0.00000000000000D+00 0.00000000000000D+00 0.11096191960056D+00 + 0.00000000000000D+00 0.73926591712520D-01 -.55480959800260D-01 + 0.00000000000000D+00 -.73926591712517D-01 -.55480959800258D-01 + cycle = 3 MP2 energy = -76.1327636298 |dE/dxyz| = 0.176472 + 0.00000000000000 0.00000000000000 0.21361301258003 o + 0.00000000000000 1.56420314256569 -1.17797665232507 h + 0.00000000000000 -1.56420314256569 -1.17797665232507 h + 0.12979479132734D-13 0.00000000000000D+00 0.12103486300506D+00 + 0.00000000000000D+00 0.67706269303616D-01 -.60517431502471D-01 + 0.00000000000000D+00 -.67706269303609D-01 -.60517431502464D-01 + cycle = 4 MP2 energy = -76.1327644258 |dE/dxyz| = 0.176248 + 0.00000000000000 0.00000000000000 0.21204425601526 o + 0.00000000000000 1.56629343682327 -1.17719227404268 h + 0.00000000000000 -1.56629343682327 -1.17719227404268 h + 0.00000000000000D+00 0.00000000000000D+00 0.12060199005644D+00 + 0.00000000000000D+00 0.67993567071226D-01 -.60300995028285D-01 + 0.00000000000000D+00 -.67993567071221D-01 -.60300995028287D-01 + cycle = 5 MP2 energy = -76.1327643615 |dE/dxyz| = 0.176255 + 0.00000000000000 0.00000000000000 0.21207929042444 o + 0.00000000000000 1.56624682574782 -1.17720979124727 h + 0.00000000000000 -1.56624682574782 -1.17720979124727 h + 0.00000000000000D+00 0.00000000000000D+00 0.12061299481497D+00 + 0.00000000000000D+00 0.67987278437889D-01 -.60306497407556D-01 + 0.00000000000000D+00 -.67987278437877D-01 -.60306497407546D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/hessapprox new file mode 100644 index 0000000..a79d6ea --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.150431645095D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/job.last new file mode 100644 index 0000000..feed4cd --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/job.last @@ -0,0 +1,1100 @@ + +OPTIMIZATION CYCLE 4 +Thu 16 Dec 15:02:21 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:21.354 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.21204426 o 8.000 0 + 0.00000000 1.56629344 -1.17719227 h 1.000 0 + 0.00000000 -1.56629344 -1.17719227 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.05658688 + center of nuclear charge: 0.00000000 0.00000000 -0.06580305 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of 9.088088435539175E-002 + and value of 2.09362204485028 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of 9.088088435539066E-002 + and value of 2.09362204485028 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.21204425601526 + 2 h 0.00000000000000 1.56629343682327 -1.17719227404268 + 3 h 0.00000000000000 -1.56629343682327 -1.17719227404268 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000000 0.00000000000000 0.12060199005644 + 2 h 0.00000000000000 0.06799356707123 -0.06030099502829 + 3 h 0.00000000000000 -0.06799356707122 -0.06030099502829 + ************************************************************************* + + norm of actual CARTESIAN gradient: 1.76248E-01 + norm of actual INTERNAL gradient: 1.00944E-05 + + ENERGY = -76.1327644258 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 127972553517032. 2 + Number of structures for GDIIS interpolation: 2 + GDIIS step: 0.000067 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 6.710315E-05 + Iteration 2 residual norm 1.666514E-09 + Transformation converged + Residual norm: 1.666514E-09 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000008 0.0000010 + RMS of displacement yes 0.0000387 0.0005000 + RMS of gradient yes 0.0000058 0.0005000 + MAX displacement yes 0.0000671 0.0010000 + MAX gradient yes 0.0000101 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:21.359 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:21.378 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.21207929 o 8.000 0 + 0.00000000 1.56624683 -1.17720979 h 1.000 0 + 0.00000000 -1.56624683 -1.17720979 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.05661603 + center of nuclear charge: 0.00000000 0.00000000 -0.06577853 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 7.96149256685 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.919672666334 -120.75687560 36.875710362 0.000D+00 0.133D-09 + exK = -8.81417681513 Coul = 45.6898871776 + current damping = 0.300 + + max. resid. norm for Fia-block= 8.837D-06 for orbital 4a + max. resid. fock norm = 5.826D-05 for orbital 23a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.919672666490 -120.75686541 36.875700173 0.963D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.10137E-04 + max. resid. norm for Fia-block= 3.876D-06 for orbital 4a + max. resid. fock norm = 1.330D-05 for orbital 23a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.919672666515 -120.75686916 36.875703925 0.418D-06 0.653D-10 + current damping = 0.350 + + Norm of current diis error: 0.31869E-05 + max. resid. norm for Fia-block= 1.211D-06 for orbital 4a + max. resid. fock norm = 3.102D-06 for orbital 23a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.91967266652 | + ------------------------------------------ + : kinetic energy = 75.37802442723 : + : potential energy = -151.29769709375 : + : virial theorem = 1.99286550876 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.57359 -1.26021 -0.62018 -0.55511 -0.49365 + eV -559.8402 -34.2923 -16.8760 -15.1055 -13.4329 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.14909 0.22418 0.68585 0.76387 1.18221 + eV 4.0570 6.1004 18.6632 20.7861 32.1698 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -0.657785 -0.281007 -0.938792 + + | dipole moment | = 0.9388 a.u. = 2.3862 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.477220 -5.477220 + yy 4.906258 -8.057840 -3.151582 + zz 3.131467 -7.258821 -4.127354 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.252052 + anisotropy= 2.022729 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.49364775 H = -13.43285 eV + LUMO : 0.14908950 H = +4.05693 eV + HOMO-LUMO gap: 0.64273726 H = +17.48978 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:21.408 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:21.427 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.21207929 o 8.000 0 + 0.00000000 1.56624683 -1.17720979 h 1.000 0 + 0.00000000 -1.56624683 -1.17720979 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.05661603 + center of nuclear charge: 0.00000000 0.00000000 -0.06577853 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5736 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.9196726665200 + Maximum orbital residual is 0.3101844216575E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.132764361523 + EMP2 from traces: -76.132764361523 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.94E-01 ( 1) + 2 1 0.00 0.28E-01 ( 1) + 3 1 0.00 0.96E-02 ( 1) + 4 1 0.00 0.37E-02 ( 1) + 5 1 0.00 0.87E-03 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.79E-03 ( 1) + 2 1 0.00 0.27E-03 ( 1) + 3 1 0.00 0.82E-04 ( 1) + 4 1 0.00 0.23E-04 ( 1) + 5 1 0.00 0.52E-05 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9852 1.9727 1.9622 1.9594 | + | 6 - 10 | 0.0329 0.0298 0.0191 0.0110 0.0053 | + | 11 - 15 | 0.0047 0.0041 0.0038 0.0037 0.0013 | + | 16 | 0.0012 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -2.03 % ( 5 a ) + virtual : 1.64 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9853 1.9728 1.9628 1.9599 | + | 6 - 10 | 0.0328 0.0297 0.0190 0.0110 0.0053 | + | 11 - 15 | 0.0047 0.0041 0.0038 0.0037 0.0011 | + | 16 | 0.0011 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -2.01 % ( 5 a ) + virtual : 1.64 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.1327643615 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 3.456 4.945 8.401 in a.u. + + rotational constants + 17.42088 12.17296 7.16581 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.92101810 | -0.26323284 | -0.65778526 | + | zdiplen (relax) | -0.86990587 | -0.21212061 | -0.65778526 | + | | | | | + | xxqudlen (unrel) | -5.50232033 | -5.50232033 | 0.00000000 | + | xxqudlen (relax) | -5.52210718 | -5.52210718 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.21193478 | -8.11819302 | 4.90625824 | + | yyqudlen (relax) | -3.29978866 | -8.20604690 | 4.90625824 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.17496292 | -7.30642971 | 3.13146679 | + | zzqudlen (relax) | -4.23808405 | -7.36955084 | 3.13146679 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z -0.86990587 + + | dipole moment | = 0.86990587 a.u. = 2.21108016 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.75317082 0.00000000 -0.00000000 + y 1.58030695 -0.00000000 + z 0.17286387 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -1.75317082 a.u. + < Q(y'y') > = 1.58030695 a.u. + < Q(z'z') > = 0.17286387 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.52210718 -0.00000000 0.00000000 + y 8.20604690 0.00000000 + z 7.36955084 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.52210718 a.u. + < y'y'> = 8.20604690 a.u. + < z'z'> = 7.36955084 a.u. + + Isotropic second moment: alpha = 7.03256831 a.u. + + Anisotropy of second moment: beta = 2.37868726 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.92101810 + + | dipole moment | = 0.92101810 a.u. = 2.34099450 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.80887148 0.00000000 -0.00000000 + y 1.62670684 -0.00000000 + z 0.18216464 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -1.80887148 a.u. + < Q(y'y') > = 1.62670684 a.u. + < Q(z'z') > = 0.18216464 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.50232033 -0.00000000 0.00000000 + y 8.11819302 0.00000000 + z 7.30642971 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.50232033 a.u. + < y'y'> = 8.11819302 a.u. + < z'z'> = 7.30642971 a.u. + + Isotropic second moment: alpha = 6.97564769 a.u. + + Anisotropy of second moment: beta = 2.31911192 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.0000000D+00 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.6798728D-01 -0.6798728D-01 +dE/dz 0.1206130D+00 -0.6030650D-01 -0.6030650D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.111D-13,-.127D-12) + resulting MOMENT (mx,my,mz) = (-.189D-14,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.12061299 (atom 1 o ) + gradient norm : 0.17625488 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.10 seconds + total wall-time : 0.10 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:21.519 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.7960E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1009E-04 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/job.start new file mode 100644 index 0000000..984245b --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:20 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/mos new file mode 100644 index 0000000..dfcbfb4 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.9196726665 a.u. +# + 1 a eigenvalue=-.20573585710869D+02 nsaos=24 +0.99067864561281D+00-.31558798926424D-010.11631973474643D-010.16911150055194D-16 +-.38409061663380D-150.20054991303261D-02-.70388534075746D-16-.60720436946588D-15 +-.12639769003024D-02-.39925942377883D-040.15417044983988D-150.22523166526803D-15 +0.49938103829496D-160.13170678792506D-03-.37279382135364D-04-.16316002633930D-02 +0.96295253130683D-16-.88552987336407D-030.86734883548279D-03-.37279382135241D-04 +-.16316002633938D-020.20113714959657D-160.88552987336399D-030.86734883548251D-03 + 2 a eigenvalue=-.12602089849889D+01 nsaos=24 +0.28420134195567D+000.57384154414079D+000.36206074764562D+000.18875885535863D-15 +-.12624431798297D-14-.61516825077904D-010.18664969385951D-15-.16162201387524D-14 +-.11208972070415D-010.21395465600246D-02-.39900949260986D-160.16127460434813D-14 +-.58796215664981D-16-.28119742973396D-020.14509405306268D+000.85721010602967D-02 +-.95235858649976D-16-.23128446240695D-010.15820363901380D-010.14509405306268D+00 +0.85721010602947D-02-.19334118848572D-160.23128446240693D-010.15820363901377D-01 + 3 a eigenvalue=-.62017591043949D+00 nsaos=24 +0.13291755380574D-15-.40701365482036D-15-.11217625849566D-15-.23031730932554D-15 +0.48088051140221D+00-.59060587383462D-15-.17001264937934D-150.27776446635027D+00 +-.11542418660370D-14-.27637103502997D-160.10881745115496D-15-.24293956193476D-01 +0.34541865510919D-160.18776528278616D-150.29327436607020D+000.12204647289371D+00 +0.46580320838456D-17-.18408447384583D-010.28740065023980D-01-.29327436607020D+00 +-.12204647289370D+000.61837918509523D-16-.18408447384582D-01-.28740065023979D-01 + 4 a eigenvalue=-.55511236113422D+00 nsaos=24 +0.92373392118742D-010.19081313167777D+000.29357258454540D+00-.19878202962447D-15 +0.86345945720040D-150.52264301715996D+00-.10527057297983D-150.14175401304162D-14 +0.35715021696083D+00-.16918767604440D-01-.20396529790495D-16-.52908473094230D-15 +-.39526924291241D-150.42527815300295D-02-.21527079890976D+00-.83176538634187D-01 +0.33941867387341D-160.29665206338754D-010.32413352838877D-03-.21527079890977D+00 +-.83176538634184D-01-.66691036828402D-16-.29665206338753D-010.32413352838927D-03 + 5 a eigenvalue=-.49364775334550D+00 nsaos=24 +-.10755285551056D-15-.31311758741381D-15-.12732870313670D-140.63979531460602D+00 +0.12829383365262D-150.44755865680202D-150.49855123204296D+000.57725295355381D-16 +0.74246164771807D-15-.57462715141732D-16-.16645183389504D-01-.11839350080688D-16 +0.54036606513049D-15-.39732621489805D-160.28622937353617D-150.98141980653388D-15 +0.23537520673146D-010.23960868011930D-160.15058212923108D-15-.93675067702748D-16 +0.75937520160885D-150.23537520673146D-01-.60498481224691D-160.97252934871950D-16 + 6 a eigenvalue=0.14908950180030D+00 nsaos=24 +-.84215534195157D-01-.93629838033969D-01-.89660129824889D+00-.73552275381417D-15 +0.28252563727101D-140.25234824585198D+00-.58286708792821D-150.85322170878012D-14 +0.43198107999055D+00-.86782710670652D-020.66830221912006D-15-.61862214857682D-15 +0.73160338928666D-150.30636550985616D-020.91063411570816D-010.80247143249345D+00 +-.67220534694101D-16-.60026575523914D-020.83542837512448D-020.91063411570815D-01 +0.80247143249348D+000.38684333514283D-150.60026575523929D-020.83542837512461D-02 + 7 a eigenvalue=0.22418331601393D+00 nsaos=24 +0.11369676208443D-140.64053096618273D-150.10436385228750D-130.34763107586178D-17 +0.33357296162586D+00-.49958830958076D-140.22886699924627D-160.63526960842476D+00 +-.43005670308178D-14-.16527680665221D-150.41433842462888D-16-.64489756034093D-02 +-.10358645958469D-150.55128351065893D-15-.87021844441136D-01-.11821757244530D+01 +0.63275973991295D-160.53384486760750D-020.11360764220116D-020.87021844441131D-01 +0.11821757244530D+01-.44032181356929D-170.53384486760772D-02-.11360764220107D-02 + 8 a eigenvalue=0.68585303619773D+00 nsaos=24 +-.79259515617380D-14-.28775593019503D-130.24452662117369D-13-.16991907231494D-16 +0.25811415280960D+000.27238628019788D-130.24344794209927D-160.25539720143211D+00 +0.15473733405713D-13-.23175905639050D-14-.22173065819425D-160.85120134823227D-01 +0.28574473872568D-160.49960036108132D-15-.94174094566795D+000.90597987687801D+00 +0.15903559803207D-16-.25499998030389D-010.76031827380902D-010.94174094566810D+00 +-.90597987687811D+00-.14523799439561D-16-.25499998030405D-01-.76031827380908D-01 + 9 a eigenvalue=0.76386888844240D+00 nsaos=24 +-.10211173319482D+00-.42435322359530D+000.54416867065731D+00-.17312160103041D-15 +-.18190847156616D-130.35808806407225D+000.47662296793807D-15-.20948076037114D-13 +0.27836493597335D-010.10520460291371D-010.17203273818777D-15-.79668102316734D-14 +-.55229714799893D-15-.71151524136742D-010.86318032565623D+00-.67387427987442D+00 +0.34285913118208D-150.15718677913450D+00-.62561892975130D-010.86318032565608D+00 +-.67387427987427D+000.45594450775372D-16-.15718677913450D+00-.62561892975119D-01 + 10 a eigenvalue=0.11822103063268D+01 nsaos=24 +-.18287669893410D+00-.88669458793973D+000.73145583926877D+000.34867941867134D-15 +-.95499441902409D-14-.74077058467565D+00-.27061686225238D-150.15789680791031D-13 +0.89231354983293D+00-.14639847134462D-010.39204750557076D-15-.71194409652811D-16 +0.80231299577106D-15-.14454026755714D-010.17752624691793D+00-.69401490564248D-01 +0.22065682614425D-140.39593945298644D-020.15661046262178D+000.17752624691793D+00 +-.69401490564233D-01-.30531133177192D-14-.39593945298560D-020.15661046262179D+00 + 11 a eigenvalue=0.11893036731028D+01 nsaos=24 +-.48463837110102D-16-.58807125835614D-150.11865508575681D-14-.94923650919370D+00 +0.10731150247445D-15-.74246164771807D-150.96218986014794D+00-.33596772156274D-15 +0.24980018054066D-150.17780915628762D-16-.79299005968295D-02-.92922868724357D-17 +-.52628878106253D-150.21797884677821D-15-.10824674490095D-140.69128730517676D-15 +0.99158841449564D-01-.12143064331838D-15-.13574211199519D-15-.11379786002408D-14 +0.28232624571523D-150.99158841449564D-01-.71123662515049D-16-.23635607360184D-15 + 12 a eigenvalue=0.12937997616452D+01 nsaos=24 +0.46212716208682D-140.27520001364648D-13-.37268030376119D-13-.20728304970581D-15 +-.85590200128197D+000.54219625211535D-140.20095163160213D-150.15373565537644D+01 +0.97661155366592D-150.70560491475156D-16-.27361315239107D-160.10687963432778D-01 +0.36034946025828D-16-.13105918392616D-14-.24026867387817D+00-.60789282837382D+00 +0.86294698418243D-180.24096493587043D+00-.11868449353113D+000.24026867387819D+00 +0.60789282837383D+00-.92984837580622D-170.24096493587043D+000.11868449353113D+00 + 13 a eigenvalue=0.13689323157375D+01 nsaos=24 +0.22106591890231D+000.13972311133295D+01-.21924158997601D+01-.88037216405823D-15 +0.10357032506752D-13-.24446999563748D+000.16536251534749D-14-.20220693495729D-13 +0.65430007707338D+00-.64414709439658D-010.68174632605889D-15-.44374367408385D-15 +-.20486000049114D-15-.82013362353536D-010.44302937052218D+000.35400738176446D+00 +-.20877397033381D-140.12565702564710D+000.37309490480711D+000.44302937052217D+00 +0.35400738176445D+00-.15933435126847D-14-.12565702564710D+000.37309490480710D+00 + 14 a eigenvalue=0.15964351881522D+01 nsaos=24 +-.91387401118803D-15-.92228742004652D-140.21762973367867D-130.88817841970013D-15 +0.51223059367625D-160.82382017874139D-14-.46629367034257D-14-.16637249734397D-15 +-.23562748974193D-13-.29207322324587D-14-.10269562977783D-14-.46074675024083D-17 +0.17181593006298D+000.19760939846264D-15-.11306927616417D-13-.22896181478549D-14 +0.67623880182365D+000.79437324773668D-140.44882717334382D-14-.11534176391770D-13 +-.23868710827268D-14-.67623880182364D+00-.79185789869651D-140.42744670650241D-14 + 15 a eigenvalue=0.16233530531860D+01 nsaos=24 +0.10590266096422D+000.82520119039026D+00-.16170049889611D+01-.10824674490095D-14 +0.21081937545881D-14-.33853190914987D+000.30808688933348D-14-.25700737750470D-14 +0.12748759753752D+010.19260977690709D+000.11241008124330D-14-.79624892078720D-15 +0.27639125526040D-14-.79992873764060D-020.67853133126199D+000.16913301496529D+00 +0.71331829332166D-14-.48940576914098D+00-.30465238905098D+000.67853133126198D+00 +0.16913301496529D+00-.13961054534661D-130.48940576914097D+00-.30465238905097D+00 + 16 a eigenvalue=0.17593079343633D+01 nsaos=24 +0.10338951916822D-140.74940054162198D-14-.14988010832440D-130.17294629793898D+00 +-.17536895745397D-15-.29004576518332D-14-.60258427577003D+00-.11412753093402D-15 +0.96311847386232D-140.68174632605889D-15-.19832246509563D+00-.36962220408037D-16 +-.14114279406688D-140.31918911957973D-150.51209037010835D-140.21926904736347D-14 +0.71322824465911D+00-.27235158572836D-140.00000000000000D+000.50098813986210D-14 +0.20539125955565D-140.71322824465912D+000.25916768731093D-14-.31918911957973D-15 + 17 a eigenvalue=0.19520135305561D+01 nsaos=24 +-.24675062687359D-16-.86797469741063D-150.26035961740726D-14-.77874426773128D-16 +0.42111878696340D-01-.37096528043806D-150.11068015872246D-15-.67654626948852D+00 +-.39368461534346D-150.86760715558662D-15-.32903721277743D-16-.48917693740538D-01 +-.68384683815771D-160.10476663946074D-140.23703289739155D+000.78723753922036D-01 +-.22111335434788D-150.38197939464271D+000.68137573659924D+00-.23703289739155D+00 +-.78723753922037D-010.36128100317636D-160.38197939464271D+00-.68137573659924D+00 + 18 a eigenvalue=0.22254709538487D+01 nsaos=24 +0.35135932993203D-140.83952921166696D-140.29032235128189D-13-.12624224638274D-16 +0.57015145250358D+00-.13680442269471D-13-.83851696909962D-160.45599749163463D-01 +-.12253968530937D-13-.29506941489275D-14-.76583532740347D-160.15394537476483D+00 +-.15534428179921D-150.67474464301198D-14-.19364845353007D-01-.32456739565595D+00 +0.20710644688942D-150.64288989873541D+00-.41564932986500D+000.19364845352989D-01 +0.32456739565594D+000.18509438666058D-150.64288989873537D+000.41564932986496D+00 + 19 a eigenvalue=0.23079444655401D+01 nsaos=24 +-.10529852439644D+00-.25474187086497D+00-.85649393574102D+00-.23789018847504D-15 +0.18693207146267D-130.48249537762914D+000.37710790974353D-15-.23773551115076D-14 +0.30020943302106D+000.80036681113421D-010.23636657912082D-140.57146900099891D-14 +-.32881820098320D-14-.23360603914165D+000.29726888891517D+000.23269012076508D+00 +0.15780979497041D-14-.63550117711829D+000.53711172200470D+000.29726888891516D+00 +0.23269012076510D+00-.45768688949773D-150.63550117711833D+000.53711172200472D+00 + 20 a eigenvalue=0.32188562255888D+01 nsaos=24 +-.20469737016526D-15-.56551985316844D-15-.13045120539346D-140.28858859746350D-13 +0.28555132366190D-150.22204460492503D-14-.11418296863575D-120.17409152868212D-15 +-.15820678100908D-140.67688910032615D-140.53967496704138D-12-.76304910113844D-16 +0.10123878881105D+010.20207360090785D-140.94715901788334D-15-.74940054162198D-15 +-.28380302935023D+00-.27321894746635D-160.35201876136259D-140.53429483060086D-15 +0.27755575615629D-150.28380302935057D+000.15916087892087D-150.36498581934552D-14 + 21 a eigenvalue=0.32233820658606D+01 nsaos=24 +0.28536201179818D-150.36515929169312D-15-.55511151231258D-160.54516319400896D-01 +-.22749441490767D-15-.52041704279304D-15-.21255735817569D+000.26804632901570D-15 +-.13912482277334D-140.55080180867695D-140.10047967143037D+01-.29026603146904D-16 +-.54397458759681D-120.47578586036268D-14-.16393136847981D-15-.33306690738755D-15 +0.31575099868308D+000.24575610643729D-140.92493287334738D-15-.10191500421364D-14 +0.48572257327351D-160.31575099868278D+00-.21601101983515D-140.77607191506512D-15 + 22 a eigenvalue=0.33656259601822D+01 nsaos=24 +-.86245431680618D-02-.50032673200300D-010.38604779574603D-01-.54561624496472D-15 +0.65373256368647D-150.79789072737270D-010.16645659697716D-140.36012386674875D-15 +-.21920685377645D+000.91504807406308D+00-.69471324084675D-140.48108332692541D-15 +-.70910682780344D-140.47476061372614D+00-.49631715204077D-010.12913765712240D-01 +-.68499819856954D-150.20444856388320D+000.29833178610792D+00-.49631715204076D-01 +0.12913765712239D-01-.39575540359998D-14-.20444856388320D+000.29833178610792D+00 + 23 a eigenvalue=0.37194145696956D+01 nsaos=24 +-.19215817348447D-010.28486494701777D+00-.15651109862215D+01-.18677964713342D-15 +-.14700765945809D-140.14540478593840D+000.73798219995710D-150.44054969408278D-15 +0.89053500266678D+00-.48711065822488D+00-.10641181553936D-14-.42686048316802D-14 +0.48714365242849D-150.97496582374116D+000.79222509027490D+000.19815973249720D+00 +-.10730767078146D-14-.55363626226957D+000.37004847477009D+000.79222509027489D+00 +0.19815973249722D+00-.88097080385614D-150.55363626226957D+000.37004847477009D+00 + 24 a eigenvalue=0.40784471757852D+01 nsaos=24 +0.37735926676413D-15-.33044710734891D-150.52901002743751D-14-.52381111242937D-18 +0.18558806788579D+00-.36174201968933D-15-.26167626466045D-170.84862719912322D+00 +-.36069793556843D-140.16573923925035D-14-.42047448913976D-17-.12368016575117D+01 +-.68846813006149D-16-.29568288910075D-14-.63717127847885D+00-.22671302298023D+00 +0.30176714114006D-160.46904407516950D+00-.48668238704785D+000.63717127847885D+00 +0.22671302298022D+00-.12528127780121D-160.46904407516950D+000.48668238704785D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_2/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/time.stat new file mode 100644 index 0000000..5140528 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_2/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.076s +user 0m0.053s +sys 0m0.020s + +gradient + ricc2 ended normally + +real 0m0.098s +user 0m0.070s +sys 0m0.024s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.011s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.060s +user 0m0.041s +sys 0m0.017s + +gradient + ricc2 ended normally + +real 0m0.095s +user 0m0.072s +sys 0m0.022s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.012s +sys 0m0.002s + +scf_energy + ridft ended normally + +real 0m0.061s +user 0m0.046s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.097s +user 0m0.057s +sys 0m0.037s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.051s +user 0m0.030s +sys 0m0.019s + +gradient + ricc2 ended normally + +real 0m0.099s +user 0m0.070s +sys 0m0.026s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.039s +user 0m0.025s +sys 0m0.013s + +gradient + ricc2 ended normally + +real 0m0.101s +user 0m0.066s +sys 0m0.032s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/control new file mode 100644 index 0000000..537129d --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.46193924E-06 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000000 y -0.00000000000001 z -0.85576922069807 a.u. + | dipole | = 2.1751648352 debye +$last MP2 energy change= -.38416723E-06 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.23558032924340E-05 +$subenergy Etot E1 Ej Ex En +-75.93914232550 -121.4607311988 0.000000000000 0.000000000000 8.333281167876 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/coord new file mode 100644 index 0000000..57982f1 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.18693013557640 o + 0.00000000000000 1.51596632290063 -1.11629272015399 h + 0.00000000000000 -1.51596632290063 -1.11629272015399 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.99914 + 2 f 1.0000000000000 stre 1 3 val= 1.99914 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.99914 + 2 k 1.0000000000000 stre 1 3 val= 1.99914 + 3 k 1.0000000000000 bend 3 2 1 val= 98.63102 + 4 f 1.0000000000000 stre 1 2 val= 1.99914 + 5 f 1.0000000000000 stre 1 3 val= 1.99914 + 3 non zero eigenvalues of BmBt + 1 0.683947886 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/energy new file mode 100644 index 0000000..725b340 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.93922274660 75.4756045 -151.414827 -.2081926092698 + 2 -75.93937595285 75.4810481 -151.420424 -.2085485269131 + 3 -75.93912271523 75.4871830 -151.426306 -.2089937701846 + 4 -75.93914278744 75.4869356 -151.426078 -.2089741891856 + 5 -75.93914232550 75.4869342 -151.426077 -.2089745733528 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/gradient new file mode 100644 index 0000000..615c957 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.1474153559 |dE/dxyz| = 0.129314 + 0.00000000000000 0.00000000000000 0.13754252779823 o + 0.00000000000000 1.57662773396298 -1.09159891626491 h + 0.00000000000000 -1.57662773396298 -1.09159891626491 h + -.11666026844911D-12 0.00000000000000D+00 0.77933768282358D-01 + 0.58808829739200D-13 0.61691368740997D-01 -.38966884141153D-01 + 0.57851438709910D-13 -.61691368741002D-01 -.38966884141153D-01 + cycle = 2 MP2 energy = -76.1479244798 |dE/dxyz| = 0.132013 + 0.00000000000000 0.00000000000000 0.16152562440795 o + 0.00000000000000 1.54790987544196 -1.10359046456977 h + 0.00000000000000 -1.54790987544196 -1.10359046456977 h + 0.48576089791255D-13 0.00000000000000D+00 0.84635827235524D-01 + -.24427061951985D-13 0.57803912263523D-01 -.42317913617759D-01 + -.24149027839270D-13 -.57803912263517D-01 -.42317913617757D-01 + cycle = 3 MP2 energy = -76.1481164854 |dE/dxyz| = 0.135302 + 0.00000000000000 0.00000000000000 0.18801164568623 o + 0.00000000000000 1.51457020692095 -1.11683347520891 h + 0.00000000000000 -1.51457020692095 -1.11683347520891 h + -.21223550406317D-13 0.00000000000000D+00 0.91909321433383D-01 + 0.11455161286285D-13 0.53083043111366D-01 -.45954660716645D-01 + 0.00000000000000D+00 -.53083043111363D-01 -.45954660716653D-01 + cycle = 4 MP2 energy = -76.1481169766 |dE/dxyz| = 0.135157 + 0.00000000000000 0.00000000000000 0.18690410826784 o + 0.00000000000000 1.51599988329298 -1.11627970649971 h + 0.00000000000000 -1.51599988329298 -1.11627970649971 h + 0.00000000000000D+00 0.14792758726669D-13 0.91607016439575D-01 + 0.00000000000000D+00 0.53289646763631D-01 -.45803508219802D-01 + 0.00000000000000D+00 -.53289646763649D-01 -.45803508219819D-01 + cycle = 5 MP2 energy = -76.1481168989 |dE/dxyz| = 0.135162 + 0.00000000000000 0.00000000000000 0.18693013557640 o + 0.00000000000000 1.51596632290063 -1.11629272015399 h + 0.00000000000000 -1.51596632290063 -1.11629272015399 h + 0.00000000000000D+00 0.00000000000000D+00 0.91615826711872D-01 + 0.00000000000000D+00 0.53284787430163D-01 -.45807913355994D-01 + 0.00000000000000D+00 -.53284787430160D-01 -.45807913356001D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/hessapprox new file mode 100644 index 0000000..169f187 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.157111056958D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/job.last new file mode 100644 index 0000000..0ebd1ee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/job.last @@ -0,0 +1,1103 @@ + +OPTIMIZATION CYCLE 4 +Thu 16 Dec 15:02:22 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:22.549 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.18690411 o 8.000 0 + 0.00000000 1.51599988 -1.11627971 h 1.000 0 + 0.00000000 -1.51599988 -1.11627971 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.04107614 + center of nuclear charge: 0.00000000 0.00000000 -0.07373265 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of 7.026910986378286E-002 + and value of 1.99913573856715 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of 7.026910986380482E-002 + and value of 1.99913573856715 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.18690410826784 + 2 h 0.00000000000000 1.51599988329298 -1.11627970649971 + 3 h 0.00000000000000 -1.51599988329298 -1.11627970649971 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000000 0.00000000000001 0.09160701643958 + 2 h 0.00000000000000 0.05328964676363 -0.04580350821980 + 3 h 0.00000000000000 -0.05328964676365 -0.04580350821982 + ************************************************************************* + + norm of actual CARTESIAN gradient: 1.35157E-01 + norm of actual INTERNAL gradient: 8.09204E-06 + + ENERGY = -76.1481169766 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 896834924389690. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000052 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 5.150523E-05 + Iteration 2 residual norm 9.374969E-10 + Transformation converged + Residual norm: 9.374969E-10 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000005 0.0000010 + RMS of displacement yes 0.0000297 0.0005000 + RMS of gradient yes 0.0000047 0.0005000 + MAX displacement yes 0.0000515 0.0010000 + MAX gradient yes 0.0000081 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:22.556 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:22.577 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.18693014 o 8.000 0 + 0.00000000 1.51596632 -1.11629272 h 1.000 0 + 0.00000000 -1.51596632 -1.11629272 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.04109780 + center of nuclear charge: 0.00000000 0.00000000 -0.07371444 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 8.33328116788 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.939142325397 -121.46073559 37.188312097 0.000D+00 0.133D-09 + exK = -8.85902900523 Coul = 46.0473411019 + current damping = 0.300 + + max. resid. norm for Fia-block= 6.502D-06 for orbital 4a + max. resid. fock norm = 4.410D-05 for orbital 23a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.939142325485 -121.46072799 37.188304501 0.724D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.83022E-05 + max. resid. norm for Fia-block= 2.939D-06 for orbital 4a + max. resid. fock norm = 1.009D-05 for orbital 23a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.939142325501 -121.46073120 37.188307705 0.308D-06 0.655D-10 + current damping = 0.350 + + Norm of current diis error: 0.27107E-05 + max. resid. norm for Fia-block= 9.005D-07 for orbital 4a + max. resid. fock norm = 2.356D-06 for orbital 23a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.93914232550 | + ------------------------------------------ + : kinetic energy = 75.48693424536 : + : potential energy = -151.42607657086 : + : virial theorem = 1.99404512526 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.56492 -1.27745 -0.64405 -0.56112 -0.49452 + eV -559.6045 -34.7614 -17.5256 -15.2689 -13.4567 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.15855 0.23639 0.71343 0.79733 1.18525 + eV 4.3144 6.4325 19.4137 21.6968 32.2525 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 0.000000 0.000000 + z -0.737144 -0.175290 -0.912434 + + | dipole moment | = 0.9124 a.u. = 2.3192 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.397517 -5.397517 + yy 4.596308 -7.740267 -3.143959 + zz 2.771762 -6.935728 -4.163967 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.235147 + anisotropy= 1.954556 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.49452071 H = -13.45660 eV + LUMO : 0.15855186 H = +4.31442 eV + HOMO-LUMO gap: 0.65307257 H = +17.77102 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:22.607 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:22.625 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.18693014 o 8.000 0 + 0.00000000 1.51596632 -1.11629272 h 1.000 0 + 0.00000000 -1.51596632 -1.11629272 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.04109780 + center of nuclear charge: 0.00000000 0.00000000 -0.07371444 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5649 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.9391423255000 + Maximum orbital residual is 0.2355803292434E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.148116898853 + EMP2 from traces: -76.148116898853 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.86E-01 ( 1) + 2 1 0.00 0.24E-01 ( 1) + 3 1 0.00 0.75E-02 ( 1) + 4 1 0.00 0.26E-02 ( 1) + -------------------------------------------- + converged in 4 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.27E-02 ( 1) + 2 1 0.00 0.96E-03 ( 1) + 3 1 0.00 0.37E-03 ( 1) + 4 1 0.00 0.70E-04 ( 1) + 5 1 0.00 0.11E-04 ( 1) + 6 1 0.00 0.20E-05 ( 1) + -------------------------------------------- + converged in 6 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9856 1.9731 1.9653 1.9628 | + | 6 - 10 | 0.0293 0.0265 0.0186 0.0109 0.0054 | + | 11 - 15 | 0.0048 0.0043 0.0039 0.0038 0.0011 | + | 16 | 0.0011 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.86 % ( 5 a ) + virtual : 1.47 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9857 1.9732 1.9658 1.9631 | + | 6 - 10 | 0.0293 0.0264 0.0185 0.0109 0.0054 | + | 11 - 15 | 0.0048 0.0043 0.0039 0.0038 0.0011 | + | 16 | 0.0010 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.84 % ( 5 a ) + virtual : 1.46 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.1481168989 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 3.041 4.633 7.674 in a.u. + + rotational constants + 19.79785 12.99384 7.84498 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.89805602 | -0.16091166 | -0.73714436 | + | zdiplen (relax) | -0.85576922 | -0.11862487 | -0.73714436 | + | | | | | + | xxqudlen (unrel) | -5.42235917 | -5.42235917 | 0.00000000 | + | xxqudlen (relax) | -5.44044914 | -5.44044914 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xyqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.19836666 | -7.79467445 | 4.59630778 | + | yyqudlen (relax) | -3.27713265 | -7.87344043 | 4.59630778 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.20687869 | -6.97864057 | 2.77176188 | + | zzqudlen (relax) | -4.26208427 | -7.03384615 | 2.77176188 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z -0.85576922 + + | dipole moment | = 0.85576922 a.u. = 2.17514838 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.67084068 -0.00000000 0.00000000 + y 1.57413405 0.00000000 + z 0.09670663 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.67084068 a.u. + < Q(y'y') > = 1.57413405 a.u. + < Q(z'z') > = 0.09670663 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.44044914 0.00000000 -0.00000000 + y 7.87344043 -0.00000000 + z 7.03384615 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.44044914 a.u. + < y'y'> = 7.87344043 a.u. + < z'z'> = 7.03384615 a.u. + + Isotropic second moment: alpha = 6.78257857 a.u. + + Anisotropy of second moment: beta = 2.14047649 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z -0.89805602 + + | dipole moment | = 0.89805602 a.u. = 2.28263070 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.71973649 -0.00000000 0.00000000 + y 1.61625227 0.00000000 + z 0.10348422 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -1.71973649 a.u. + < Q(y'y') > = 1.61625227 a.u. + < Q(z'z') > = 0.10348422 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.42235917 0.00000000 -0.00000000 + y 7.79467445 -0.00000000 + z 6.97864057 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.42235917 a.u. + < y'y'> = 7.79467445 a.u. + < z'z'> = 6.97864057 a.u. + + Isotropic second moment: alpha = 6.73189139 a.u. + + Anisotropy of second moment: beta = 2.08755873 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.0000000D+00 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.5328479D-01 -0.5328479D-01 +dE/dz 0.9161583D-01 -0.4580791D-01 -0.4580791D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.355D-14,-.123D-12) + resulting MOMENT (mx,my,mz) = (0.144D-13,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.91615827E-01 (atom 1 o ) + gradient norm : 0.13516185 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.10 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:22.715 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.4912E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.8092E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/job.start new file mode 100644 index 0000000..e76846f --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:21 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/mos new file mode 100644 index 0000000..38c741b --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.9391423255 a.u. +# + 1 a eigenvalue=-.20564922708952D+02 nsaos=24 +0.99058341676060D+00-.31941225551916D-010.11241969140354D-01-.19636601007020D-16 +-.10263723874167D-150.22214152336735D-020.60974461058524D-160.24239521223760D-15 +-.91214897537053D-03-.94534407965696D-040.33868362661094D-16-.34605635532986D-15 +0.84578361274562D-160.34068589869465D-030.44386513679953D-03-.16557921848719D-02 +-.37765719377570D-16-.12133867953259D-020.11002205630410D-020.44386513679997D-03 +-.16557921848719D-02-.18441066680292D-160.12133867953262D-020.11002205630412D-02 + 2 a eigenvalue=-.12774472281694D+01 nsaos=24 +0.28196384781787D+000.56676852359859D+000.34028501222850D+00-.89744107133015D-15 +0.19247841168135D-14-.69778766723964D-01-.40026444805980D-150.21325511343796D-14 +-.65627527923222D-020.20956746800811D-02-.17374868397454D-150.19182670453173D-15 +-.18908086839939D-15-.29292661118498D-020.16063250335226D+000.76483623695908D-02 +0.10235437594097D-15-.26087072181901D-010.16720196073520D-010.16063250335226D+00 +0.76483623695999D-020.99883477385102D-160.26087072181901D-010.16720196073519D-01 + 3 a eigenvalue=-.64404807799672D+00 nsaos=24 +0.38292676937296D-150.20134176407193D-14-.29286062494350D-14-.46796325549199D-16 +0.48388513456674D+00-.20039410395434D-140.82436395864172D-160.26316706924660D+00 +-.35024558269684D-150.10408129087118D-16-.69717503357695D-17-.24622945528274D-01 +0.38890291991387D-15-.11521808012742D-150.30361359185710D+000.11008947582121D+00 +0.81807853630611D-16-.19456998913195D-010.29716295024981D-01-.30361359185710D+00 +-.11008947582121D+00-.11028920102675D-15-.19456998913194D-01-.29716295024981D-01 + 4 a eigenvalue=-.56111915075316D+00 nsaos=24 +0.94673663138526D-010.19533423942492D+000.30985743439805D+000.16850640155647D-13 +0.11996184824611D-140.53014346765721D+000.12288070403179D-130.97681994915219D-15 +0.35612085464723D+00-.17314978758893D-010.71068256031765D-170.21948833815867D-15 +0.13371506793352D-150.39331707887937D-02-.21323384877970D+00-.72952872322869D-01 +0.38629826655497D-150.30606588307563D-010.19839977908505D-02-.21323384877970D+00 +-.72952872322863D-010.62254865936581D-15-.30606588307563D-010.19839977908507D-02 + 5 a eigenvalue=-.49452071459832D+00 nsaos=24 +-.23895815881581D-14-.65624589096203D-14-.32205141331509D-140.63723079995579D+00 +-.72039622768386D-17-.13017364963730D-130.49861133142311D+000.12280846152109D-16 +-.10658141036402D-130.26725583551768D-15-.17358757725547D-010.33171596924602D-17 +-.51347814888913D-150.28460307027744D-170.63091892821276D-14-.71069452406425D-15 +0.25394281444165D-01-.98730160331961D-150.38597597340484D-160.62467392369925D-14 +-.68456525170735D-150.25394281444165D-010.80781193366464D-150.16268453598145D-15 + 6 a eigenvalue=0.15855185898849D+00 nsaos=24 +-.85231318085526D-01-.90684296932228D-01-.96609401609398D+000.14710455076283D-14 +-.24326666257633D-130.23115340798970D+00-.88817841970013D-15-.58758653700228D-13 +0.41598078522391D+00-.89297080039245D-020.40523140398818D-140.20453366897137D-14 +-.62450045135165D-150.51402603707115D-020.81662337163152D-010.83553351774888D+00 +0.17347234759768D-14-.94589510843488D-020.10057266834612D-010.81662337163151D-01 +0.83553351774864D+000.12767564783189D-140.94589510843444D-020.10057266834607D-01 + 7 a eigenvalue=0.23638818359570D+00 nsaos=24 +-.11334683192032D-13-.27844913874642D-13-.51625370645070D-13-.23325283358079D-16 +0.31704815364503D+000.21815882433884D-130.30477401050173D-160.64526856098664D+00 +0.24480417692985D-130.16653345369377D-14-.54405993797204D-16-.10338448589616D-01 +0.99594017539714D-16-.44964032497319D-14-.64200884850466D-01-.12683405675334D+01 +-.17957109080761D-150.83442390376215D-02-.30120386187424D-020.64200884850473D-01 +0.12683405675335D+010.14466293334941D-150.83442390376102D-020.30120386187355D-02 + 8 a eigenvalue=0.71343379441355D+00 nsaos=24 +0.37903765140828D-140.18933479526121D-13-.22037796224641D-13-.62009309203952D-16 +0.26655583238164D+00-.29440913135447D-140.37065930781662D-160.33365685583404D+00 +0.11835260271017D-14-.79349705262142D-160.23664575680185D-150.93343780761101D-01 +0.16441735624408D-150.92591077636547D-15-.94990755695699D+000.83790365853998D+00 +0.61843510298120D-16-.34567823004093D-010.89694372256586D-010.94990755695698D+00 +-.83790365853997D+000.50060061807011D-17-.34567823004086D-01-.89694372256581D-01 + 9 a eigenvalue=0.79733463716971D+00 nsaos=24 +-.10848053352730D+00-.43626996640310D+000.52121509659321D+00-.30010716134399D-15 +-.16647100354276D-140.35748047569981D+00-.14181364416110D-140.65658811874250D-14 +0.35181826210787D-010.90539468444621D-020.20990154059319D-150.53518008756422D-15 +-.72858385991026D-16-.82135576842252D-010.85130314171131D+00-.64335591249010D+00 +0.25153490401664D-160.18425693912111D+00-.64707561595310D-010.85130314171133D+00 +-.64335591249013D+000.32092384305571D-16-.18425693912111D+00-.64707561595308D-01 + 10 a eigenvalue=0.11852487663976D+01 nsaos=24 +-.16898741903611D+00-.79749368222020D+000.54413924710458D+000.24545643295681D-12 +0.71272585799659D-15-.76199745503911D+00-.25035529205297D-120.10214398371426D-14 +0.98051924660114D+00-.11932563232164D-010.73552275381417D-150.40709733254905D-16 +-.12316536679435D-15-.12350496030636D-010.23614451174728D+00-.47189032990312D-01 +-.19012569296706D-13-.16902530699486D-010.15568229959024D+000.23614451174729D+00 +-.47189032990321D-01-.16847634398687D-130.16902530699485D-010.15568229959024D+00 + 11 a eigenvalue=0.11952557456351D+01 nsaos=24 +-.43604009292153D-13-.20594637106797D-120.14269141423995D-12-.95876273003017D+00 +0.33184937303841D-15-.19434454046063D-120.98188087086227D+00-.65231511012614D-15 +0.24985569169189D-12-.28579569266718D-14-.36175596502882D-02-.70311274506929D-17 +0.36602665343111D-15-.32083710688191D-140.59618976422371D-13-.12111839309270D-13 +0.70504212291762D-01-.41616016188684D-140.39329650647346D-130.59202642788136D-13 +-.12670420268535D-130.70504212291761D-010.40453751459779D-140.39274139496115D-13 + 12 a eigenvalue=0.12853518801279D+01 nsaos=24 +-.11289864102109D-13-.73474587843975D-130.12437194457705D-12-.38637945814897D-15 +-.82964303167889D+000.94173333621504D-140.33711752486567D-150.15983016730835D+01 +-.38486811416966D-130.27534133349751D-140.14668685265308D-15-.83790194350801D-02 +-.65016469588028D-160.32334045115777D-14-.26978367913247D+00-.66806347646991D+00 +0.33005665926749D-150.24547022399481D+00-.14167491871445D+000.26978367913241D+00 +0.66806347646987D+00-.76352368573976D-160.24547022399481D+000.14167491871442D+00 + 13 a eigenvalue=0.13592210004024D+01 nsaos=24 +0.22703221095320D+000.14443644979487D+01-.23881324641330D+01-.67003694259604D-15 +-.42347696636440D-13-.19740225836641D+000.17879035925372D-140.81561180507693D-13 +0.66404079099837D+00-.58209466387452D-01-.27451999007333D-15-.10926175101896D-14 +0.35819329273490D-16-.71917212947039D-010.48480580760605D+000.39676073828161D+00 +-.82852019515911D-150.87015853959273D-010.36462499918540D+000.48480580760606D+00 +0.39676073828170D+000.80663286380206D-15-.87015853959249D-010.36462499918542D+00 + 14 a eigenvalue=0.15973060485745D+01 nsaos=24 +-.46143644460983D-15-.35804692544161D-140.79380946260699D-14-.65656234247112D-15 +-.66007436999267D-160.28449465006020D-150.89302463400455D-14-.25805937340262D-15 +-.49404924595819D-14-.97144514654701D-150.32335313354843D-14-.91660613973277D-16 +0.17271873565240D+000.83266726846887D-16-.30669911055270D-14-.85348395018059D-15 +0.67337342838806D+000.26853519408121D-140.24901955497647D-14-.28727020762176D-14 +-.76327832942980D-15-.67337342838809D+00-.32474023470286D-140.25760643618256D-14 + 15 a eigenvalue=0.16201625727399D+01 nsaos=24 +0.98708657791194D-010.79200650328281D+00-.16835428007905D+010.11609094761889D-15 +-.37793664539785D-14-.24843441756082D+000.13202397616992D-140.30811690730432D-14 +0.12650589164546D+010.19013565089703D+000.83849485514598D-150.11130300908882D-15 +0.88018920494162D-15-.93828964034899D-020.71926217200734D+000.17844667397922D+00 +0.17699464940554D-14-.49040698878854D+00-.33430626954888D+000.71926217200733D+00 +0.17844667397923D+00-.58026906847239D-140.49040698878854D+00-.33430626954889D+00 + 16 a eigenvalue=0.17674533022391D+01 nsaos=24 +0.27842311789428D-150.20261570199409D-14-.40939474033053D-140.11532143788747D+00 +0.18221719899311D-15-.22551405187698D-15-.59299735973243D+00-.43313979893689D-15 +0.32404634531247D-140.79450335199738D-15-.20066593005969D+000.11298404711769D-16 +0.34763858458575D-14-.27365262833534D-150.20261570199409D-140.39725167599869D-15 +0.72053616651067D+00-.11327744298129D-14-.49222778630842D-150.19602375278538D-14 +0.30704605524789D-150.72053616651065D+000.16341095143702D-14-.10731433103262D-14 + 17 a eigenvalue=0.19892137184577D+01 nsaos=24 +-.41188684114463D-15-.38512295076029D-140.10586028069328D-13-.11101199510574D-15 +0.20900574067614D-010.21654806101332D-150.36683764546238D-15-.70347171794386D+00 +-.47634314471701D-14-.91231419922079D-150.15288354457531D-15-.37105283911455D-01 +0.40184833823839D-16-.10611872986210D-140.26815123950631D+000.74137538360712D-01 +-.19505030375122D-150.40920542799744D+000.67902214889025D+00-.26815123950631D+00 +-.74137538360717D-01-.56555177275195D-150.40920542799744D+00-.67902214889025D+00 + 18 a eigenvalue=0.23246733123936D+01 nsaos=24 +-.31574681051037D-14-.89893169616246D-14-.30006752307256D-130.29976580198525D-16 +0.63863730931663D+000.15161567462685D-130.65105598789784D-160.53388389588078D-01 +0.10819488109745D-130.33092491433243D-14-.98469520437665D-160.14868925381119D+00 +0.14768485972586D-15-.67087435160343D-14-.77335600802398D-01-.31474234515271D+00 +0.39053403640601D-160.65302642138956D+00-.45193884616665D+000.77335600802421D-01 +0.31474234515272D+00-.33735585514706D-150.65302642138960D+000.45193884616668D+00 + 19 a eigenvalue=0.23976286580161D+01 nsaos=24 +-.12635929411704D+00-.43175940521440D+00-.76953717774239D+00-.74940054162198D-15 +-.18899427903098D-130.54213747617729D+000.69388939039072D-15-.16051483891862D-14 +0.25070814366467D+000.74596874154963D-01-.12212453270877D-14-.46383739821088D-14 +-.62450045135165D-16-.23985255241754D+000.32797688971282D+000.21455488040957D+00 +-.68001160258291D-15-.65299677805510D+000.53117632774437D+000.32797688971281D+00 +0.21455488040955D+00-.97144514654701D-150.65299677805507D+000.53117632774434D+00 + 20 a eigenvalue=0.32610955687786D+01 nsaos=24 +0.98681032421020D-160.63615562470587D-160.49939707317398D-150.45271160969431D-01 +0.70483040909129D-16-.86664345404913D-15-.24045843750240D+000.20966818301623D-15 +-.26888213877641D-15-.48951728087721D-150.10123919090058D+01-.21564575408200D-16 +-.33578695379788D-12-.74918370118748D-150.37834590061597D-15-.25169734376010D-14 +0.34654039680075D+00-.13914108580593D-140.11483327309880D-140.11799643293703D-14 +-.26809249231133D-140.34654039680054D+000.13526235253386D-140.14428562511437D-14 + 21 a eigenvalue=0.32659004759104D+01 nsaos=24 +-.15838838487298D-150.22670667426672D-15-.35529305192350D-140.15622047305807D-13 +-.51332229482684D-150.13438143826872D-14-.78854824359792D-130.54894850058836D-15 +0.10469056177520D-140.52909066017293D-160.33285598792888D-12-.52567797766333D-15 +0.10227616034652D+010.23006770100142D-140.13401823054093D-140.47611044338806D-15 +-.31379364134203D+00-.73248698773121D-150.31702071523476D-150.21047616774461D-14 +0.11591036019453D-140.31379364134225D+000.12409778066269D-140.10586150012148D-14 + 22 a eigenvalue=0.34354674547243D+01 nsaos=24 +-.98938471526381D-02-.76504567479485D-010.12098636186533D+000.75765513577953D-16 +-.32825576024714D-150.72242861126024D-010.74452699280171D-160.24963755021479D-15 +-.28908483798968D+000.96035269152657D+000.57733230161854D-15-.21179982613129D-14 +-.78613352111854D-150.42156131250326D+00-.86682325256279D-010.10093591398842D-02 +0.23927333712365D-150.23598193678812D+000.31945644695844D+00-.86682325256277D-01 +0.10093591398832D-02-.35622190610044D-15-.23598193678812D+000.31945644695843D+00 + 23 a eigenvalue=0.37674108963297D+01 nsaos=24 +-.37176323869235D-010.17331141970166D+00-.16839887798135D+01-.29394056859759D-15 +0.10877326058097D-140.22337364867244D+00-.46060191428406D-150.30166976772508D-14 +0.92063979683709D+00-.42704650900511D+00-.27228654876323D-150.86444032135332D-15 +-.20121663987630D-140.10242744125394D+010.90771406943331D+000.20800389490887D+00 +0.13523255909840D-14-.57760515595045D+000.39528409594358D+000.90771406943331D+00 +0.20800389490889D+00-.22832962463971D-150.57760515595045D+000.39528409594358D+00 + 24 a eigenvalue=0.41412056503809D+01 nsaos=24 +-.81890550804480D-170.16071106999661D-14-.41554368942130D-140.11634164176316D-16 +0.27412460016884D+000.18611189896746D-15-.15407301921527D-170.92177389021416D+00 +0.21635720723207D-14-.17687884134001D-14-.41991062420049D-16-.12763016797179D+01 +-.42034003931005D-150.36740316597560D-15-.75999074675430D+00-.23488719730007D+00 +0.82072398133278D-160.51158991914951D+00-.50145520080833D+000.75999074675430D+00 +0.23488719730007D+00-.10939064066455D-150.51158991914951D+000.50145520080833D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_3/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/time.stat new file mode 100644 index 0000000..da1e35a --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_3/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.084s +user 0m0.059s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.097s +user 0m0.066s +sys 0m0.029s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.009s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.059s +user 0m0.034s +sys 0m0.023s + +gradient + ricc2 ended normally + +real 0m0.095s +user 0m0.066s +sys 0m0.026s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.059s +user 0m0.043s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.099s +user 0m0.071s +sys 0m0.025s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.048s +user 0m0.033s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.095s +user 0m0.063s +sys 0m0.030s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.010s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.039s +user 0m0.027s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.099s +user 0m0.068s +sys 0m0.027s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/control new file mode 100644 index 0000000..de574d1 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.21230237E-06 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000002 z -0.83734347176641 a.u. + | dipole | = 2.1283308989 debye +$last MP2 energy change= -.17529487E-06 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.11128957352062E-05 +$subenergy Etot E1 Ej Ex En +-75.95365063830 -122.2173137736 0.000000000000 0.000000000000 8.741810048584 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/coord new file mode 100644 index 0000000..8075156 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 0.00000000000000 0.16183824309039 o + 0.00000000000000 1.46492665346380 -1.05540428024171 h + 0.00000000000000 -1.46492665346380 -1.05540428024171 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.90465 + 2 f 1.0000000000000 stre 1 3 val= 1.90465 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.90465 + 2 k 1.0000000000000 stre 1 3 val= 1.90465 + 3 k 1.0000000000000 bend 3 2 1 val= 100.55200 + 4 f 1.0000000000000 stre 1 2 val= 1.90465 + 5 f 1.0000000000000 stre 1 3 val= 1.90465 + 3 non zero eigenvalues of BmBt + 1 0.731194154 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/energy new file mode 100644 index 0000000..397dafb --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.95379103468 75.6093034 -151.563094 -.2045777503508 + 2 -75.95380875171 75.6129905 -151.566799 -.2047804579534 + 3 -75.95364236569 75.6172623 -151.570905 -.2050338016091 + 4 -75.95365085060 75.6171354 -151.570786 -.2050254755049 + 5 -75.95365063830 75.6171333 -151.570784 -.2050256507998 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/gradient new file mode 100644 index 0000000..5a3bc63 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.1583687850 |dE/dxyz| = 0.072866 + 0.00000000000000 0.00000000000000 0.13104177592282 o + 0.00000000000000 1.50211066740576 -1.04000604665792 h + 0.00000000000000 -1.50211066740576 -1.04000604665792 h + -.11806250346695D-13 0.00000000000000D+00 0.42813751827000D-01 + 0.00000000000000D+00 0.35776866600958D-01 -.21406875908603D-01 + 0.00000000000000D+00 -.35776866600968D-01 -.21406875908603D-01 + cycle = 2 MP2 energy = -76.1585892097 |dE/dxyz| = 0.073979 + 0.00000000000000 0.00000000000000 0.14565350017548 o + 0.00000000000000 1.48476361517073 -1.04731190878425 h + 0.00000000000000 -1.48476361517073 -1.04731190878425 h + 0.00000000000000D+00 0.00000000000000D+00 0.46542164140611D-01 + 0.00000000000000D+00 0.33344186538317D-01 -.23271082065353D-01 + 0.00000000000000D+00 -.33344186538309D-01 -.23271082065348D-01 + cycle = 3 MP2 energy = -76.1586761673 |dE/dxyz| = 0.075570 + 0.00000000000000 0.00000000000000 0.16235518085515 o + 0.00000000000000 1.46428200226872 -1.05566274912409 h + 0.00000000000000 -1.46428200226872 -1.05566274912409 h + 0.12415629757952D-13 0.00000000000000D+00 0.50765880099228D-01 + 0.00000000000000D+00 0.30373171704074D-01 -.25382940044578D-01 + 0.00000000000000D+00 -.30373171704066D-01 -.25382940044571D-01 + cycle = 4 MP2 energy = -76.1586763261 |dE/dxyz| = 0.075512 + 0.00000000000000 0.00000000000000 0.16182450777328 o + 0.00000000000000 1.46494377247825 -1.05539741258315 h + 0.00000000000000 -1.46494377247825 -1.05539741258315 h + -.63956525309721D-13 0.00000000000000D+00 0.50629915582883D-01 + 0.31590932631814D-13 0.30470678517895D-01 -.25314957786424D-01 + 0.32365592677907D-13 -.30470678517904D-01 -.25314957786434D-01 + cycle = 5 MP2 energy = -76.1586762891 |dE/dxyz| = 0.075515 + 0.00000000000000 0.00000000000000 0.16183824309039 o + 0.00000000000000 1.46492665346380 -1.05540428024171 h + 0.00000000000000 -1.46492665346380 -1.05540428024171 h + 0.00000000000000D+00 0.00000000000000D+00 0.50635534528154D-01 + 0.00000000000000D+00 0.30468043267095D-01 -.25317767259019D-01 + 0.00000000000000D+00 -.30468043267106D-01 -.25317767259014D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/hessapprox new file mode 100644 index 0000000..a892688 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.163113410480D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/job.last new file mode 100644 index 0000000..7ae4349 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/job.last @@ -0,0 +1,1110 @@ + +OPTIMIZATION CYCLE 4 +Thu 16 Dec 15:02:23 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:23.744 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.16182451 o 8.000 0 + 0.00000000 1.46494377 -1.05539741 h 1.000 0 + 0.00000000 -1.46494377 -1.05539741 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.02561579 + center of nuclear charge: 0.00000000 0.00000000 -0.08161988 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of 3.961450910255170E-002 + and value of 1.90464943228905 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of 3.961450910255777E-002 + and value of 1.90464943228905 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.16182450777328 + 2 h 0.00000000000000 1.46494377247825 -1.05539741258315 + 3 h 0.00000000000000 -1.46494377247825 -1.05539741258315 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o -0.00000000000006 0.00000000000000 0.05062991558288 + 2 h 0.00000000000003 0.03047067851789 -0.02531495778642 + 3 h 0.00000000000003 -0.03047067851790 -0.02531495778643 + ************************************************************************* + + norm of actual CARTESIAN gradient: 7.55116E-02 + norm of actual INTERNAL gradient: 4.58806E-06 + + ENERGY = -76.1586763261 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 368550937948497. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000028 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 2.812801E-05 + Iteration 2 residual norm 2.663901E-10 + Transformation converged + Residual norm: 2.663901E-10 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000002 0.0000010 + RMS of displacement yes 0.0000162 0.0005000 + RMS of gradient yes 0.0000026 0.0005000 + MAX displacement yes 0.0000281 0.0010000 + MAX gradient yes 0.0000046 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:23.751 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:23.770 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.16183824 o 8.000 0 + 0.00000000 1.46492665 -1.05540428 h 1.000 0 + 0.00000000 -1.46492665 -1.05540428 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.02562722 + center of nuclear charge: 0.00000000 0.00000000 -0.08161026 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 8.74181004858 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.953650638277 -122.21731284 37.521852153 0.000D+00 0.133D-09 + exK = -8.90704187142 Coul = 46.4288940240 + current damping = 0.300 + + max. resid. norm for Fia-block= 2.743D-06 for orbital 4a + max. resid. fock norm = 2.092D-05 for orbital 23a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.953650638294 -122.21731357 37.521852881 0.280D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.41651E-05 + max. resid. norm for Fia-block= 1.307D-06 for orbital 4a + max. resid. fock norm = 4.814D-06 for orbital 23a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.953650638298 -122.21731377 37.521853087 0.129D-06 0.649D-10 + current damping = 0.150 + + Norm of current diis error: 0.15288E-05 + max. resid. norm for Fia-block= 5.516D-07 for orbital 4a + max. resid. fock norm = 1.113D-06 for orbital 23a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.95365063830 | + ------------------------------------------ + : kinetic energy = 75.61713330771 : + : potential energy = -151.57078394601 : + : virial theorem = 1.99556943836 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.55605 -1.29738 -0.67049 -0.56670 -0.49618 + eV -559.3629 -35.3039 -18.2450 -15.4209 -13.5019 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.16743 0.24676 0.74725 0.83502 1.18636 + eV 4.5562 6.7146 20.3339 22.7221 32.2829 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z -0.816103 -0.066843 -0.882945 + + | dipole moment | = 0.8829 a.u. = 2.2442 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.316491 -5.316491 + yy 4.292020 -7.432957 -3.140937 + zz 2.437289 -6.633000 -4.195711 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.217713 + anisotropy= 1.884375 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.49618341 H = -13.50185 eV + LUMO : 0.16743482 H = +4.55614 eV + HOMO-LUMO gap: 0.66361823 H = +18.05798 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:23.799 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:23.818 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.16183824 o 8.000 0 + 0.00000000 1.46492665 -1.05540428 h 1.000 0 + 0.00000000 -1.46492665 -1.05540428 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.02562722 + center of nuclear charge: 0.00000000 0.00000000 -0.08161026 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5560 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.9536506383000 + Maximum orbital residual is 0.1112895735206E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.158676289100 + EMP2 from traces: -76.158676289100 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.78E-01 ( 1) + 2 1 0.00 0.25E-01 ( 1) + 3 1 0.00 0.89E-02 ( 1) + 4 1 0.00 0.21E-02 ( 1) + -------------------------------------------- + converged in 4 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.21E-02 ( 1) + 2 1 0.00 0.61E-03 ( 1) + 3 1 0.00 0.20E-03 ( 1) + 4 1 0.00 0.52E-04 ( 1) + 5 1 0.00 0.82E-05 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9861 1.9736 1.9680 1.9658 | + | 6 - 10 | 0.0261 0.0235 0.0180 0.0109 0.0054 | + | 11 - 15 | 0.0050 0.0044 0.0040 0.0039 0.0010 | + | 16 | 0.0010 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.71 % ( 5 a ) + virtual : 1.31 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9862 1.9737 1.9684 1.9660 | + | 6 - 10 | 0.0261 0.0234 0.0179 0.0108 0.0054 | + | 11 - 14 | 0.0050 0.0044 0.0040 0.0039 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.70 % ( 5 a ) + virtual : 1.30 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.1586762891 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 2.653 4.326 6.979 in a.u. + + rotational constants + 22.69348 13.91505 8.62588 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.87148554 | -0.05538293 | -0.81610262 | + | zdiplen (relax) | -0.83734347 | -0.02124086 | -0.81610262 | + | | | | | + | xxqudlen (unrel) | -5.34099073 | -5.34099073 | 0.00000000 | + | xxqudlen (relax) | -5.35735260 | -5.35735260 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xyqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.19018053 | -7.48220073 | 4.29202020 | + | yyqudlen (relax) | -3.26081178 | -7.55283198 | 4.29202020 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.23464336 | -6.67193268 | 2.43728932 | + | zzqudlen (relax) | -4.28270173 | -6.71999105 | 2.43728932 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.83734347 + + | dipole moment | = 0.83734347 a.u. = 2.12831480 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.58559585 -0.00000000 0.00000000 + y 1.55921539 -0.00000000 + z 0.02638046 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.58559585 a.u. + < Q(y'y') > = 1.55921539 a.u. + < Q(z'z') > = 0.02638046 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.35735260 0.00000000 -0.00000000 + y 7.55283198 0.00000000 + z 6.71999105 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.35735260 a.u. + < y'y'> = 7.55283198 a.u. + < z'z'> = 6.71999105 a.u. + + Isotropic second moment: alpha = 6.54339188 a.u. + + Anisotropy of second moment: beta = 1.91970535 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00000000 + z -0.87148554 + + | dipole moment | = 0.87148554 a.u. = 2.21509528 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.62857878 -0.00000000 0.00000000 + y 1.59763651 -0.00000000 + z 0.03094227 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.62857878 a.u. + < Q(y'y') > = 1.59763651 a.u. + < Q(z'z') > = 0.03094227 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.34099073 0.00000000 -0.00000000 + y 7.48220073 0.00000000 + z 6.67193268 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.34099073 a.u. + < y'y'> = 7.48220073 a.u. + < z'z'> = 6.67193268 a.u. + + Isotropic second moment: alpha = 6.49837472 a.u. + + Anisotropy of second moment: beta = 1.87252785 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.0000000D+00 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.3046804D-01 -0.3046804D-01 +dE/dz 0.5063553D-01 -0.2531777D-01 -0.2531777D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,-.107D-13,0.101D-10) + resulting MOMENT (mx,my,mz) = (-.181D-13,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.50635535E-01 (atom 1 o ) + gradient norm : 0.75515160E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.09 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:23.902 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.1588E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.4588E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/job.start new file mode 100644 index 0000000..1387157 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:22 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/mos new file mode 100644 index 0000000..3925500 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.9536506383 a.u. +# + 1 a eigenvalue=-.20556045747546D+02 nsaos=24 +0.99046907996197D+00-.32510058632767D-010.10822788758708D-01-.38267305156114D-16 +-.27755575615629D-150.24923150471474D-020.84075238383712D-16-.33306690738755D-15 +-.53985058134527D-03-.13269696630195D-03-.43480526797952D-150.00000000000000D+00 +0.91236178854371D-160.57844841690593D-030.10470158894080D-02-.16964112366497D-02 +-.22750104440386D-15-.15567292804854D-020.13288369518284D-020.10470158894076D-02 +-.16964112366504D-02-.65624339389799D-160.15567292804845D-020.13288369518280D-02 + 2 a eigenvalue=-.12973839871155D+01 nsaos=24 +0.27992646332487D+000.55886894647942D+000.31528063807596D+00-.14334676330745D-15 +-.10556334452405D-14-.78165451123424D-01-.11501805318364D-15-.32753747630787D-15 +-.90385708581579D-030.20195885293028D-02-.31832346196565D-160.61842383698805D-15 +0.18309502526873D-15-.32098797276224D-020.17736159980016D+000.68473731112698D-02 +0.91891849605677D-16-.29116262883043D-010.17387484711049D-010.17736159980016D+00 +0.68473731112741D-020.45798047776364D-160.29116262883043D-010.17387484711048D-01 + 3 a eigenvalue=-.67048729613760D+00 nsaos=24 +-.22188197459916D-150.32634485391814D-16-.29710392132620D-140.32536723944706D-15 +0.48762247586796D+00-.68604925343094D-150.23952307189508D-150.24706611181851D+00 +0.14195527865780D-14-.46627003812334D-150.23632635601498D-16-.25293597250401D-01 +0.28819595562773D-150.62220901547109D-150.31452702304003D+000.97968070748430D-01 +0.95718117238679D-16-.20365402427322D-010.30459917612113D-01-.31452702304003D+00 +-.97968070748430D-010.91746743471908D-17-.20365402427320D-01-.30459917612111D-01 + 4 a eigenvalue=-.56670331180101D+00 nsaos=24 +0.96470458588714D-010.19951450234254D+000.32456595697294D+000.68859862919805D-14 +0.13203051116628D-140.53753581071278D+000.51349405889587D-140.34435530968829D-14 +0.35552475477825D+00-.17702051428098D-010.59744147410812D-17-.77416227009221D-15 +0.32286437772622D-160.37634254941304D-02-.21041479652529D+00-.62906881175578D-01 +0.28980409171128D-170.31064114112983D-010.40404800315896D-02-.21041479652530D+00 +-.62906881175569D-010.34289706874926D-15-.31064114112982D-010.40404800315909D-02 + 5 a eigenvalue=-.49618340669701D+00 nsaos=24 +-.11171619185291D-14-.29644255800099D-14-.13999218451133D-140.63486047247133D+00 +-.25802709391999D-15-.51243731480355D-140.49806654157262D+00-.13615800517229D-15 +-.43498191160118D-140.13877787807814D-15-.17986465084072D-010.12709510997869D-16 +0.94368957093138D-15-.15612511283791D-150.27319726342290D-14-.78409501114152D-15 +0.27253782276436D-01-.34687693255958D-150.20621525320674D-150.29678950269618D-14 +-.77775242843248D-150.27253782276437D-010.48271391224486D-150.20968470015870D-15 + 6 a eigenvalue=0.16743481903924D+00 nsaos=24 +-.85937245207756D-01-.88564495516636D-01-.10337060288572D+010.72164496600635D-15 +-.78349027196882D-140.21002308887448D+000.43715031594616D-15-.20706463455284D-13 +0.39641253836391D+00-.89345884953358D-02-.10547118733939D-140.31801572748488D-15 +-.52735593669695D-150.73845066022594D-020.72996036773512D-010.86685331604576D+00 +-.12490009027033D-15-.12684853748848D-010.11230691945484D-010.72996036773515D-01 +0.86685331604567D+00-.44408920985006D-150.12684853748847D-010.11230691945482D-01 + 7 a eigenvalue=0.24675509429019D+00 nsaos=24 +-.38840201274344D-14-.10368703636082D-13-.16327031023604D-130.13729024543112D-16 +0.30008587827887D+000.52291999759609D-140.28391178640840D-160.65234107679792D+00 +0.32485377078338D-140.99201646699694D-160.13214290496205D-16-.14596201239597D-01 +0.13840225316479D-15-.68924651586197D-16-.43837701047067D-01-.13548503606269D+01 +-.25332702128371D-160.11581441798614D-01-.74804119218921D-020.43837701047056D-01 +0.13548503606269D+010.35152218908050D-160.11581441798612D-010.74804119218909D-02 + 8 a eigenvalue=0.74724950327030D+00 nsaos=24 +0.62066931891594D-150.49518091450377D-14-.64507898581999D-140.99695579546199D-16 +0.26928490881845D+000.88254746594848D-15-.89155408489503D-160.42099806278043D+00 +0.61086055311209D-14-.25447262527279D-15-.56558465180929D-160.10118897253162D+00 +0.29442424979678D-16-.63893048619420D-15-.95937201818973D+000.75953791067224D+00 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+-.21905220692897D-14-.11742343208887D-130.12032042029375D-130.47001004103861D-01 +-.31820251107105D-15-.16705387073657D-14-.57761969431873D+000.19913427366184D-15 +0.64326256994651D-140.17588673031053D-14-.20056788009945D+00-.47590645829671D-16 +-.13348697147642D-140.10928757898654D-150.21857515797308D-14-.26966276434059D-14 +0.72869624585122D+00-.53295041990697D-14-.58723642268332D-140.18336027141075D-14 +-.26844845790741D-140.72869624585123D+000.53646323494583D-14-.60420418668272D-14 + 17 a eigenvalue=0.20294243173473D+01 nsaos=24 +-.18438938665946D-14-.10536633736084D-130.12561952948858D-13-.32590203070502D-16 +0.23515350748075D-020.27715283074472D-140.13403894511248D-15-.73829525323389D+00 +-.50152006073165D-14-.23178441429250D-16-.10489776397418D-15-.29543107191811D-01 +-.88077992326082D-160.82670098941284D-150.30059858816829D+000.73442978169886D-01 +0.27958785074619D-170.43802720994474D+000.67612656740528D+00-.30059858816830D+00 +-.73442978169889D-01-.13771323659930D-150.43802720994475D+00-.67612656740527D+00 + 18 a eigenvalue=0.24348409259638D+01 nsaos=24 +0.92858795067534D-140.38587615388554D-130.42166075866284D-130.35243555909583D-16 +0.71144934121069D+00-.36706547178916D-13-.18253728165631D-150.65023926511198D-01 +-.11900500962819D-13-.32795737844561D-140.21111022982854D-150.15149818013522D+00 +-.29734996622799D-150.14295206720216D-13-.14572377831486D+00-.30351668873239D+00 +0.40159497448378D-150.66670215575456D+00-.48816362022981D+000.14572377831482D+00 +0.30351668873236D+00-.19805148470787D-160.66670215575448D+000.48816362022975D+00 + 19 a eigenvalue=0.24970962473239D+01 nsaos=24 +-.14368251212641D+00-.61265844834682D+00-.69204923391243D+00-.56898930012039D-15 +0.42946023087298D-130.59290748609791D+000.16132928326584D-140.70506799124508D-14 +0.21132616661291D+000.76210535596257D-01-.43021142204225D-140.11172203022602D-13 +-.30184188481996D-14-.25532210852606D+000.36841359120876D+000.19609346273011D+00 +-.10477729794900D-14-.67434771053639D+000.52462790168648D+000.36841359120878D+00 +0.19609346273015D+00-.31086244689504D-140.67434771053647D+000.52462790168654D+00 + 20 a eigenvalue=0.32994627381401D+01 nsaos=24 +-.33453058032040D-15-.15247135151664D-14-.55234679677274D-150.30429131898421D-01 +-.32423143392284D-150.81948065954601D-15-.26923660070808D+000.47832056410569D-15 +0.16604556271616D-14-.81822569553136D-140.10221961813240D+01-.10312625471077D-15 +0.58841820305133D-14-.79356009610732D-14-.88026374384098D-150.11603741513662D-14 +0.37862408525810D+00-.31343200604383D-14-.18467215603946D-14-.50778608748359D-15 +0.14794209694108D-140.37862408525811D+000.28938440185811D-14-.23182410852085D-14 + 21 a eigenvalue=0.33186297351580D+01 nsaos=24 +-.66769235539804D-15-.11561931967385D-14-.98872732917643D-14-.15673409963034D-14 +-.21461445838150D-160.20880107538812D-140.12480751128918D-140.71099585603523D-15 +0.87419221167506D-14-.17244018712947D-13-.59872759031309D-14-.89518888788808D-16 +0.10369664975529D+01-.31212012141513D-140.59502099428177D-140.12916507056634D-14 +-.34577759130362D+00-.71659258388257D-14-.27196127294626D-140.57728344673991D-14 +0.29248928582956D-140.34577759130362D+000.86885793698643D-14-.20536957551220D-14 + 22 a eigenvalue=0.35077907672875D+01 nsaos=24 +-.85044516908471D-02-.96671897554838D-010.25662029568277D+000.17980513047788D-15 +0.28930579720060D-150.46798111271560D-01-.26728931214319D-140.11655791688271D-14 +-.38436470517777D+000.10139062912646D+010.98192999660203D-14-.16154781776623D-14 +0.18097009585172D-130.34321501654910D+00-.15475482134162D+00-.18183706901532D-01 +-.17291574757280D-140.28263079668932D+000.33244770522415D+00-.15475482134161D+00 +-.18183706901534D-010.95578114533162D-14-.28263079668932D+000.33244770522415D+00 + 23 a eigenvalue=0.38216344806007D+01 nsaos=24 +-.57595495316136D-010.22415506300803D-01-.18030695522565D+01-.26785705781932D-16 +0.10996249483891D-140.31195004633662D+00-.80294743493757D-150.48595296623516D-14 +0.93650425690493D+00-.33507114692419D+000.35727040723645D-14-.29829933892466D-14 +-.32942921072141D-140.10775463148407D+010.10370438413806D+010.21743991059568D+00 +0.22047740538049D-14-.59918162512035D+000.43403151367602D+000.10370438413806D+01 +0.21743991059569D+000.21981634551938D-150.59918162512035D+000.43403151367603D+00 + 24 a eigenvalue=0.41963603128808D+01 nsaos=24 +0.55511151231258D-16-.13825746103535D-140.58095889210463D-14-.54385872070502D-18 +0.37738061312669D+00-.99139446652075D-150.93175337911105D-170.99971990208351D+00 +-.22944970576311D-14-.17960486613580D-15-.38921727245868D-16-.13123111181177D+01 +-.10620459721505D-15-.36695906729944D-14-.90230825301806D+00-.24343070334601D+00 +0.80875470371442D-170.55905898625184D+00-.51284710611855D+000.90230825301806D+00 +0.24343070334601D+00-.46592907946138D-160.55905898625184D+000.51284710611855D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_4/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/time.stat new file mode 100644 index 0000000..7fab8bf --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_4/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.102s +user 0m0.055s +sys 0m0.022s + +gradient + ricc2 ended normally + +real 0m0.091s +user 0m0.063s +sys 0m0.026s + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.009s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.055s +user 0m0.039s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.093s +user 0m0.054s +sys 0m0.036s + + +statpt + statpt ended normally + +real 0m0.018s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.059s +user 0m0.040s +sys 0m0.017s + +gradient + ricc2 ended normally + +real 0m0.094s +user 0m0.068s +sys 0m0.023s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.049s +user 0m0.031s +sys 0m0.017s + +gradient + ricc2 ended normally + +real 0m0.091s +user 0m0.061s +sys 0m0.027s + + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.010s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.038s +user 0m0.027s +sys 0m0.010s + +gradient + ricc2 ended normally + +real 0m0.093s +user 0m0.062s +sys 0m0.028s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/control new file mode 100644 index 0000000..8a0a210 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.14010480E-06 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000001 y -0.00000000000001 z -0.81468043760646 a.u. + | dipole | = 2.0707267765 debye +$last MP2 energy change= -.10893616E-06 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.47990257838581E-06 +$subenergy Etot E1 Ej Ex En +-75.96097256306 -123.0327517349 0.000000000000 0.000000000000 9.192861859353 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/coord new file mode 100644 index 0000000..1437a73 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 0.00000000000000 0.13692914229964 o + 0.00000000000000 1.41291045983108 -0.99460723617706 h + 0.00000000000000 -1.41291045983108 -0.99460723617706 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.81016 + 2 f 1.0000000000000 stre 1 3 val= 1.81016 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.81016 + 2 k 1.0000000000000 stre 1 3 val= 1.81016 + 3 k 1.0000000000000 bend 3 2 1 val= 102.62067 + 4 f 1.0000000000000 stre 1 2 val= 1.81016 + 5 f 1.0000000000000 stre 1 3 val= 1.81016 + 3 non zero eigenvalues of BmBt + 1 0.780942735 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/energy new file mode 100644 index 0000000..efb12c3 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.96107903473 75.7709417 -151.732021 -.2010844523093 + 2 -75.96104540601 75.7725354 -151.733581 -.2011574384523 + 3 -75.96097135686 75.7744408 -151.735412 -.2012478491168 + 4 -75.96097270316 75.7744248 -151.735397 -.2012465725320 + 5 -75.96097256306 75.7744251 -151.735398 -.2012466814682 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/gradient new file mode 100644 index 0000000..c477c08 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.1621634870 |dE/dxyz| = 0.010649 + 0.00000000000000 0.00000000000000 0.12454102404741 o + 0.00000000000000 1.42759360084854 -0.98841317705094 h + 0.00000000000000 -1.42759360084854 -0.98841317705094 h + 0.72545108596889D-13 0.00000000000000D+00 -.84868675781919D-02 + -.36746560170086D-13 -.16363096749186D-02 0.42434337890624D-02 + -.35798548426803D-13 0.16363096749292D-02 0.42434337890618D-02 + cycle = 2 MP2 energy = -76.1622028445 |dE/dxyz| = 0.009656 + 0.00000000000000 0.00000000000000 0.13024014198826 o + 0.00000000000000 1.42088769350090 -0.99126273602137 h + 0.00000000000000 -1.42088769350090 -0.99126273602137 h + 0.13654852457681D-13 0.00000000000000D+00 -.73041165889949D-02 + 0.00000000000000D+00 -.25699998833795D-02 0.36520582944781D-02 + 0.00000000000000D+00 0.25699998833817D-02 0.36520582944755D-02 + cycle = 3 MP2 energy = -76.1622192060 |dE/dxyz| = 0.008934 + 0.00000000000000 0.00000000000000 0.13701735597664 o + 0.00000000000000 1.41280447997858 -0.99465134301556 h + 0.00000000000000 -1.41280447997858 -0.99465134301556 h + 0.00000000000000D+00 0.00000000000000D+00 -.59012007650714D-02 + 0.00000000000000D+00 -.37137532358082D-02 0.29506003825293D-02 + 0.00000000000000D+00 0.37137532358149D-02 0.29506003825321D-02 + cycle = 4 MP2 energy = -76.1622192757 |dE/dxyz| = 0.008945 + 0.00000000000000 0.00000000000000 0.13691886625576 o + 0.00000000000000 1.41292280398645 -0.99460209815512 h + 0.00000000000000 -1.41292280398645 -0.99460209815512 h + 0.27701986426450D-13 0.10763775362287D-13 -.59263109947825D-02 + -.13416315230886D-13 -.36965606528314D-02 0.29631554973748D-02 + -.14285671195564D-13 0.36965606528270D-02 0.29631554973635D-02 + cycle = 5 MP2 energy = -76.1622192445 |dE/dxyz| = 0.008942 + 0.00000000000000 0.00000000000000 0.13692914229964 o + 0.00000000000000 1.41291045983108 -0.99460723617706 h + 0.00000000000000 -1.41291045983108 -0.99460723617706 h + -.36529653911686D-13 0.00000000000000D+00 -.59215460864430D-02 + 0.16849825055248D-13 -.36988984838286D-02 0.29607730432035D-02 + 0.19679828856439D-13 0.36988984838318D-02 0.29607730432055D-02 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/hessapprox new file mode 100644 index 0000000..0a96a93 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.182141925957D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/job.last new file mode 100644 index 0000000..6911fe0 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/job.last @@ -0,0 +1,1100 @@ + +OPTIMIZATION CYCLE 4 +Thu 16 Dec 15:02:24 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:24.908 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.13691887 o 8.000 0 + 0.00000000 1.41292280 -0.99460210 h 1.000 0 + 0.00000000 -1.41292280 -0.99460210 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.01030020 + center of nuclear charge: 0.00000000 0.00000000 -0.08938533 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of -4.737599217096784E-003 + and value of 1.81016312605419 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of -4.737599217084474E-003 + and value of 1.81016312605419 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.13691886625576 + 2 h 0.00000000000000 1.41292280398645 -0.99460209815512 + 3 h 0.00000000000000 -1.41292280398645 -0.99460209815512 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000003 0.00000000000001 -0.00592631099478 + 2 h -0.00000000000001 -0.00369656065283 0.00296315549737 + 3 h -0.00000000000001 0.00369656065283 0.00296315549736 + ************************************************************************* + + norm of actual CARTESIAN gradient: 8.94488E-03 + norm of actual INTERNAL gradient: 3.97410E-06 + + ENERGY = -76.1622192757 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 2.098973934041725E+015 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000022 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 2.181869E-05 + Iteration 2 residual norm 1.523351E-10 + Transformation converged + Residual norm: 1.523351E-10 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000001 0.0000010 + RMS of displacement yes 0.0000126 0.0005000 + RMS of gradient yes 0.0000023 0.0005000 + MAX displacement yes 0.0000218 0.0010000 + MAX gradient yes 0.0000040 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:24.913 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:24.933 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.13692914 o 8.000 0 + 0.00000000 1.41291046 -0.99460724 h 1.000 0 + 0.00000000 -1.41291046 -0.99460724 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.01030875 + center of nuclear charge: 0.00000000 0.00000000 -0.08937813 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 9.19286185935 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.960972563103 -123.03275092 37.878916500 0.000D+00 0.133D-09 + exK = -8.95855544493 Coul = 46.8374719446 + current damping = 0.300 + + max. resid. norm for Fia-block= 9.086D-07 for orbital 4a + max. resid. fock norm = 9.043D-06 for orbital 23a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.960972563105 -123.03275202 37.878917599 0.776D-07 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.12774E-05 + max. resid. norm for Fia-block= 4.523D-07 for orbital 4a + max. resid. fock norm = 2.079D-06 for orbital 23a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.960972563055 -123.03275173 37.878917312 0.423D-07 0.631D-10 + current damping = 0.350 + + Norm of current diis error: 0.46390E-06 + max. resid. norm for Fia-block= 1.626D-07 for orbital 3a + max. resid. fock norm = 4.799D-07 for orbital 23a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.96097256306 | + ------------------------------------------ + : kinetic energy = 75.77442507180 : + : potential energy = -151.73539763486 : + : virial theorem = 1.99754416663 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.54692 -1.32017 -0.69975 -0.57190 -0.49872 + eV -559.1147 -35.9240 -19.0412 -15.5623 -13.5709 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.17572 0.25525 0.78779 0.87689 1.18496 + eV 4.7816 6.9457 21.4371 23.8615 32.2448 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z -0.893781 0.043267 -0.850515 + + | dipole moment | = 0.8505 a.u. = 2.1618 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.234246 -5.234246 + yy 3.992632 -7.135743 -3.143112 + zz 2.128484 -6.350103 -4.221619 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.199659 + anisotropy= 1.811275 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.49871856 H = -13.57083 eV + LUMO : 0.17572073 H = +4.78161 eV + HOMO-LUMO gap: 0.67443929 H = +18.35244 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:24.963 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:24.981 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.13692914 o 8.000 0 + 0.00000000 1.41291046 -0.99460724 h 1.000 0 + 0.00000000 -1.41291046 -0.99460724 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.01030875 + center of nuclear charge: 0.00000000 0.00000000 -0.08937813 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5469 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.9609725630600 + Maximum orbital residual is 0.4799025783858E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.162219244528 + EMP2 from traces: -76.162219244528 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.73E-01 ( 1) + 2 1 0.00 0.29E-01 ( 1) + 3 1 0.00 0.75E-02 ( 1) + 4 1 0.00 0.13E-02 ( 1) + -------------------------------------------- + converged in 4 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.14E-02 ( 1) + 2 1 0.00 0.38E-03 ( 1) + 3 1 0.00 0.68E-04 ( 1) + 4 1 0.00 0.24E-04 ( 1) + 5 1 0.00 0.57E-05 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9867 1.9742 1.9704 1.9685 | + | 6 - 10 | 0.0232 0.0209 0.0173 0.0107 0.0055 | + | 11 - 14 | 0.0051 0.0045 0.0041 0.0039 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.58 % ( 5 a ) + virtual : 1.16 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9867 1.9742 1.9706 1.9687 | + | 6 - 10 | 0.0232 0.0209 0.0173 0.0107 0.0055 | + | 11 - 14 | 0.0051 0.0045 0.0041 0.0039 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.56 % ( 5 a ) + virtual : 1.16 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.1622192445 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 2.292 4.024 6.317 in a.u. + + rotational constants + 26.26143 14.95848 9.53013 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.84153049 | 0.05225085 | -0.89378133 | + | zdiplen (relax) | -0.81468044 | 0.07910090 | -0.89378133 | + | | | | | + | xxqudlen (unrel) | -5.25834577 | -5.25834577 | 0.00000000 | + | xxqudlen (relax) | -5.27312433 | -5.27312433 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.18788219 | -7.18051413 | 3.99263194 | + | yyqudlen (relax) | -3.25141042 | -7.24404236 | 3.99263194 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.25718986 | -6.38567369 | 2.12848383 | + | zzqudlen (relax) | -4.29895053 | -6.42743435 | 2.12848383 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z -0.81468044 + + | dipole moment | = 0.81468044 a.u. = 2.07071111 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.49794386 0.00000000 0.00000000 + y 1.53462701 0.00000000 + z -0.03668315 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.49794386 a.u. + < Q(y'y') > = 1.53462701 a.u. + < Q(z'z') > = -0.03668315 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.27312433 -0.00000000 -0.00000000 + y 7.24404236 -0.00000000 + z 6.42743435 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.27312433 a.u. + < y'y'> = 7.24404236 a.u. + < z'z'> = 6.42743435 a.u. + + Isotropic second moment: alpha = 6.31486701 a.u. + + Anisotropy of second moment: beta = 1.71519651 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z -0.84153049 + + | dipole moment | = 0.84153049 a.u. = 2.13895713 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.53580975 0.00000000 0.00000000 + y 1.56988562 0.00000000 + z -0.03407588 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -1.53580975 a.u. + < Q(y'y') > = 1.56988562 a.u. + < Q(z'z') > = -0.03407588 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.25834577 -0.00000000 -0.00000000 + y 7.18051413 -0.00000000 + z 6.38567369 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.25834577 a.u. + < y'y'> = 7.18051413 a.u. + < z'z'> = 6.38567369 a.u. + + Isotropic second moment: alpha = 6.27484453 a.u. + + Anisotropy of second moment: beta = 1.67292719 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.3652965D-13 0.1684983D-13 0.1967983D-13 +dE/dy 0.0000000D+00 -0.3698898D-02 0.3698898D-02 +dE/dz -0.5921546D-02 0.2960773D-02 0.2960773D-02 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.311D-14,-.340D-13) + resulting MOMENT (mx,my,mz) = (0.268D-15,-.413D-13,0.400D-14) + + + ********************************************************************** + |maximum component of gradient| : 0.59215461E-02 (atom 1 o ) + gradient norm : 0.89420782E-02 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.09 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:25.065 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.6970E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.3974E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/job.start new file mode 100644 index 0000000..0512f1d --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:24 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/mos new file mode 100644 index 0000000..0813b2e --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.9609725631 a.u. +# + 1 a eigenvalue=-.20546924256611D+02 nsaos=24 +0.99033562213407D+00-.33310890508660D-010.10394294775278D-010.83713945996559D-16 +0.88817841970013D-150.28155725072176D-02-.97605221765253D-160.38857805861880D-15 +-.16126596229931D-03-.14573449382464D-030.16784457014111D-15-.33306690738755D-15 +0.28600969885909D-160.84053112380148D-030.17805891111808D-02-.17584464167909D-02 +0.37586721763718D-17-.19092483256775D-020.15513685096496D-020.17805891111807D-02 +-.17584464167891D-020.43690844138645D-160.19092483256778D-020.15513685096502D-02 + 2 a eigenvalue=-.13201722125979D+01 nsaos=24 +0.27821925680044D+000.55007885738852D+000.28702673632694D+00-.23150048115436D-15 +-.88641573826100D-15-.86600219958241D-01-.11440273141994D-150.22191010668803D-14 +0.56827572870982D-020.18899671566364D-02-.33808869462423D-16-.16940868519493D-15 +-.65397181187248D-16-.37753734473277D-020.19517049244886D+000.62492601687904D-02 +0.70745683111311D-16-.32103041914207D-010.17728446017156D-010.19517049244886D+00 +0.62492601687979D-020.42426110663344D-160.32103041914207D-010.17728446017157D-01 + 3 a eigenvalue=-.69974509510321D+00 nsaos=24 +-.60904350727216D-15-.45703451360585D-15-.82243087213071D-14-.66132586426605D-16 +0.49230495121315D+00-.38244958426993D-140.16920131850098D-170.22937103579287D+00 +0.15550342024066D-14-.35337071420900D-15-.25603649944520D-16-.26478886357715D-01 +-.13146843967413D-150.45027158248720D-150.32590487644695D+000.85933003869630D-01 +0.25342428838683D-16-.21018191448853D-010.30888566864813D-01-.32590487644694D+00 +-.85933003869628D-01-.29778466691061D-16-.21018191448849D-01-.30888566864812D-01 + 4 a eigenvalue=-.57189844327661D+00 nsaos=24 +0.97668348726306D-010.20304703864882D+000.33725442095056D+00-.29443927490573D-15 +0.42239426360150D-140.54488669721908D+00-.26979698812240D-150.42221249616789D-14 +0.35547029415859D+00-.18073830433135D-010.67438513081043D-16-.71691549203505D-15 +0.10567249427226D-150.37930248783979D-02-.20664114387809D+00-.53099112066850D-01 +0.10467696023677D-150.30972731313536D-010.64716186115591D-02-.20664114387809D+00 +-.53099112066849D-01-.24247887712609D-16-.30972731313535D-010.64716186115596D-02 + 5 a eigenvalue=-.49871856301703D+00 nsaos=24 +-.57218769652922D-15-.37144766429353D-15-.70258469181406D-140.63275038970525D+00 +0.13950632641278D-160.16653345369377D-140.49683738474580D+000.78757123435705D-17 +0.21107247893948D-14-.73671537620390D-16-.18520489282633D-010.17618285302889D-17 +-.24980018054066D-150.13590474232106D-15-.83483567281384D-170.61064434758729D-14 +0.29091185713616D-010.21665069911692D-15-.39044830736634D-160.14045839144550D-15 +0.60963332906144D-140.29091185713616D-010.50164679268189D-160.10428669646595D-15 + 6 a eigenvalue=0.17572072530150D+00 nsaos=24 +-.86341631772771D-01-.87544179275764D-01-.10979033850260D+01-.43298697960381D-14 +-.13312102147947D-130.18920243464801D+00-.31918911957973D-14-.38063427870759D-13 +0.37310443083316D+00-.86378014649309D-020.26020852139652D-150.20550186088274D-14 +-.44408920985006D-150.96642745631516D-020.65016465136222D-010.89593011337706D+00 +0.17347234759768D-16-.15457809031085D-010.11816854225668D-010.65016465136222D-01 +0.89593011337690D+00-.24372864837474D-150.15457809031079D-010.11816854225664D-01 + 7 a eigenvalue=0.25524746385452D+00 nsaos=24 +-.57903814823021D-14-.87598294465114D-14-.49853296467513D-130.12162234549217D-16 +0.28346114272000D+000.10693281093055D-13-.12629271007120D-150.65654858107402D+00 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+0.19422437951970D-14-.24286128663675D-16-.43159920082303D-14-.33306690738755D-14 +0.73746945159706D+000.88991314317610D-15-.15959455978987D-14-.42882364326147D-14 +-.32751579226442D-140.73746945159705D+00-.76067624421583D-15-.20677903833644D-14 + 17 a eigenvalue=0.20726330038272D+01 nsaos=24 +0.48636048283002D-150.24411493328323D-14-.94833690944894D-15-.14665503566154D-15 +-.12747834509464D-01-.10412868061384D-140.44259323371291D-15-.78095125133187D+00 +0.53746801829919D-15-.46713304906316D-15-.60163811321746D-15-.26673827086701D-01 +-.18592948995241D-150.48321937060870D-150.33311574674002D+000.77475045703072D-01 +-.44435812408939D-150.47026590604204D+000.67220126039237D+00-.33311574674002D+00 +-.77475045703072D-01-.47309571128670D-150.47026590604203D+00-.67220126039237D+00 + 18 a eigenvalue=0.25576309628430D+01 nsaos=24 +0.58670878245612D-140.34258236904594D-130.94705674879091D-140.37340188940703D-16 +0.78657580810871D+00-.23100543617260D-13-.16790782483547D-150.78190437049002D-01 +-.19884233646391D-14-.19118995501919D-140.19424834434118D-150.16757455560467D+00 +-.13491784203054D-150.75666005033886D-14-.22279611051242D+00-.29063076826568D+00 +0.23190164582166D-150.68202621602216D+00-.52339014434508D+000.22279611051240D+00 +0.29063076826568D+000.21884936859141D-150.68202621602212D+000.52339014434504D+00 + 19 a eigenvalue=0.26044595176193D+01 nsaos=24 +-.15706957731269D+00-.80166316373201D+00-.61419260563010D+000.44408920985006D-15 +0.24736093317564D-130.63464853358190D+00-.68001160258291D-150.44737264836680D-14 +0.17545358809774D+000.85943052598358D-01-.28189256484623D-150.79461271983274D-14 +-.13912482277334D-14-.28271502088649D+000.41431676050956D+000.17624288869224D+00 +0.11171619185291D-14-.69685882161040D+000.51715671142461D+000.41431676050958D+00 +0.17624288869227D+00-.47314582807267D-150.69685882161045D+000.51715671142464D+00 + 20 a eigenvalue=0.33372958407912D+01 nsaos=24 +-.31672086557143D-150.67047062346504D-15-.83062896838459D-140.88538653932258D-02 +-.89346009364273D-150.28350531557780D-15-.29874155689225D+00-.51024089484385D-15 +0.65069477583890D-14-.66197047843275D-140.10341542860119D+010.19488745808664D-16 +-.12548068734784D-130.98250400870636D-150.48531057644796D-140.14905611467331D-14 +0.41231643711686D+00-.35483768701106D-14-.49179410543942D-150.43129562421473D-14 +0.32905535934935D-160.41231643711685D+000.41750457258072D-14-.18531183532122D-14 + 21 a eigenvalue=0.33770583312487D+01 nsaos=24 +-.25378970572223D-15-.95323055004926D-15-.35535810405385D-14-.43368086899420D-17 +-.34231904827041D-150.17147622975418D-14-.34416913763380D-14-.76716713709998D-16 +0.64336556915290D-150.17000290064573D-150.12212453270877D-130.48428447014775D-16 +0.10557740309922D+01-.18106176280508D-160.79331072960764D-150.21902916763281D-14 +-.38026146735898D+00-.16848501760425D-140.20114118703951D-140.10520013679627D-14 +0.35954854545051D-150.38026146735899D+000.19390955854903D-140.11706130856326D-14 + 22 a eigenvalue=0.35784728961584D+01 nsaos=24 +-.23058397126799D-02-.91369057773613D-010.45453040773007D+000.67794110879670D-17 +0.13977534407683D-14-.65239829313638D-02-.16739628885163D-140.12193954071309D-14 +-.50457966801537D+000.10678600701299D+010.61686222285616D-14-.25013763846685D-14 +-.35058268659868D-150.23783117510698D+00-.26576160476618D+00-.45557039868035D-01 +0.21580076789907D-140.34783793384517D+000.33333724523163D+00-.26576160476618D+00 +-.45557039868032D-010.28162386370940D-14-.34783793384517D+000.33333724523163D+00 + 23 a eigenvalue=0.38884842664707D+01 nsaos=24 +-.80413294762955D-01-.17789398447641D+00-.19144016295509D+01-.87324775635775D-16 +-.52368116895858D-140.40835246290282D+000.35614311959358D-15-.68565758539613D-14 +0.93140639618164D+00-.20616142596407D+00-.24860993648207D-140.11927103541056D-13 +-.42097262300548D-150.11283474231962D+010.11801702262248D+010.22495992549575D+00 +-.39892677291399D-15-.61754363146237D+000.48925472555606D+000.11801702262248D+01 +0.22495992549575D+00-.36519231270348D-150.61754363146236D+000.48925472555605D+00 + 24 a eigenvalue=0.42446935655304D+01 nsaos=24 +-.77715611723761D-150.16826817716975D-15-.26657061974467D-130.11037604641392D-16 +0.49617044481546D+000.34170799870226D-14-.37642185773208D-160.10826980505493D+01 +0.13231684628176D-13-.34408511196543D-140.11418060573194D-15-.13422004625489D+01 +0.65405333344702D-160.89240138716196D-14-.10664980158959D+01-.25321322352405D+00 +0.22665317040226D-160.61231443181471D+00-.52064324915722D+000.10664980158960D+01 +0.25321322352406D+000.63064429032247D-160.61231443181473D+000.52064324915723D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_5/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/time.stat new file mode 100644 index 0000000..fff6cf5 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_5/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.090s +user 0m0.052s +sys 0m0.021s + +gradient + ricc2 ended normally + +real 0m0.092s +user 0m0.065s +sys 0m0.024s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.065s +user 0m0.040s +sys 0m0.022s + +gradient + ricc2 ended normally + +real 0m0.092s +user 0m0.064s +sys 0m0.026s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.035s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.093s +user 0m0.062s +sys 0m0.029s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.007s +sys 0m0.007s + +scf_energy + ridft ended normally + +real 0m0.038s +user 0m0.025s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.094s +user 0m0.060s +sys 0m0.031s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.039s +user 0m0.024s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.092s +user 0m0.065s +sys 0m0.025s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/control new file mode 100644 index 0000000..62c9aaa --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.14296390E-07 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000000 y 0.00000000000001 z -0.78802376440268 a.u. + | dipole | = 2.0029717594 debye +$last MP2 energy change= -.52492150E-08 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.25316799946297E-06 +$subenergy Etot E1 Ej Ex En +-75.95807278825 -123.9142546841 0.000000000000 0.000000000000 9.693509089401 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/coord new file mode 100644 index 0000000..e7ce7a4 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.11238814914472 o + 0.00000000000000 1.35964364334930 -0.93399424593031 h + 0.00000000000000 -1.35964364334930 -0.93399424593031 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.71568 + 2 f 1.0000000000000 stre 1 3 val= 1.71568 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.71568 + 2 k 1.0000000000000 stre 1 3 val= 1.71568 + 3 k 1.0000000000000 bend 3 2 1 val= 104.83620 + 4 f 1.0000000000000 stre 1 2 val= 1.71568 + 5 f 1.0000000000000 stre 1 3 val= 1.71568 + 3 non zero eigenvalues of BmBt + 1 0.832639464 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/energy new file mode 100644 index 0000000..47de8b8 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.95799448473 75.9676230 -151.925618 -.1977011964676 + 2 -75.95803269227 75.9668715 -151.924904 -.1976722033536 + 3 -75.95807244682 75.9658973 -151.923970 -.1976365484995 + 4 -75.95807280255 75.9658865 -151.923959 -.1976362023965 + 5 -75.95807278825 75.9658847 -151.923958 -.1976362076457 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/gradient new file mode 100644 index 0000000..5b52487 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.1556956812 |dE/dxyz| = 0.126683 + 0.00000000000000 0.00000000000000 0.11804027217199 o + 0.00000000000000 1.35307653429132 -0.93682030744396 h + 0.00000000000000 -1.35307653429132 -0.93682030744396 h + -.22411633913838D-13 0.00000000000000D+00 -.82021304247451D-01 + 0.00000000000000D+00 -.54577040766135D-01 0.41010652123706D-01 + 0.12776752624366D-13 0.54577040766141D-01 0.41010652123706D-01 + cycle = 2 MP2 energy = -76.1557048956 |dE/dxyz| = 0.126670 + 0.00000000000000 0.00000000000000 0.11554057304040 o + 0.00000000000000 1.35599135349708 -0.93557045787816 h + 0.00000000000000 -1.35599135349708 -0.93557045787816 h + 0.14740488313801D-13 -.10233433634451D-13 -.82335083172846D-01 + 0.00000000000000D+00 -.54206549621281D-01 0.41167541586439D-01 + 0.00000000000000D+00 0.54206549621296D-01 0.41167541586448D-01 + cycle = 3 MP2 energy = -76.1557089953 |dE/dxyz| = 0.126658 + 0.00000000000000 0.00000000000000 0.11241831568755 o + 0.00000000000000 1.35960881656784 -0.93400932920173 h + 0.00000000000000 -1.35960881656784 -0.93400932920173 h + 0.00000000000000D+00 0.00000000000000D+00 -.82720723178401D-01 + 0.00000000000000D+00 -.53749919439644D-01 0.41360361589219D-01 + 0.00000000000000D+00 0.53749919439639D-01 0.41360361589214D-01 + cycle = 4 MP2 energy = -76.1557090049 |dE/dxyz| = 0.126658 + 0.00000000000000 0.00000000000000 0.11238688326307 o + 0.00000000000000 1.35964510467975 -0.93399361298949 h + 0.00000000000000 -1.35964510467975 -0.93399361298949 h + -.50523583392058D-13 0.00000000000000D+00 -.82725010086407D-01 + 0.27004650538350D-13 -.53745120045537D-01 0.41362505043193D-01 + 0.23518932853708D-13 0.53745120045528D-01 0.41362505043191D-01 + cycle = 5 MP2 energy = -76.1557089959 |dE/dxyz| = 0.126657 + 0.00000000000000 0.00000000000000 0.11238814914472 o + 0.00000000000000 1.35964364334930 -0.93399424593031 h + 0.00000000000000 -1.35964364334930 -0.93399424593031 h + -.21478886596220D-13 0.00000000000000D+00 -.82723701197872D-01 + 0.10649514797169D-13 -.53745488691323D-01 0.41361850598964D-01 + 0.10829371799051D-13 0.53745488691330D-01 0.41361850598963D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/hessapprox new file mode 100644 index 0000000..ddd67c2 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.172608324459D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/job.last new file mode 100644 index 0000000..fbed3db --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/job.last @@ -0,0 +1,1105 @@ + +OPTIMIZATION CYCLE 4 +Thu 16 Dec 15:02:26 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:26.052 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.11238688 o 8.000 0 + 0.00000000 1.35964510 -0.93399361 h 1.000 0 + 0.00000000 -1.35964510 -0.93399361 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.00470446 + center of nuclear charge: 0.00000000 0.00000000 -0.09688922 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of -6.781883773759841E-002 + and value of 1.71567682085449 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of -6.781883773759471E-002 + and value of 1.71567682085449 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.11238688326307 + 2 h 0.00000000000000 1.35964510467975 -0.93399361298949 + 3 h 0.00000000000000 -1.35964510467975 -0.93399361298949 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o -0.00000000000005 0.00000000000000 -0.08272501008641 + 2 h 0.00000000000003 -0.05374512004554 0.04136250504319 + 3 h 0.00000000000002 0.05374512004553 0.04136250504319 + ************************************************************************* + + norm of actual CARTESIAN gradient: 1.26658E-01 + norm of actual INTERNAL gradient: 4.82115E-07 + + ENERGY = -76.1557090049 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + Number of structures for GDIIS interpolation: 2 + GDIIS step: 0.000003 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 2.793115E-06 + Iteration 2 residual norm 2.366129E-12 + Transformation converged + Residual norm: 2.366129E-12 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000000 0.0000010 + RMS of displacement yes 0.0000016 0.0005000 + RMS of gradient yes 0.0000003 0.0005000 + MAX displacement yes 0.0000028 0.0010000 + MAX gradient yes 0.0000005 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:26.058 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:26.077 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.11238815 o 8.000 0 + 0.00000000 1.35964364 -0.93399425 h 1.000 0 + 0.00000000 -1.35964364 -0.93399425 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.00470340 + center of nuclear charge: 0.00000000 0.00000000 -0.09688833 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 9.69350908940 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.958072788250 -123.91425369 38.262671811 0.000D+00 0.133D-09 + exK = -9.01400215508 Coul = 47.2766739662 + current damping = 0.300 + + max. resid. norm for Fia-block= 1.112D-06 for orbital 4a + max. resid. fock norm = 1.114D-06 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.958072788253 -123.91425479 38.262672914 0.139D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.16195E-05 + max. resid. norm for Fia-block= 6.296D-07 for orbital 4a + max. resid. fock norm = 6.337D-07 for orbital 4a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.958072788254 -123.91425468 38.262672806 0.767D-07 0.630D-10 + current damping = 0.350 + + Norm of current diis error: 0.59861E-06 + max. resid. norm for Fia-block= 2.513D-07 for orbital 4a + max. resid. fock norm = 2.532D-07 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.95807278825 | + ------------------------------------------ + : kinetic energy = 75.96588474240 : + : potential energy = -151.92395753066 : + : virial theorem = 2.00010284561 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.53753 -1.34590 -0.73207 -0.57677 -0.50219 + eV -558.8590 -36.6242 -19.9207 -15.6947 -13.6654 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.18341 0.26196 0.83532 0.92284 1.18071 + eV 4.9908 7.1282 22.7305 25.1118 32.1289 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 -0.000000 -0.000000 + z -0.968883 0.153422 -0.815461 + + | dipole moment | = 0.8155 a.u. = 2.0727 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.150742 -5.150742 + yy 3.697262 -6.848133 -3.150872 + zz 1.845739 -6.086354 -4.240615 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.180743 + anisotropy= 1.734265 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.50218957 H = -13.66528 eV + LUMO : 0.18340691 H = +4.99076 eV + HOMO-LUMO gap: 0.68559648 H = +18.65604 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:26.106 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:26.125 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.11238815 o 8.000 0 + 0.00000000 1.35964364 -0.93399425 h 1.000 0 + 0.00000000 -1.35964364 -0.93399425 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.00470340 + center of nuclear charge: 0.00000000 0.00000000 -0.09688833 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5375 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.9580727882500 + Maximum orbital residual is 0.2531679994630E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.155708995896 + EMP2 from traces: -76.155708995896 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.72E-01 ( 1) + 2 1 0.00 0.29E-01 ( 1) + 3 1 0.00 0.59E-02 ( 1) + 4 1 0.00 0.81E-03 ( 1) + -------------------------------------------- + converged in 4 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.86E-03 ( 1) + 2 1 0.00 0.20E-03 ( 1) + 3 1 0.00 0.41E-04 ( 1) + 4 1 0.00 0.14E-04 ( 1) + 5 1 0.00 0.30E-05 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9872 1.9747 1.9724 1.9709 | + | 6 - 10 | 0.0206 0.0187 0.0167 0.0106 0.0055 | + | 11 - 14 | 0.0052 0.0047 0.0041 0.0040 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.45 % ( 5 a ) + virtual : 1.03 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9872 1.9748 1.9726 1.9711 | + | 6 - 10 | 0.0206 0.0187 0.0167 0.0106 0.0055 | + | 11 - 14 | 0.0052 0.0047 0.0041 0.0040 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.44 % ( 5 a ) + virtual : 1.03 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.1557089959 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 1.960 3.727 5.687 in a.u. + + rotational constants + 30.70963 16.15349 10.58546 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.80854884 | 0.16033446 | -0.96888330 | + | zdiplen (relax) | -0.78802376 | 0.18085953 | -0.96888330 | + | | | | | + | xxqudlen (unrel) | -5.17441578 | -5.17441578 | 0.00000000 | + | xxqudlen (relax) | -5.18791191 | -5.18791191 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.19177439 | -6.88903607 | 3.69726167 | + | yyqudlen (relax) | -3.24926695 | -6.94652862 | 3.69726167 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.27335730 | -6.11909657 | 1.84573927 | + | zzqudlen (relax) | -4.30971780 | -6.15545707 | 1.84573927 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00000000 + z -0.78802376 + + | dipole moment | = 0.78802376 a.u. = 2.00295661 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.40841954 0.00000000 0.00000000 + y 1.49954791 -0.00000000 + z -0.09112837 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.40841954 a.u. + < Q(y'y') > = 1.49954791 a.u. + < Q(z'z') > = -0.09112837 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.18791191 -0.00000000 -0.00000000 + y 6.94652862 0.00000000 + z 6.15545707 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.18791191 a.u. + < y'y'> = 6.94652862 a.u. + < z'z'> = 6.15545707 a.u. + + Isotropic second moment: alpha = 6.09663253 a.u. + + Anisotropy of second moment: beta = 1.52556065 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00000000 + z -0.80854884 + + | dipole moment | = 0.80854884 a.u. = 2.05512614 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.44184993 0.00000000 0.00000000 + y 1.53211215 -0.00000000 + z -0.09026222 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.44184993 a.u. + < Q(y'y') > = 1.53211215 a.u. + < Q(z'z') > = -0.09026222 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.17441578 -0.00000000 -0.00000000 + y 6.88903607 0.00000000 + z 6.11909657 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.17441578 a.u. + < y'y'> = 6.88903607 a.u. + < z'z'> = 6.11909657 a.u. + + Isotropic second moment: alpha = 6.06084947 a.u. + + Anisotropy of second moment: beta = 1.48747292 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.2147889D-13 0.1064951D-13 0.1082937D-13 +dE/dy 0.0000000D+00 -0.5374549D-01 0.5374549D-01 +dE/dz -0.8272370D-01 0.4136185D-01 0.4136185D-01 + + resulting FORCE (fx,fy,fz) = (0.631D-29,0.755D-14,0.546D-13) + resulting MOMENT (mx,my,mz) = (0.826D-14,-.225D-13,0.245D-15) + + + ********************************************************************** + |maximum component of gradient| : 0.82723701E-01 (atom 1 o ) + gradient norm : 0.12665690 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.09 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:26.209 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.9600E-08 threshold = 0.1000E-05 + geom. gradient : actual value = 0.4821E-06 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/job.start new file mode 100644 index 0000000..5711f01 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:25 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/mos new file mode 100644 index 0000000..1c211cc --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.9580727883 a.u. +# + 1 a eigenvalue=-.20537528724958D+02 nsaos=24 +0.99018328772132D+00-.34390980173939D-010.99744351501796D-020.79300034631812D-17 +0.97144514654701D-160.31847308539409D-02-.94249085653099D-160.27755575615629D-16 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+0.49822595828708D+00-.13823647320685D-140.67247183989395D-160.20997964540426D+00 +0.26055171159852D-15-.35681146398752D-15-.11397235166629D-15-.28336724557259D-01 +-.21147244252113D-160.69027228828464D-150.33756496379974D+000.74330788805209D-01 +0.53687653707984D-16-.21276101945507D-010.30945952362361D-01-.33756496379974D+00 +-.74330788805208D-01-.15923555919657D-15-.21276101945505D-01-.30945952362359D-01 + 4 a eigenvalue=-.57676526153853D+00 nsaos=24 +0.98194324577195D-010.20554453333668D+000.34768605704536D+000.40285309708542D-14 +0.12418782126086D-140.55226053233362D+000.29200778575093D-140.46551017919476D-14 +0.35595443315726D+00-.18417476034922D-01-.89260649525625D-17-.11695824261484D-14 +0.14949896968844D-150.40417113647638D-02-.20179282137339D+00-.43635908227091D-01 +0.19761109111756D-150.30304770613045D-010.92261016931023D-02-.20179282137339D+00 +-.43635908227082D-010.36312790121616D-15-.30304770613043D-010.92261016931043D-02 + 5 a eigenvalue=-.50218957110458D+00 nsaos=24 +-.88866631067774D-15-.13647936947248D-14-.62336203907054D-140.63097494950076D+00 +-.43767462934051D-16-.23047969782697D-140.49484854031550D+000.36133631436480D-17 +-.89923728185948D-150.54752209710518D-17-.18960772485933D-01-.23654983238852D-17 +-.38857805861880D-150.13542362760702D-150.19111773795488D-140.35726358937199D-14 +0.30878918761593D-010.13697539196639D-15-.13259792569498D-150.18798439367640D-14 +0.37714785721538D-140.30878918761592D-01-.61216765163963D-16-.15014844836209D-15 + 6 a eigenvalue=0.18340690855727D+00 nsaos=24 +-.86448151644639D-01-.87656658234302D-01-.11573532053038D+01-.24008572907519D-14 +-.95084784636863D-140.16886433319550D+00-.20400348077487D-14-.34166374970109D-13 +0.34608809479928D+00-.80066919960729D-02-.13704315460217D-150.12784424974004D-14 +-.15265566588596D-150.11853227265269D-010.57577057431619D-010.92238407452346D+00 +0.34694469519536D-16-.17577422969741D-010.11812013968188D-010.57577057431617D-01 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+-.33723024372989D-14-.29413971258663D-130.74169836938864D-13-.11788326049152D+00 +-.18880798498684D-15-.21649348980191D-14-.53355716052445D+000.57925343361698D-15 +-.48777822059254D-13-.78437148269550D-14-.19545048676669D+00-.38317388253620D-17 +0.79959910220806D-160.19394208461421D-14-.34069969068184D-13-.68139938136369D-14 +0.74668246448922D+000.17923162953792D-130.22050937464879D-13-.33806291099836D-13 +-.66752159355588D-140.74668246448922D+00-.18290924330699D-130.22811613709095D-13 + 17 a eigenvalue=0.21187802858147D+01 nsaos=24 +-.56601742321411D-16-.10860227040189D-140.66021851971858D-14-.78954491137893D-16 +-.24074447364424D-010.88893266832024D-15-.19335597929781D-15-.83117990726641D+00 +-.51839319054010D-14-.15883840624227D-140.52923961678968D-16-.28576678345098D-01 +-.13922756579672D-150.42619373324353D-150.36399445946852D+000.87343387038456D-01 +0.58214845113178D-150.50764578160546D+000.66711887673108D+00-.36399445946853D+00 +-.87343387038457D-010.26312387838997D-150.50764578160546D+00-.66711887673108D+00 + 18 a eigenvalue=0.26945505922435D+01 nsaos=24 +0.40708109494807D-130.24598800569193D-120.12985690809197D-12-.53974296847280D-16 +0.85951204034266D+00-.16295607269250D-12-.33539031826015D-150.88301202337650D-01 +-.33588567289879D-13-.22181022204529D-130.10668902818476D-140.20345626055613D+00 +-.52026873072822D-150.73687527727108D-13-.30367332588837D+00-.27551044835296D+00 +0.55655715169134D-150.69604945262905D+00-.55594116456079D+000.30367332588814D+00 +0.27551044835289D+000.50843021405162D-150.69604945262870D+000.55594116456054D+00 + 19 a eigenvalue=0.27176510267513D+01 nsaos=24 +-.16588820092587D+00-.99945193952679D+00-.52344731104577D+000.15672037151966D-15 +0.20618414328097D-120.66456145336336D+000.32685972434994D-160.19688900369935D-13 +0.13590668021358D+000.10554271708730D+000.15013012081909D-150.51739014615681D-13 +0.39054501515592D-15-.32512190464389D+000.45867391096027D+000.15359805730179D+00 +-.14965443479161D-15-.71665674826055D+000.50840495671581D+000.45867391096041D+00 +0.15359805730192D+00-.39205292724742D-150.71665674826089D+000.50840495671607D+00 + 20 a eigenvalue=0.33733592532446D+01 nsaos=24 +0.22755624831282D-150.71258340753663D-15-.35948891433102D-14-.20732266865401D-01 +-.12750573302267D-14-.97164843445435D-15-.32888493204382D+000.55279286549859D-15 +0.34425316330217D-14-.36901905142717D-140.10480262576768D+01-.20423361962664D-15 +0.51070259132757D-13-.50345605505722D-150.11025793993091D-140.80124573425752D-15 +0.44806473165281D+00-.28254579665515D-14-.10330007248899D-140.88050768932979D-15 +0.68336246492225D-150.44806473165285D+000.54077293858146D-15-.21647993727475D-14 + 21 a eigenvalue=0.34411237414673D+01 nsaos=24 +0.53192822054623D-150.13996745114927D-140.34349693228686D-14-.86316869590700D-17 +0.31850471695835D-15-.20573142798727D-140.16654356424378D-130.46426108773069D-15 +0.10426230191707D-14-.50540084270412D-14-.49629762676433D-130.18578397148602D-16 +0.10800287562576D+01-.39342715283525D-14-.21568033817254D-14-.10143050136781D-14 +-.41793747342746D+000.91295243934142D-15-.37009241157793D-14-.15588116734910D-14 +0.16202046215080D-160.41793747342742D+000.42392304944183D-15-.32373192668245D-14 + 22 a eigenvalue=0.36430496842950D+01 nsaos=24 +0.97507024193871D-02-.36371433785905D-010.69092797670314D+00-.54824537142921D-16 +0.81070772755306D-15-.91539399848722D-01-.13405362000469D-140.65764183302284D-15 +-.63228440121838D+000.11093653914301D+010.37039779444248D-14-.43152822442513D-14 +0.54937183620597D-140.12410652957705D+00-.41460111238906D+00-.77958126727897D-01 +0.10037618972589D-140.42653395341410D+000.32431263738099D+00-.41460111238905D+00 +-.77958126727903D-010.26804741086310D-14-.42653395341410D+000.32431263738099D+00 + 23 a eigenvalue=0.39753191131804D+01 nsaos=24 +-.10505320700232D+00-.43556594508788D+00-.20160326977196D+010.22346347474281D-17 +-.64474792692282D-150.50702572437772D+000.21452150403650D-150.16211532984090D-15 +0.90720369809066D+00-.53781429025627D-010.16210156873052D-150.72245862585548D-14 +0.32974244549390D-140.11664348964402D+010.13411201344339D+010.22934467967761D+00 +-.14964970714399D-14-.63709605204637D+000.55774501608247D+000.13411201344339D+01 +0.22934467967762D+000.68399970250407D-150.63709605204637D+000.55774501608247D+00 + 24 a eigenvalue=0.42883138980097D+01 nsaos=24 +-.62450045135165D-15-.38753722453322D-14-.13676343044167D-130.22294809465666D-18 +0.63174903813249D+000.26821535444033D-14-.21624795424114D-160.11712526555058D+01 +0.73974707652871D-14-.32585188074283D-140.51654558218011D-16-.13631868174156D+01 +-.68024657279390D-160.46442884260589D-14-.12558497055939D+01-.26558875371741D+00 +0.42876315874354D-160.67282687757641D+00-.52543344355950D+000.12558497055940D+01 +0.26558875371741D+000.15077412385046D-160.67282687757642D+000.52543344355950D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_6/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/time.stat new file mode 100644 index 0000000..cb02291 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_6/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.079s +user 0m0.048s +sys 0m0.020s + +gradient + ricc2 ended normally + +real 0m0.090s +user 0m0.062s +sys 0m0.026s + +statpt + statpt ended normally + +real 0m0.016s +user 0m0.009s +sys 0m0.007s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.034s +sys 0m0.017s + +gradient + ricc2 ended normally + +real 0m0.092s +user 0m0.061s +sys 0m0.029s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.010s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.051s +user 0m0.030s +sys 0m0.019s + +gradient + ricc2 ended normally + +real 0m0.092s +user 0m0.061s +sys 0m0.028s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.039s +user 0m0.026s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.091s +user 0m0.056s +sys 0m0.034s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.007s +sys 0m0.007s + +scf_energy + ridft ended normally + +real 0m0.038s +user 0m0.023s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.093s +user 0m0.060s +sys 0m0.030s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/control new file mode 100644 index 0000000..18636ce --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = -.63020295E-07 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000000 y -0.00000000000001 z -0.75786166906015 a.u. + | dipole | = 1.9263067806 debye +$last MP2 energy change= 0.59983917E-07 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.79648280422963E-06 +$subenergy Etot E1 Ej Ex En +-75.94080598252 -124.8702899073 0.000000000000 0.000000000000 10.25248268811 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/coord new file mode 100644 index 0000000..3d25217 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.08844422003181 o + 0.00000000000000 1.30482798684361 -0.87367978770459 h + 0.00000000000000 -1.30482798684361 -0.87367978770459 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.62119 + 2 f 1.0000000000000 stre 1 3 val= 1.62119 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.62119 + 2 k 1.0000000000000 stre 1 3 val= 1.62119 + 3 k 1.0000000000000 bend 3 2 1 val= 107.19307 + 4 f 1.0000000000000 stre 1 2 val= 1.62119 + 5 f 1.0000000000000 stre 1 3 val= 1.62119 + 3 non zero eigenvalues of BmBt + 1 0.885480843 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/energy new file mode 100644 index 0000000..413f5e1 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/energy @@ -0,0 +1,7 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.94033552414 76.2076210 -152.147957 -.1944090690854 + 2 -75.94059927288 76.2043420 -152.144941 -.1943069617658 + 3 -75.94080173525 76.1999590 -152.140761 -.1941847519542 + 4 -75.94080591950 76.1998089 -152.140615 -.1941807295278 + 5 -75.94080598252 76.1998030 -152.140609 -.1941806695439 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/gradient new file mode 100644 index 0000000..4b4fbe7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/gradient @@ -0,0 +1,37 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.1347445932 |dE/dxyz| = 0.291623 + 0.00000000000000 0.00000000000000 0.11153952029658 o + 0.00000000000000 1.27855946773410 -0.88522743783698 h + 0.00000000000000 -1.27855946773410 -0.88522743783698 h + -.59168139816588D-13 0.00000000000000D+00 -.18620267247443D+00 + 0.28226306116557D-13 -.12852409757108D+00 0.93101336237214D-01 + 0.30941833700031D-13 0.12852409757108D+00 0.93101336237221D-01 + cycle = 2 MP2 energy = -76.1349062346 |dE/dxyz| = 0.290528 + 0.00000000000000 0.00000000000000 0.10184663831399 o + 0.00000000000000 1.28976259601858 -0.88038099684568 h + 0.00000000000000 -1.28976259601858 -0.88038099684568 h + 0.99379534306473D-13 0.00000000000000D+00 -.18607083766473D+00 + -.49767367666102D-13 -.12742247524232D+00 0.93035418832349D-01 + -.49612166640370D-13 0.12742247524231D+00 0.93035418832352D-01 + cycle = 3 MP2 energy = -76.1349864872 |dE/dxyz| = 0.289152 + 0.00000000000000 0.00000000000000 0.08891166955391 o + 0.00000000000000 1.30431068010357 -0.87391351246564 h + 0.00000000000000 -1.30431068010357 -0.87391351246564 h + 0.52087095847916D-13 -.14910939304569D-13 -.18586475161609D+00 + -.24225642842857D-13 -.12607623979362D+00 0.92932375808075D-01 + -.27861453005059D-13 0.12607623979362D+00 0.92932375808080D-01 + cycle = 4 MP2 energy = -76.1349866490 |dE/dxyz| = 0.289105 + 0.00000000000000 0.00000000000000 0.08845078906199 o + 0.00000000000000 1.30482072114848 -0.87368307221968 h + 0.00000000000000 -1.30482072114848 -0.87368307221968 h + 0.00000000000000D+00 0.00000000000000D+00 -.18585775246806D+00 + 0.00000000000000D+00 -.12603028610662D+00 0.92928876234039D-01 + 0.00000000000000D+00 0.12603028610663D+00 0.92928876234032D-01 + cycle = 5 MP2 energy = -76.1349866521 |dE/dxyz| = 0.289103 + 0.00000000000000 0.00000000000000 0.08844422003181 o + 0.00000000000000 1.30482798684361 -0.87367978770459 h + 0.00000000000000 -1.30482798684361 -0.87367978770459 h + 0.00000000000000D+00 0.00000000000000D+00 -.18585610459027D+00 + 0.00000000000000D+00 -.12602991007418D+00 0.92928052295099D-01 + 0.00000000000000D+00 0.12602991007419D+00 0.92928052295103D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/hessapprox new file mode 100644 index 0000000..d845156 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.164368583854D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/job.last new file mode 100644 index 0000000..b5f3024 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/job.last @@ -0,0 +1,1106 @@ + +OPTIMIZATION CYCLE 4 +Thu 16 Dec 15:02:27 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:27.199 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.08845079 o 8.000 0 + 0.00000000 1.30482072 -0.87368307 h 1.000 0 + 0.00000000 -1.30482072 -0.87368307 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.01921324 + center of nuclear charge: 0.00000000 0.00000000 -0.10397598 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 4 has gradient of -0.156586746092678 + and value of 1.62119051359278 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 4 has gradient of -0.156586746092679 + and value of 1.62119051359278 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.08845078906199 + 2 h 0.00000000000000 1.30482072114848 -0.87368307221968 + 3 h 0.00000000000000 -1.30482072114848 -0.87368307221968 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000000 0.00000000000000 -0.18585775246806 + 2 h 0.00000000000000 -0.12603028610662 0.09292887623404 + 3 h 0.00000000000000 0.12603028610663 0.09292887623403 + ************************************************************************* + + norm of actual CARTESIAN gradient: 2.89105E-01 + norm of actual INTERNAL gradient: 2.48251E-06 + + ENERGY = -76.1349866490 a.u.; # of cycle = 4 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 241682162369948. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000015 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 1.510329E-05 + Iteration 2 residual norm 6.537331E-11 + Transformation converged + Residual norm: 6.537331E-11 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000002 0.0000010 + RMS of displacement yes 0.0000087 0.0005000 + RMS of gradient yes 0.0000014 0.0005000 + MAX displacement yes 0.0000151 0.0010000 + MAX gradient yes 0.0000025 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:27.205 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:27.226 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.08844422 o 8.000 0 + 0.00000000 1.30482799 -0.87367979 h 1.000 0 + 0.00000000 -1.30482799 -0.87367979 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.01921871 + center of nuclear charge: 0.00000000 0.00000000 -0.10398058 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 10.2524826881 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.940805982465 -124.87028838 38.676999706 0.000D+00 0.133D-09 + exK = -9.07393692246 Coul = 47.7509366286 + current damping = 0.300 + + max. resid. norm for Fia-block= 4.556D-06 for orbital 4a + max. resid. fock norm = 1.323D-05 for orbital 23a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.940805982512 -124.87028970 38.677001026 0.624D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.68268E-05 + max. resid. norm for Fia-block= 2.290D-06 for orbital 4a + max. resid. fock norm = 3.109D-06 for orbital 23a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.940805982520 -124.87028991 38.677001237 0.300D-06 0.641D-10 + current damping = 0.150 + + Norm of current diis error: 0.22225E-05 + max. resid. norm for Fia-block= 7.915D-07 for orbital 4a + max. resid. fock norm = 7.965D-07 for orbital 4a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.94080598252 | + ------------------------------------------ + : kinetic energy = 76.19980299316 : + : potential energy = -152.14060897568 : + : virial theorem = 2.00341051174 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.52787 -1.37459 -0.76768 -0.58138 -0.50663 + eV -558.5961 -37.4047 -20.8897 -15.8203 -13.7862 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.19050 0.26706 0.88970 0.97252 1.17362 + eV 5.1837 7.2671 24.2103 26.4638 31.9360 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 -0.000000 -0.000000 + y 0.000000 0.000000 0.000000 + z -1.039806 0.261530 -0.778276 + + | dipole moment | = 0.7783 a.u. = 1.9782 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -5.065785 -5.065785 + yy 3.405152 -6.569221 -3.164069 + zz 1.589212 -5.840689 -4.251477 + xy 0.000000 -0.000000 -0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 0.000000 0.000000 + + 1/3 trace= -4.160444 + anisotropy= 1.652586 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.50662866 H = -13.78607 eV + LUMO : 0.19049501 H = +5.18364 eV + HOMO-LUMO gap: 0.69712366 H = +18.96971 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:27.258 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:27.276 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.08844422 o 8.000 0 + 0.00000000 1.30482799 -0.87367979 h 1.000 0 + 0.00000000 -1.30482799 -0.87367979 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.01921871 + center of nuclear charge: 0.00000000 0.00000000 -0.10398058 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5279 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.9408059825200 + Maximum orbital residual is 0.7964828042296E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.134986652064 + EMP2 from traces: -76.134986652064 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.77E-01 ( 1) + 2 1 0.00 0.27E-01 ( 1) + 3 1 0.00 0.46E-02 ( 1) + 4 1 0.00 0.69E-03 ( 1) + -------------------------------------------- + converged in 4 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.77E-03 ( 1) + 2 1 0.00 0.16E-03 ( 1) + 3 1 0.00 0.38E-04 ( 1) + 4 1 0.00 0.12E-04 ( 1) + 5 1 0.00 0.30E-05 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9878 1.9753 1.9741 1.9731 | + | 6 - 10 | 0.0183 0.0169 0.0160 0.0103 0.0055 | + | 11 - 14 | 0.0053 0.0048 0.0042 0.0041 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.34 % ( 5 a ) + virtual : 0.92 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9878 1.9753 1.9742 1.9733 | + | 6 - 10 | 0.0183 0.0168 0.0160 0.0103 0.0055 | + | 11 - 14 | 0.0053 0.0048 0.0042 0.0041 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.33 % ( 5 a ) + virtual : 0.92 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.1349866521 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 1.657 3.432 5.090 in a.u. + + rotational constants + 36.32397 17.53921 11.82800 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.77307390 | 0.26673192 | -1.03980582 | + | zdiplen (relax) | -0.75786167 | 0.28194415 | -1.03980582 | + | | | | | + | xxqudlen (unrel) | -5.08903593 | -5.08903593 | 0.00000000 | + | xxqudlen (relax) | -5.10167526 | -5.10167526 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xyqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.20163640 | -6.60678855 | 3.40515215 | + | yyqudlen (relax) | -3.25413733 | -6.65928948 | 3.40515215 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.28185533 | -5.87106711 | 1.58921178 | + | zzqudlen (relax) | -4.31373059 | -5.90294238 | 1.58921178 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z -0.75786167 + + | dipole moment | = 0.75786167 a.u. = 1.92629221 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.31774130 -0.00000000 0.00000000 + y 1.45356560 0.00000000 + z -0.13582430 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, -0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.31774130 a.u. + < Q(y'y') > = 1.45356560 a.u. + < Q(z'z') > = -0.13582430 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.10167526 0.00000000 -0.00000000 + y 6.65928948 -0.00000000 + z 5.90294238 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.10167526 a.u. + < y'y'> = 6.65928948 a.u. + < z'z'> = 5.90294238 a.u. + + Isotropic second moment: alpha = 5.88796904 a.u. + + Anisotropy of second moment: beta = 1.34912045 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y -0.00000000 + z -0.77307390 + + | dipole moment | = 0.77307390 a.u. = 1.96495783 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.34729007 -0.00000000 0.00000000 + y 1.48380924 0.00000000 + z -0.13651916 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, -0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.34729007 a.u. + < Q(y'y') > = 1.48380924 a.u. + < Q(z'z') > = -0.13651916 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.08903593 0.00000000 -0.00000000 + y 6.60678855 -0.00000000 + z 5.87106711 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 5.08903593 a.u. + < y'y'> = 6.60678855 a.u. + < z'z'> = 5.87106711 a.u. + + Isotropic second moment: alpha = 5.85563053 a.u. + + Anisotropy of second moment: beta = 1.31461625 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.0000000D+00 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 -0.1260299D+00 0.1260299D+00 +dE/dz -0.1858561D+00 0.9292805D-01 0.9292805D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.933D-14,-.684D-13) + resulting MOMENT (mx,my,mz) = (0.236D-14,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.18585610 (atom 1 o ) + gradient norm : 0.28910347 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.09 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:27.360 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.1618E-06 threshold = 0.1000E-05 + geom. gradient : actual value = 0.2483E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 4 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/job.start new file mode 100644 index 0000000..c1730eb --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:26 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/jobex.out new file mode 100644 index 0000000..057ceee --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/jobex.out @@ -0,0 +1,4 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/mos new file mode 100644 index 0000000..d53eaf7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.9408059825 a.u. +# + 1 a eigenvalue=-.20527868492500D+02 nsaos=24 +0.99001222848428D+00-.35799344897368D-010.95769574515429D-020.24362218126371D-16 +-.35464378930456D-150.35899901043417D-02-.18237521480513D-160.19654423855654D-15 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+0.50572633538554D+000.20220813613411D-160.14394055174535D-150.18871110503014D+00 +-.11466497789383D-14-.27402621243234D-16-.66260938614571D-16-.30959809989065D-01 +0.22220112563018D-15-.84290203883673D-150.34928960291289D+000.63659741280259D-01 +-.73974855804919D-16-.21010401712220D-010.30642510103691D-01-.34928960291289D+00 +-.63659741280260D-010.14218815293838D-15-.21010401712221D-01-.30642510103692D-01 + 4 a eigenvalue=-.58138135253818D+00 nsaos=24 +0.98005535425330D-010.20658588843465D+000.35587867509577D+00-.21346230746186D-14 +0.54994439957609D-150.55970836689598D+00-.15706263933669D-140.14731554666999D-14 +0.35685576129142D+00-.18720236364044D-01-.22162823027109D-150.87979406407173D-16 +0.69213579174514D-150.44867380945651D-02-.19582221358980D+00-.34671772998037D-01 +-.29461620179354D-150.29073037244895D-010.12222334448386D-01-.19582221358980D+00 +-.34671772998032D-010.24198993429521D-15-.29073037244894D-010.12222334448386D-01 + 5 a eigenvalue=-.50662865544932D+00 nsaos=24 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+0.21454463639686D-140.14264197462088D-13-.28643211934243D-13-.21064410498819D+00 +0.76498986537884D-18-.56270092751998D-15-.50873203965461D+000.53173319121012D-15 +0.11821517072533D-130.12751843851688D-14-.19249373678392D+00-.18537165503789D-16 +-.98590569302254D-15-.51570076334273D-150.70750696967714D-140.51340225473706D-14 +0.75634353559786D+00-.31906985734076D-14-.32387287296487D-140.71533490936249D-14 +0.56531385475567D-140.75634353559787D+000.30311040136177D-14-.24900871295475D-14 + 17 a eigenvalue=0.21677802094610D+01 nsaos=24 +-.68475851312076D-15-.32411870441985D-14-.48376677739877D-14-.11207585845954D-15 +-.32086015989190D-010.31245143874249D-14-.26166951987193D-15-.88851498554754D+00 +0.17487433027760D-14-.28321640764966D-140.41400447449870D-16-.34854029728947D-01 +0.30853297220913D-150.15448239154089D-140.39126063186272D+000.10427445942093D+00 +0.31306372767293D-150.55188727730291D+000.66113084728795D+00-.39126063186271D+00 +-.10427445942092D+000.47174629100674D-150.55188727730292D+00-.66113084728794D+00 + 18 a eigenvalue=0.28338936490220D+01 nsaos=24 +-.16903328379554D+00-.12006685933359D+01-.40448019370487D+000.12758891165809D-14 +-.32086431650840D-130.67683875857251D+000.58841820305133D-140.31276233385480D-14 +0.84754429316562D-010.13759400150782D+00-.16653345369377D-13-.86659256833803D-14 +-.18041124150159D-15-.38535847100537D+000.49059981352285D+000.12646963728902D+00 +-.72719608112948D-14-.72832704621051D+000.49847508357491D+000.49059981352282D+00 +0.12646963728901D+00-.75772721430667D-140.72832704621046D+000.49847508357487D+00 + 19 a eigenvalue=0.28460654160650D+01 nsaos=24 +-.48554707521794D-14-.35660307859652D-13-.18436437189477D-130.16887930299728D-16 +0.92224508274167D+000.21241053448756D-130.25907860687527D-160.87498267467489D-01 +0.50550878035712D-140.37002314346051D-14-.12596806461824D-150.26703379361636D+00 +0.81791955663647D-16-.15118072962050D-13-.37841366331078D+00-.25688792958123D+00 +-.17215070042593D-150.70412410182751D+00-.58364190809565D+000.37841366331081D+00 +0.25688792958124D+00-.44844976990756D-160.70412410182756D+000.58364190809568D+00 + 20 a eigenvalue=0.34064898582262D+01 nsaos=24 +-.28421275749535D-14-.18495188019996D-13-.62077079587830D-14-.59790615742304D-01 +0.13567057741581D-150.11482134687490D-13-.35965352348294D+000.57427634081081D-15 +-.66873589998906D-150.28033131371785D-140.10633592892641D+010.54710064858308D-17 +-.10609568779074D-13-.70174443513038D-140.54648126301959D-140.41107525369788D-14 +0.48646643162910D+00-.10065976914844D-130.73423390848162D-140.60632922294079D-14 +0.39374970298156D-140.48646643162909D+000.10116121265322D-130.78964612626464D-14 + 21 a eigenvalue=0.35106886837988D+01 nsaos=24 +-.91072982488782D-16-.10755285551056D-150.24702462297910D-140.25535129566379D-14 +0.21918089240948D-16-.74940054162198D-15-.18318679906315D-140.46762110861377D-15 +-.27478019859473D-140.18110513089198D-140.10507220093992D-130.14118747836357D-15 +0.11106585093629D+01-.12418451683649D-14-.26437185773887D-14-.21120258320018D-15 +-.45971625411454D+000.11076209394112D-14-.17246946058813D-15-.25222879340703D-14 +-.20643209364124D-150.45971625411455D+00-.10382320003721D-140.80699878203527D-15 + 22 a eigenvalue=0.36998552351567D+01 nsaos=24 +0.25903380086254D-010.79661586111181D-010.90859877283107D+000.10338009936242D-15 +0.15298309730779D-14-.19938061710364D+000.33223159913543D-15-.56276304101882D-14 +-.73903256725527D+000.11335168377498D+01-.73670378372845D-150.20105270963501D-15 +-.17943540249833D-140.40100659836977D-01-.57215536739632D+00-.10850807116305D+00 +0.52031939826748D-150.50642190387961D+000.31727177243132D+00-.57215536739632D+00 +-.10850807116306D+00-.15411964182297D-14-.50642190387960D+000.31727177243131D+00 + 23 a eigenvalue=0.40878710337542D+01 nsaos=24 +-.13123361074417D+00-.76026615953419D+00-.21297207256828D+01-.14956764021865D-15 +-.73898673343314D-140.60594543862941D+00-.60947609097745D-15-.77786165630888D-14 +0.88253447388109D+000.90990439371219D-010.86412459898375D-150.15666333548933D-13 +0.11801941956886D-140.11880681063050D+010.15388241638081D+010.23215052017281D+00 +0.21448858483855D-15-.67146812987017D+000.63174396905006D+000.15388241638080D+01 +0.23215052017282D+000.12158532365727D-140.67146812987015D+000.63174396905005D+00 + 24 a eigenvalue=0.43313682566632D+01 nsaos=24 +-.96503194574887D-15-.47506450060787D-14-.30414903591129D-13-.33596086229967D-17 +0.78659304221184D+000.66444577708967D-140.33945706755282D-160.12663993199220D+01 +0.12168109980286D-130.11754395884303D-14-.32755761798036D-16-.13720232685443D+01 +0.52837187576411D-160.12678486826915D-13-.14755138742071D+01-.28244135909963D+00 +-.60365825846578D-160.74312423337442D+00-.52908923479797D+000.14755138742072D+01 +0.28244135909964D+00-.17661086626940D-160.74312423337444D+000.52908923479798D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_7/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/time.stat new file mode 100644 index 0000000..0213c84 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_7/time.stat @@ -0,0 +1,102 @@ +scf_energy + ridft ended normally + +real 0m0.083s +user 0m0.046s +sys 0m0.023s + +gradient + ricc2 ended normally + +real 0m0.089s +user 0m0.058s +sys 0m0.029s + +statpt + statpt ended normally + +real 0m0.020s +user 0m0.014s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.036s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.091s +user 0m0.067s +sys 0m0.023s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.037s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.093s +user 0m0.067s +sys 0m0.024s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.045s +user 0m0.031s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.093s +user 0m0.056s +sys 0m0.035s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.042s +user 0m0.026s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.093s +user 0m0.065s +sys 0m0.025s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/control new file mode 100644 index 0000000..e0ce55d --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = 0.17133971E-07 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000001 z -0.72491208055783 a.u. + | dipole | = 1.8425566474 debye +$last MP2 energy change= -.93807095E-08 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.45186459861350E-06 +$subenergy Etot E1 Ej Ex En +-75.90348880133 -125.9106917309 0.000000000000 0.000000000000 10.88066218430 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/coord new file mode 100644 index 0000000..336331c --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.06530691758943 o + 0.00000000000000 1.24821949554701 -0.81376864281413 h + 0.00000000000000 -1.24821949554701 -0.81376864281413 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.52670 + 2 f 1.0000000000000 stre 1 3 val= 1.52670 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.52670 + 2 k 1.0000000000000 stre 1 3 val= 1.52670 + 3 k 1.0000000000000 bend 3 2 1 val= 109.68871 + 4 f 1.0000000000000 stre 1 2 val= 1.52670 + 5 f 1.0000000000000 stre 1 3 val= 1.52670 + 3 non zero eigenvalues of BmBt + 1 0.938436367 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/energy new file mode 100644 index 0000000..97b2790 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/energy @@ -0,0 +1,8 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.90237274923 76.5000663 -152.402439 -.1911708997079 + 2 -75.90302785619 76.4943302 -152.397358 -.1910233446949 + 3 -75.90347755007 76.4860970 -152.389575 -.1908542516220 + 4 -75.90348841435 76.4855520 -152.389040 -.1908446656471 + 5 -75.90348881846 76.4855284 -152.389017 -.1908442948498 + 6 -75.90348880133 76.4855254 -152.389014 -.1908443042305 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/gradient new file mode 100644 index 0000000..9b595a7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/gradient @@ -0,0 +1,44 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.0935436489 |dE/dxyz| = 0.522460 + 0.00000000000000 0.00000000000000 0.10503876842117 o + 0.00000000000000 1.20404240117688 -0.83363456823000 h + 0.00000000000000 -1.20404240117688 -0.83363456823000 h + 0.00000000000000D+00 0.00000000000000D+00 -.33283144807132D+00 + 0.00000000000000D+00 -.23108396595959D+00 0.16641572403568D+00 + 0.00000000000000D+00 0.23108396595959D+00 0.16641572403568D+00 + cycle = 2 MP2 energy = -76.0940512009 |dE/dxyz| = 0.518295 + 0.00000000000000 0.00000000000000 0.08940133450885 o + 0.00000000000000 1.22196695521327 -0.82581585127384 h + 0.00000000000000 -1.22196695521327 -0.82581585127384 h + -.15668515539817D-13 0.00000000000000D+00 -.32916259623546D+00 + 0.00000000000000D+00 -.23033381967334D+00 0.16458129811771D+00 + 0.10893068487132D-13 0.23033381967334D+00 0.16458129811771D+00 + cycle = 3 MP2 energy = -76.0943318017 |dE/dxyz| = 0.512455 + 0.00000000000000 0.00000000000000 0.06688046541928 o + 0.00000000000000 1.24655385866611 -0.81455541672906 h + 0.00000000000000 -1.24655385866611 -0.81455541672906 h + 0.25192794161914D-13 0.00000000000000D+00 -.32371527019505D+00 + -.15566960974627D-13 -.22958996913882D+00 0.16185763509754D+00 + 0.00000000000000D+00 0.22958996913882D+00 0.16185763509754D+00 + cycle = 4 MP2 energy = -76.0943330800 |dE/dxyz| = 0.512069 + 0.00000000000000 0.00000000000000 0.06536646579688 o + 0.00000000000000 1.24815657907779 -0.81379841691786 h + 0.00000000000000 -1.24815657907779 -0.81379841691786 h + 0.14449636992996D-13 0.00000000000000D+00 -.32334236039420D+00 + 0.00000000000000D+00 -.22955285413741D+00 0.16167118019711D+00 + 0.00000000000000D+00 0.22955285413740D+00 0.16167118019711D+00 + cycle = 5 MP2 energy = -76.0943331133 |dE/dxyz| = 0.512054 + 0.00000000000000 0.00000000000000 0.06530421760523 o + 0.00000000000000 1.24822234777825 -0.81376729282203 h + 0.00000000000000 -1.24822234777825 -0.81376729282203 h + 0.00000000000000D+00 0.00000000000000D+00 -.32332818481881D+00 + 0.00000000000000D+00 -.22955089405724D+00 0.16166409240940D+00 + 0.00000000000000D+00 0.22955089405723D+00 0.16166409240941D+00 + cycle = 6 MP2 energy = -76.0943331056 |dE/dxyz| = 0.512052 + 0.00000000000000 0.00000000000000 0.06530691758943 o + 0.00000000000000 1.24821949554701 -0.81376864281413 h + 0.00000000000000 -1.24821949554701 -0.81376864281413 h + -.11698035705636D-13 0.00000000000000D+00 -.32332603488761D+00 + 0.00000000000000D+00 -.22955175029845D+00 0.16166301744382D+00 + 0.00000000000000D+00 0.22955175029845D+00 0.16166301744382D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/hessapprox new file mode 100644 index 0000000..c485cab --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.166711069409D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/job.last new file mode 100644 index 0000000..aead745 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/job.last @@ -0,0 +1,1108 @@ + +OPTIMIZATION CYCLE 5 +Thu 16 Dec 15:02:28 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:28.526 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.06530422 o 8.000 0 + 0.00000000 1.24822235 -0.81376729 h 1.000 0 + 0.00000000 -1.24822235 -0.81376729 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.03306503 + center of nuclear charge: 0.00000000 0.00000000 -0.11051008 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 5 has gradient of -0.280764833511127 + and value of 1.52670421167229 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 5 has gradient of -0.280764833511126 + and value of 1.52670421167229 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.06530421760523 + 2 h 0.00000000000000 1.24822234777825 -0.81376729282203 + 3 h 0.00000000000000 -1.24822234777825 -0.81376729282203 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000000 0.00000000000000 -0.32332818481881 + 2 h 0.00000000000000 -0.22955089405724 0.16166409240940 + 3 h 0.00000000000000 0.22955089405723 0.16166409240941 + ************************************************************************* + + norm of actual CARTESIAN gradient: 5.12054E-01 + norm of actual INTERNAL gradient: 1.08182E-06 + + ENERGY = -76.0943331133 a.u.; # of cycle = 5 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 924471450734517. 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000006 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 6.489190E-06 + Iteration 2 residual norm 1.136464E-11 + Transformation converged + Residual norm: 1.136464E-11 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000000 0.0000010 + RMS of displacement yes 0.0000037 0.0005000 + RMS of gradient yes 0.0000006 0.0005000 + MAX displacement yes 0.0000065 0.0010000 + MAX gradient yes 0.0000011 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:28.532 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:28.551 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.06530692 o 8.000 0 + 0.00000000 1.24821950 -0.81376864 h 1.000 0 + 0.00000000 -1.24821950 -0.81376864 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.03306278 + center of nuclear charge: 0.00000000 0.00000000 -0.11050819 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 10.8806621843 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.903488801338 -125.91069136 39.126540374 0.000D+00 0.133D-09 + exK = -9.13905614023 Coul = 48.2655965146 + current damping = 0.300 + + max. resid. norm for Fia-block= 2.321D-06 for orbital 4a + max. resid. fock norm = 2.338D-06 for orbital 4a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.903488801351 -125.91069149 39.126540505 0.296D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.39482E-05 + max. resid. norm for Fia-block= 1.250D-06 for orbital 4a + max. resid. fock norm = 1.255D-06 for orbital 4a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.903488801326 -125.91069173 39.126540745 0.154D-06 0.634D-10 + current damping = 0.150 + + Norm of current diis error: 0.13354E-05 + max. resid. norm for Fia-block= 4.519D-07 for orbital 3a + max. resid. fock norm = 4.519D-07 for orbital 3a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.90348880133 | + ------------------------------------------ + : kinetic energy = 76.48552542045 : + : potential energy = -152.38901422178 : + : virial theorem = 2.00766811418 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.51806 -1.40612 -0.80678 -0.58582 -0.51203 + eV -558.3293 -38.2627 -21.9538 -15.9410 -13.9331 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.19699 0.27078 0.95005 1.02486 1.16429 + eV 5.3603 7.3684 25.8525 27.8881 31.6821 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 -0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -1.105082 0.365474 -0.739608 + + | dipole moment | = 0.7396 a.u. = 1.8799 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -4.979043 -4.979043 + yy 3.116104 -6.297655 -3.181551 + zz 1.358559 -5.611484 -4.252926 + xy 0.000000 0.000000 0.000000 + xz 0.000000 -0.000000 -0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.137840 + anisotropy= 1.566217 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.51202887 H = -13.93302 eV + LUMO : 0.19698540 H = +5.36025 eV + HOMO-LUMO gap: 0.70901428 H = +19.29327 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:28.580 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:28.599 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.06530692 o 8.000 0 + 0.00000000 1.24821950 -0.81376864 h 1.000 0 + 0.00000000 -1.24821950 -0.81376864 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.03306278 + center of nuclear charge: 0.00000000 0.00000000 -0.11050819 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5181 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.9034888013300 + Maximum orbital residual is 0.4518645986135E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.094333105561 + EMP2 from traces: -76.094333105561 + Delta : -0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.88E-01 ( 1) + 2 1 0.00 0.26E-01 ( 1) + 3 1 0.00 0.34E-02 ( 1) + 4 1 0.00 0.71E-03 ( 1) + -------------------------------------------- + converged in 4 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.79E-03 ( 1) + 2 1 0.00 0.14E-03 ( 1) + 3 1 0.00 0.26E-04 ( 1) + 4 1 0.00 0.77E-05 ( 1) + -------------------------------------------- + converged in 4 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9884 1.9759 1.9755 1.9752 | + | 6 - 10 | 0.0162 0.0154 0.0153 0.0100 0.0055 | + | 11 - 14 | 0.0054 0.0049 0.0042 0.0041 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.24 % ( 5 a ) + virtual : 0.81 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9884 1.9759 1.9756 1.9753 | + | 6 - 10 | 0.0162 0.0154 0.0153 0.0100 0.0055 | + | 11 - 14 | 0.0054 0.0049 0.0042 0.0041 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.23 % ( 5 a ) + virtual : 0.81 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.0943331056 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 1.384 3.141 4.524 in a.u. + + rotational constants + 43.51139 19.16614 13.30533 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.73579857 | 0.36928337 | -1.10508194 | + | zdiplen (relax) | -0.72491208 | 0.38016986 | -1.10508194 | + | | | | | + | xxqudlen (unrel) | -5.00189558 | -5.00189558 | 0.00000000 | + | xxqudlen (relax) | -5.01418796 | -5.01418796 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.21626045 | -6.33236427 | 3.11610382 | + | yyqudlen (relax) | -3.26473344 | -6.38083725 | 3.11610382 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.28134642 | -5.63990517 | 1.35855876 | + | zzqudlen (relax) | -4.30964457 | -5.66820332 | 1.35855876 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.72491208 + + | dipole moment | = 0.72491208 a.u. = 1.84254271 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.22699896 0.00000000 -0.00000000 + y 1.39718283 -0.00000000 + z -0.17018387 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.22699896 a.u. + < Q(y'y') > = 1.39718283 a.u. + < Q(z'z') > = -0.17018387 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.01418796 -0.00000000 0.00000000 + y 6.38083725 0.00000000 + z 5.66820332 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.01418796 a.u. + < y'y'> = 6.38083725 a.u. + < z'z'> = 5.66820332 a.u. + + Isotropic second moment: alpha = 5.68774285 a.u. + + Anisotropy of second moment: beta = 1.18391585 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.73579857 + + | dipole moment | = 0.73579857 a.u. = 1.87021341 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.25309215 0.00000000 -0.00000000 + y 1.42536055 -0.00000000 + z -0.17226840 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, -0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < Q(x'x') > = -1.25309215 a.u. + < Q(y'y') > = 1.42536055 a.u. + < Q(z'z') > = -0.17226840 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 5.00189558 -0.00000000 0.00000000 + y 6.33236427 0.00000000 + z 5.63990517 + + + principal axes of tensor: + + x' = ( 1.0000000, 0.0000000, 0.0000000 ) + y' = ( 0.0000000, 1.0000000, 0.0000000 ) + z' = ( 0.0000000, 0.0000000, 1.0000000 ) + + < x'x'> = 5.00189558 a.u. + < y'y'> = 6.33236427 a.u. + < z'z'> = 5.63990517 a.u. + + Isotropic second moment: alpha = 5.65805501 a.u. + + Anisotropy of second moment: beta = 1.15254127 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx -0.1169804D-13 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 -0.2295518D+00 0.2295518D+00 +dE/dz -0.3233260D+00 0.1616630D+00 0.1616630D+00 + + resulting FORCE (fx,fy,fz) = (-.117D-13,0.888D-15,0.235D-13) + resulting MOMENT (mx,my,mz) = (0.183D-14,-.764D-15,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.32332603 (atom 1 o ) + gradient norm : 0.51205234 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.09 seconds + total wall-time : 0.09 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:28.681 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.3330E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.1082E-05 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/job.start new file mode 100644 index 0000000..f10355f --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:27 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/jobex.out new file mode 100644 index 0000000..849b12e --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/jobex.out @@ -0,0 +1,5 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/mos new file mode 100644 index 0000000..51232e7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.9034888013 a.u. +# + 1 a eigenvalue=-.20518063110171D+02 nsaos=24 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+0.71104096877312D-02-.84701537959971D-160.39716011470083D-010.15959994729187D-01 + 3 a eigenvalue=-.80678079364469D+00 nsaos=24 +-.74824855225263D-15-.43588823696379D-14-.20649841632682D-14-.10378844998089D-15 +0.51512535272074D+00-.70346509764588D-15-.72480590249025D-170.16522180418732D+00 +-.17321822726053D-17-.17433663212900D-150.24256327590020D-17-.34326972370654D-01 +-.17530665520642D-150.12917109510701D-140.36091125800032D+000.54619139762791D-01 +-.26520033537803D-16-.20152203586396D-010.30086521183942D-01-.36091125800032D+00 +-.54619139762791D-01-.80631530721537D-16-.20152203586393D-01-.30086521183938D-01 + 4 a eigenvalue=-.58581623835784D+00 nsaos=24 +0.97087396728790D-010.20578538591026D+000.36208469849204D+00-.19629167255163D-14 +0.12083904190493D-140.56726344850676D+00-.14354017863531D-140.35426279121201D-14 +0.35797328722281D+00-.18982111535612D-010.82133221730237D-15-.13167876684198D-14 +-.58369723482900D-150.50527890640221D-02-.18876037225852D+00-.26406714436940D-01 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+0.32079453438118D-15-.42541939340483D-150.41274881305915D+000.12951248871550D+00 +0.15242484395979D-150.60490844202277D+000.65468578727968D+00-.41274881305915D+00 +-.12951248871550D+000.46376011542474D-150.60490844202276D+00-.65468578727967D+00 + 18 a eigenvalue=0.29490028080716D+01 nsaos=24 +-.16500324603858D+00-.13910710702911D+01-.24041682241642D+00-.72858385991026D-16 +-.60241244094874D-130.66250585179944D+000.20816681711722D-14-.37010325359965D-14 +0.13932297434498D-010.18534961095122D+00-.43021142204225D-14-.25378571407946D-13 +-.32196467714130D-14-.46427680703351D+000.49500161466242D+000.93068095810570D-01 +-.49960036108132D-15-.72495850292331D+000.48859740020544D+000.49500161466237D+00 +0.93068095810537D-01-.39412917374193D-140.72495850292322D+000.48859740020536D+00 + 19 a eigenvalue=0.30103989019511D+01 nsaos=24 +-.97528059604293D-14-.84091893857265D-13-.17878746354115D-13-.26410036280397D-15 +0.96177398316011D+000.41280657642942D-13-.54015842016288D-150.63629570097756D-01 +0.26878927655722D-140.14670487226610D-130.10887408674091D-140.36739818214983D+00 +0.67996259221524D-15-.31671544413159D-13-.42913849290749D+00-.23225302308302D+00 +0.50470248755154D-150.69885369308214D+00-.60410602305112D+000.42913849290755D+00 +0.23225302308303D+000.12401197874719D-140.69885369308223D+000.60410602305118D+00 + 20 a eigenvalue=0.34356956362233D+01 nsaos=24 +-.97582261281842D-15-.68564403286897D-14-.35069603471216D-14-.11002188412603D+00 +-.12624483977739D-140.27236784876095D-14-.39112250018515D+00-.94115524835320D-16 +0.14690939437179D-14-.54275160754624D-150.10794384916564D+01-.33007010482016D-15 +-.38136160895874D-13-.23711467630940D-140.43142572847543D-140.65773124793833D-15 +0.52828960117608D+00-.48074608530180D-140.23743485476346D-140.33957212042246D-14 +0.49260725706879D-150.52828960117604D+000.26648605197521D-140.71264608797472D-15 + 21 a eigenvalue=0.35855700670542D+01 nsaos=24 +-.37110885111463D-15-.34956846445278D-140.51165668923936D-14-.34636075870314D-14 +-.27700010254289D-150.16750923564901D-14-.11880296720010D-13-.31847083564046D-15 +-.23761374812192D-140.25392014879611D-140.36474146467734D-13-.20133464936466D-15 +0.11486979167261D+01-.21953874265387D-14-.99074394521725D-15-.13122776519950D-14 +-.50678035127614D+00-.14207385268250D-140.16553598769509D-14-.14020902494583D-14 +-.79743069786309D-150.50678035127617D+00-.29208406526759D-150.12723112494117D-14 + 22 a eigenvalue=0.37515251878791D+01 nsaos=24 +0.42676280307936D-010.24757775368234D+000.10551080744245D+01-.41087486751877D-15 +0.90379093098392D-15-.31600279528543D+00-.32616095001732D-150.15196177649557D-14 +-.80602340348495D+000.11481297043420D+010.11965213823722D-14-.40713959981176D-14 +-.23146824284672D-140.16827804700787D-01-.70442372164635D+00-.13139605793715D+00 +0.11710833027435D-140.57866728706321D+000.32535844094523D+00-.70442372164635D+00 +-.13139605793715D+00-.11476796930853D-15-.57866728706321D+000.32535844094524D+00 + 23 a eigenvalue=0.42297968813887D+01 nsaos=24 +-.15970370061228D+00-.11751872397629D+01-.22922439760850D+010.85757666083824D-16 +0.73382208106267D-140.71056952683395D+00-.16402876622407D-150.10041565848821D-13 +0.87973892176627D+000.20517962143668D+000.10604819593918D-15-.10264499308945D-13 +0.56981405150444D-150.11985034807742D+010.18049842730267D+010.23697071335034D+00 +-.20521848315662D-15-.73633291868674D+000.70613242611385D+000.18049842730267D+01 +0.23697071335035D+000.48726085673282D-150.73633291868676D+000.70613242611386D+00 + 24 a eigenvalue=0.43814140868691D+01 nsaos=24 +0.10363757536620D-140.84131669048273D-140.15361869356569D-13-.45358039643059D-16 +0.96513659845820D+00-.60947258926522D-14-.70400022873549D-160.13694348546568D+01 +-.44483119189516D-14-.50080251376891D-140.11177263579753D-15-.13638280621452D+01 +0.27824390693768D-17-.77732499308512D-14-.17334753835042D+01-.30606327025301D+00 +0.97050346038923D-160.82711850168699D+00-.53512457481840D+000.17334753835042D+01 +0.30606327025301D+000.11375214663372D-150.82711850168698D+000.53512457481839D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_8/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/time.stat new file mode 100644 index 0000000..1471646 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_8/time.stat @@ -0,0 +1,124 @@ +scf_energy + ridft ended normally + +real 0m0.081s +user 0m0.045s +sys 0m0.022s + +gradient + ricc2 ended normally + +real 0m0.087s +user 0m0.055s +sys 0m0.030s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.012s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.036s +sys 0m0.015s + +gradient + ricc2 ended normally + +real 0m0.089s +user 0m0.057s +sys 0m0.029s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.057s +user 0m0.036s +sys 0m0.020s + +gradient + ricc2 ended normally + +real 0m0.090s +user 0m0.064s +sys 0m0.023s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.044s +user 0m0.028s +sys 0m0.016s + +gradient + ricc2 ended normally + +real 0m0.091s +user 0m0.055s +sys 0m0.033s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.039s +user 0m0.027s +sys 0m0.011s + +gradient + ricc2 ended normally + +real 0m0.089s +user 0m0.060s +sys 0m0.027s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.038s +user 0m0.026s +sys 0m0.011s + +gradient + ricc2 ended normally + +real 0m0.090s +user 0m0.064s +sys 0m0.024s + + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/auxbasis b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/auxbasis new file mode 100644 index 0000000..aea2390 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/auxbasis @@ -0,0 +1,126 @@ +$cbas +* +o def2-SVP +# o (8s6p5d3f) / [6s5p4d1f] {311111/21111/2111/3} +* + 3 s + 364.91291000 0.58060367000 + 77.387094000 1.4017984900 + 24.301706000 0.34994578000 + 1 s + 8.4369545000 1.0000000000 + 1 s + 3.1527941000 1.0000000000 + 1 s + 1.5775430000 1.0000000000 + 1 s + 0.78178244000 1.0000000000 + 1 s + 0.31652679000 1.0000000000 + 2 p + 56.735948000 1.0602441000 + 14.997217000 1.2003825800 + 1 p + 5.6428116000 1.0000000000 + 1 p + 2.4069219800 1.0000000000 + 1 p + 1.0264059600 1.0000000000 + 1 p + 0.43769977000 1.0000000000 + 2 d + 12.446821000 1.1371699500 + 6.1216917000 0.77017590000 + 1 d + 2.7102949000 1.0000000000 + 1 d + 1.1524061000 1.0000000000 + 1 d + 0.41386174000 1.0000000000 + 3 f + 4.7793539000 0.25251741000 + 2.3204642000 1.7867127800 + 1.0912804000 0.32923623000 +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +o def2-SVP +# o (12s5p4d2f1g) / [6s4p3d1f1g] {711111/2111/211/2/1} +* + 7 s + 2876.8216605 0.14435580000 + 1004.7443032 0.29200410000 + 369.75799540 1.0258517000 + 142.94424040 2.2875516000 + 57.836642500 3.6080237000 + 24.386498300 2.3737865000 + 10.662266200 0.48941400000E-01 + 1 s + 4.8070437000 -0.12951860000 + 1 s + 2.2210770000 0.77471580000 + 1 s + 1.0447795000 0.76478160000 + 1 s + 0.49684250000 0.23698030000 + 1 s + 0.23713840000 0.20809900000E-01 + 2 p + 64.261338200 -0.12665900000E-01 + 16.300607600 -0.37874400000E-01 + 1 p + 4.3550542000 0.63807800000E-01 + 1 p + 1.2019554000 0.16951600000E-01 + 1 p + 0.33541960000 0.65743000000E-02 + 2 d + 9.2146611000 -0.59791400000E-01 + 2.8435251000 -0.84672400000E-01 + 1 d + 0.99557590000 -0.46606600000E-01 + 1 d + 0.36494410000 -0.96978000000E-02 + 2 f + 2.6420115000 1.0000000000 + 0.73456130000 1.0000000000 + 1 g + 1.3931000000 -0.16533000000E-02 +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/basis b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/basis new file mode 100644 index 0000000..b7e3d30 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/basis @@ -0,0 +1,37 @@ +$basis +* +o def2-SVP +# o (7s4p1d) / [3s2p1d] {511/31/1} +* + 5 s + 2266.1767785 -0.53431809926E-02 + 340.87010191 -0.39890039230E-01 + 77.363135167 -0.17853911985 + 21.479644940 -0.46427684959 + 6.6589433124 -0.44309745172 + 1 s + 0.80975975668 1.0000000000 + 1 s + 0.25530772234 1.0000000000 + 3 p + 17.721504317 0.43394573193E-01 + 3.8635505440 0.23094120765 + 1.0480920883 0.51375311064 + 1 p + 0.27641544411 1.0000000000 + 1 d + 1.2000000000 1.0000000000 +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/control b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/control new file mode 100644 index 0000000..03e0a92 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/control @@ -0,0 +1,83 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$redundant file=coord +$user-defined bonds file=coord +$intdef file=coord +$optimize + internal on + redundant on + cartesian off + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1-5 ( 2 ) +$scfiterlimit 5000 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 1 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=3 + nbf(CAO)=25 + nbf(AO)=24 +$last step ricc2 +$rij +$jbas file=auxbasis +$last SCF energy change = -.41232795E-09 +$charge from ridft + 0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y -0.00000000000001 z -0.69011025803182 a.u. + | dipole | = 1.7540985693 debye +$last MP2 energy change= -.80925489E-09 +$optinfo file=optinfo +$hessapprox file=hessapprox +$orbital_max_rnorm 0.79546301856678E-06 +$subenergy Etot E1 Ej Ex En +-75.83827014047 -127.0466548922 0.000000000000 0.000000000000 11.59178417079 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/coord b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/coord new file mode 100644 index 0000000..476b9e1 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/coord @@ -0,0 +1,31 @@ +$coord + 0.00000000000000 -0.00000000000000 0.04316363315102 o + 0.00000000000000 1.18962722423771 -0.75435450692565 h + 0.00000000000000 -1.18962722423771 -0.75435450692565 h +$intdef +# definitions of internal coordinates + 1 f 1.0000000000000 stre 1 2 val= 1.43222 + 2 f 1.0000000000000 stre 1 3 val= 1.43222 +$user-defined bonds + 1 - 2, 1 - 3 +$redundant + number_of_atoms 3 + degrees_of_freedom 3 + internal_coordinates 5 + frozen_coordinates 2 +# definitions of redundant internals + 1 k 1.0000000000000 stre 1 2 val= 1.43222 + 2 k 1.0000000000000 stre 1 3 val= 1.43222 + 3 k 1.0000000000000 bend 3 2 1 val= 112.32473 + 4 f 1.0000000000000 stre 1 2 val= 1.43222 + 5 f 1.0000000000000 stre 1 3 val= 1.43222 + 3 non zero eigenvalues of BmBt + 1 0.990331216 3 0 + 3 + 2 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 1.000000000 + 0.000000000 + 3 0.000000000 0 1 + 0.000000000 0.000000000 0.000000000 0.000000000 + 1.000000000 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/energy b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/energy new file mode 100644 index 0000000..d2003d0 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/energy @@ -0,0 +1,8 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -75.83622639824 76.8547529 -152.690979 -.1879225555930 + 2 -75.83742955123 76.8468811 -152.684311 -.1877530430878 + 3 -75.83825019343 76.8346335 -152.672884 -.1875748984598 + 4 -75.83826921980 76.8333697 -152.671639 -.1875621526298 + 5 -75.83827014006 76.8332799 -152.671550 -.1875612907352 + 6 -75.83827014047 76.8332770 -152.671547 -.1875612915445 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/gradient b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/gradient new file mode 100644 index 0000000..c4370c2 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/gradient @@ -0,0 +1,44 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -76.0241489538 |dE/dxyz| = 0.844778 + 0.00000000000000 0.00000000000000 0.09853801654575 o + 0.00000000000000 1.12952533461966 -0.78204169862302 h + 0.00000000000000 -1.12952533461966 -0.78204169862302 h + 0.38193083213991D-13 0.00000000000000D+00 -.53869392929849D+00 + -.23592834237164D-13 -.37307066170332D+00 0.26934696464257D+00 + -.14600248976827D-13 0.37307066170332D+00 0.26934696464257D+00 + cycle = 2 MP2 energy = -76.0251825943 |dE/dxyz| = 0.834718 + 0.00000000000000 0.00000000000000 0.07832935680898 o + 0.00000000000000 1.15251664274048 -0.77193736875463 h + 0.00000000000000 -1.15251664274048 -0.77193736875463 h + -.70027270373628D-13 0.00000000000000D+00 -.52691014893998D+00 + 0.33667381312973D-13 -.37436799137145D+00 0.26345507446345D+00 + 0.36359889060655D-13 0.37436799137145D+00 0.26345507446345D+00 + cycle = 3 MP2 energy = -76.0258250919 |dE/dxyz| = 0.819219 + 0.00000000000000 0.00000000000000 0.04669308837482 o + 0.00000000000000 1.18606091351773 -0.75611923453755 h + 0.00000000000000 -1.18606091351773 -0.75611923453755 h + 0.00000000000000D+00 0.00000000000000D+00 -.50793737989654D+00 + 0.00000000000000D+00 -.37690818824111D+00 0.25396868994200D+00 + 0.00000000000000D+00 0.37690818824111D+00 0.25396868994201D+00 + cycle = 4 MP2 energy = -76.0258313724 |dE/dxyz| = 0.817617 + 0.00000000000000 0.00000000000000 0.04340038312769 o + 0.00000000000000 1.18938907398976 -0.75447288191398 h + 0.00000000000000 -1.18938907398976 -0.75447288191398 h + 0.22562446253495D-13 -.20694546336991D-13 -.50592039114977D+00 + -.13479133452209D-13 -.37720262670735D+00 0.25296019556860D+00 + 0.00000000000000D+00 0.37720262670736D+00 0.25296019556862D+00 + cycle = 5 MP2 energy = -76.0258314308 |dE/dxyz| = 0.817502 + 0.00000000000000 0.00000000000000 0.04316247174228 o + 0.00000000000000 1.18962839213500 -0.75435392622128 h + 0.00000000000000 -1.18962839213500 -0.75435392622128 h + 0.13704421145023D-13 -.17030661277929D-13 -.50577565135366D+00 + 0.00000000000000D+00 -.37722370089368D+00 0.25288782567056D+00 + 0.00000000000000D+00 0.37722370089369D+00 0.25288782567058D+00 + cycle = 6 MP2 energy = -76.0258314320 |dE/dxyz| = 0.817500 + 0.00000000000000 0.00000000000000 0.04316363315102 o + 0.00000000000000 1.18962722423771 -0.75435450692565 h + 0.00000000000000 -1.18962722423771 -0.75435450692565 h + 0.00000000000000D+00 0.00000000000000D+00 -.50577275087677D+00 + 0.00000000000000D+00 -.37722475562100D+00 0.25288637543216D+00 + 0.00000000000000D+00 0.37722475562101D+00 0.25288637543215D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/hessapprox b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/hessapprox new file mode 100644 index 0000000..5db7ca7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/hessapprox @@ -0,0 +1,4 @@ +$hessapprox internal + 0.153741887910D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 + 0.000000000000D+00 0.000000000000D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/job.last b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/job.last new file mode 100644 index 0000000..2eb3501 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/job.last @@ -0,0 +1,1096 @@ + +OPTIMIZATION CYCLE 5 +Thu 16 Dec 15:02:29 CET 2021 + + statpt (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:29.823 + + + + this is S T A T P T + + + hessian and coordinate update for + stationary point search + + by barbara unterreiner, marek sierka, + and reinhart ahlrichs + + quantum chemistry group + universitaet karlsruhe + germany + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.04316247 o 8.000 0 + 0.00000000 1.18962839 -0.75435393 h 1.000 0 + 0.00000000 -1.18962839 -0.75435393 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.04608065 + center of nuclear charge: 0.00000000 0.00000000 -0.11634081 + Keyword $statpt not found - using default options + + *************** Stationary point options ****************** + ************************************************************ + Maximum allowed trust radius: 3.000000E-01 + Minimum allowed trust radius: 1.000000E-03 + Initial trust radius: 1.500000E-01 + GDIIS used if gradient norm < 1.000000E-02 + Number of previous steps for GDIIS: 5 + Hessian update method: BFGS + *** Convergence criteria *** + Threshold for energy change: 1.000000E-06 + Threshold for max displacement element: 1.000000E-03 + Threshold for max gradient element : 1.000000E-03 + Threshold for RMS of displacement: 5.000000E-04 + Threshold for RMS of gradient: 5.000000E-04 + ************************************************************ + + + Keyword $statp missing in file + + Keyword $statpt not found - using default options + Number of symmetry restricted degrees of freedom: 9 + Constituted by: 3 translational degrees of freedom + 3 rotational degrees of freedom + 3 internal degrees of freedom + + frozen internal coordinate no. 2 of type stre + involving atoms: 1 2 + in cylce 5 has gradient of -0.454147523267847 + and value of 1.43221790115697 + + frozen internal coordinate no. 3 of type stre + involving atoms: 1 3 + in cylce 5 has gradient of -0.454147523267867 + and value of 1.43221790115697 + + ************************************************************************* + ATOM CARTESIAN COORDINATES + 1 o 0.00000000000000 0.00000000000000 0.04316247174228 + 2 h 0.00000000000000 1.18962839213500 -0.75435392622128 + 3 h 0.00000000000000 -1.18962839213500 -0.75435392622128 + ************************************************************************* + ATOM CARTESIAN GRADIENTS + 1 o 0.00000000000001 -0.00000000000002 -0.50577565135366 + 2 h 0.00000000000000 -0.37722370089368 0.25288782567056 + 3 h 0.00000000000000 0.37722370089369 0.25288782567058 + ************************************************************************* + + norm of actual CARTESIAN gradient: 8.17502E-01 + norm of actual INTERNAL gradient: 4.50285E-07 + + ENERGY = -76.0258314308 a.u.; # of cycle = 5 + + Approximate Hessian read from $hessapprox data section + + Number of frozen internal coordinates: 2 + + Hessian updated according to BFGS formula + Number of zero Hessian eigenvalues: 2 + FIRST criterion done: 83932892525088.5 1 + Number of structures for GDIIS interpolation: 1 + GDIIS step: 0.000003 + + Transforming internal coordinate displacements to Cartesian space + Iteration 1 residual norm 2.928836E-06 + Iteration 2 residual norm 2.172066E-12 + Transformation converged + Residual norm: 2.172066E-12 after 2 iterations + + ****************************************************************** + CONVERGENCE INFORMATION + + Converged? Value Criterion + Energy change yes 0.0000001 0.0000010 + RMS of displacement yes 0.0000017 0.0005000 + RMS of gradient yes 0.0000003 0.0005000 + MAX displacement yes 0.0000029 0.0010000 + MAX gradient yes 0.0000005 0.0010000 + ****************************************************************** + + + ------------------------------------------------------------------------ + total cpu-time : 0.01 seconds + total wall-time : 0.01 seconds + ------------------------------------------------------------------------ + + **** statpt : all done **** + + + 2021-12-16 15:02:29.829 + +fine, there is no data group "$actual step" +next step = ridft + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ridft (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:29.850 + + + + r i d f t + + DFT program with RI approximation + for coulomb part + + + + + + References: + + TURBOMOLE: + R. Ahlrichs, M. Baer, M. Haeser, H. Horn, and + C. Koelmel + Electronic structure calculations on workstation + computers: the program system TURBOMOLE + Chem. Phys. Lett. 162: 165 (1989) + Density Functional: + O. Treutler and R. Ahlrichs + Efficient Molecular Numerical Integration Schemes + J. Chem. Phys. 102: 346 (1995) + Parallel Version: + Performance of parallel TURBOMOLE for Density + Functional Calculations + M. v. Arnim and R. Ahlrichs + J. Comp. Chem. 19: 1746 (1998) + RI-J Method: + Auxiliary Basis Sets to approximate Coulomb + Potentials + Chem. Phys. Lett. 240: 283 (1995) + K. Eichkorn, O. Treutler, H. Oehm, M. Haeser + and R. Ahlrichs + Chem. Phys. Lett. 242: 652 (1995) + + Auxiliary Basis Sets for Main Row Atoms and their + Use to approximate Coulomb Potentials + K. Eichkorn, F. Weigend, O. Treutler and + R. Ahlrichs + Theo. Chem. Acc. 97: 119 (1997) + + Accurate Coulomb-fitting basis sets for H to Rn + F. Weigend + Phys. Chem. Chem. Phys. 8: 1057 (2006) + + Multipole accelerated RI-J (MARI-J): + Fast evaluation of the Coulomb potential for + electron densities using multipole accelerated + resolution of identity approximation + M. Sierka, A. Hogekamp and R. Ahlrichs + J. Chem. Phys. 118: 9136 (2003) + RI-JK Method: + A fully direct RI-HF algorithm: Implementation, + optimised auxiliary basis sets, demonstration of + accuracy and efficiency + F. Weigend + Phys. Chem. Chem. Phys. 4: 4285 (2002) + Two-component HF and DFT with spin-orbit coupling: + Self-consistent treatment of spin-orbit + interactions with efficient Hartree-Fock and + density functional methods + M. K. Armbruster, F. Weigend, C. van Wüllen and + W. Klopper + Phys. Chem. Chem. Phys. 10: 1748 (2008) + Two-component difference density and DIIS algorithm + Efficient two-component self-consistent field + procedures and gradients: implementation in + TURBOMOLE and application to Au20- + A. Baldes, F. Weigend + Mol. Phys. 111: 2617 (2013) + Relativistic all-electron 2c calculations + An efficient implementation of two-component + relativistic exact-decoupling methods for large + molecules + D. Peng, N. Middendorf, F. Weigend, M. Reiher + J. Chem. Phys. 138: 184105 (2013) + Finite nucleus model and SNSO approximation + Efficient implementation of one- and two- + component analytical energy gradients in exact + two-component theory + Y. J. Franzke, N. Middendorf, F. Weigend + J. Chem. Phys. 148: 104110 (2018) + Grids for all-electron relativistic methods + Error-consistent segmented contracted all- + electron relativistic basis sets of double- + and triple-zeta quality for NMR shielding + constants + Y. J. Franzke, R. Tress, T. M. Pazdera, + F. Weigend + Phys. Chem. Chem. Phys. 21: 166658 (2019) + Seminumerical exchange algorithms + Seminumerical calculation of the Hartree-Fock + exchange matirx: Application to two-component + procedures and efficient evaluation of local + hybrid functionsl + P. Plessow, F. Weigend, + J. Comput. Chem. 33: 810 (2012) + Improved seminumerical algorithms + C. Holzer, + J. Chem. Phys. 153 (2020), 184115 + + + + + + +--------------------------------------------------+ + | general information about current run | + +--------------------------------------------------+ + + + + DENSITY CONVERGENCE CHECK SWITCHED ON ! + SCF CONVERGENCE IF RMS(delta[D]) < 0.1000000000E-06 + + A HF calculation using the RI-J approximation will be carried out. + Allocatable memory for RI due to $ricore (MB): 500 + + ************************************************************************* + ridft + ************************************************************************* + + + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.04316363 o 8.000 0 + 0.00000000 1.18962722 -0.75435451 h 1.000 0 + 0.00000000 -1.18962722 -0.75435451 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.04607969 + center of nuclear charge: 0.00000000 0.00000000 -0.11633999 + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + RI-J AUXILIARY BASIS SET information: + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 70 49 def2-SVP [6s4p3d1f1g|12s5p4d2f1g] + h 2 16 11 def2-SVP [3s1p1d|5s2p1d] + --------------------------------------------------------------------------- + total: 3 102 71 + --------------------------------------------------------------------------- + + total number of primitive shells : 32 + total number of contracted shells : 25 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 71 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a + + maximum number of shells which are related by symmetry : 1 + + + biggest AO integral is expected to be 4.776656448 + + ------------------------ + nuclear repulsion energy : 11.5917841708 + ------------------------ + + + ----------------- + -S,T+V- integrals + ----------------- + + 1e-integrals will be neglected if expon. factor < 0.133678E-10 + + Difference densities algorithm switched on. + The maximal number of linear combinations of + difference densities is 20 . + + DIIS switched on: error vector is FDS-SDF + Max. Iterations for DIIS is : 5 + DIIS matrix (see manual) + Scaling factor of diagonals : 1.200 + threshold for scaling factor : 0.000 + + scf convergence criterion : increment of total energy < .1000000D-06 + and increment of one-electron energy < .1000000D-03 + + MOs are in ASCII format ! + + + mo occupation : + irrep mo's occupied + a 24 5 + + number of basis functions : 24 + number of occupied orbitals : 5 + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + mo-orthogonalization by Cholesky decomposition + + automatic virtual orbital shift switched on + shift if e(lumo)-e(homo) < 0.10000000 + + + ------------------------ + RI-J - INFORMATION + ------------------------ + Contributions to RI integral batches: + neglected integral batches: 0 + direct contribution: 0 + memory contribution: 78 + Memory core needed for (P|Q) and Cholesky 1 MByte + Memory core minimum needed except of (P|Q) 1 MByte + Total minimum memory core needed (sum) 1 MByte + + **************************************** + Memory allocated for RI-J 1 MByte + **************************************** + + + DSCF restart information will be dumped onto file mos + + + Starting SCF iterations + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 1 -75.838270140484 -127.04665435 39.616600036 0.000D+00 0.133D-09 + exK = -9.21019381048 Coul = 48.8267938467 + current damping = 0.300 + + max. resid. norm for Fia-block= 3.674D-06 for orbital 4a + max. resid. fock norm = 4.467D-06 for orbital 10a + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 2 -75.838270140520 -127.04665484 39.616600527 0.476D-06 0.845D-10 + current damping = 0.300 + + Norm of current diis error: 0.66049E-05 + max. resid. norm for Fia-block= 2.050D-06 for orbital 4a + max. resid. fock norm = 2.253D-06 for orbital 10a + + ENERGY & DENSITY CONVERGED ! + + + ITERATION ENERGY 1e-ENERGY 2e-ENERGY RMS[dD(SAO)] TOL + 3 -75.838270140472 -127.04665489 39.616600581 0.245D-06 0.635D-10 + current damping = 0.150 + + Norm of current diis error: 0.22585E-05 + max. resid. norm for Fia-block= 7.588D-07 for orbital 3a + max. resid. fock norm = 7.955D-07 for orbital 10a + + End of SCF iterations + + convergence criteria satisfied after 3 iterations + + + ************************************************************************* + ridft + ************************************************************************* + + + ------------------------------------------ + | total energy = -75.83827014047 | + ------------------------------------------ + : kinetic energy = 76.83327699548 : + : potential energy = -152.67154713595 : + : virial theorem = 2.01312011539 : + : wavefunction norm = 1.00000000000 : + .......................................... + + + orbitals $scfmo will be written to file mos + + irrep 1a 2a 3a 4a 5a + eigenvalues H -20.50846 -1.44023 -0.84955 -0.59013 -0.51835 + eV -558.0681 -39.1910 -23.1177 -16.0583 -14.1052 + occupation 2.0000 2.0000 2.0000 2.0000 2.0000 + + irrep 6a 7a 8a 9a 10a + eigenvalues H 0.20287 0.27334 1.01400 1.07566 1.15558 + eV 5.5205 7.4380 27.5926 29.2704 31.4452 + + + + + ============================================================================== + electrostatic moments + ============================================================================== + + reference point for electrostatic moments: 0.00000 0.00000 0.00000 + + + nuc elec -> total + ------------------------------------------------------------------------------ + charge + ------------------------------------------------------------------------------ + 10.000000 -10.000000 0.000000 + + ------------------------------------------------------------------------------ + dipole moment + ------------------------------------------------------------------------------ + x 0.000000 0.000000 0.000000 + y 0.000000 -0.000000 -0.000000 + z -1.163400 0.463122 -0.700278 + + | dipole moment | = 0.7003 a.u. = 1.7799 debye + + ------------------------------------------------------------------------------ + quadrupole moment + ------------------------------------------------------------------------------ + xx 0.000000 -4.890094 -4.890094 + yy 2.830426 -6.031498 -3.201072 + zz 1.153006 -5.396704 -4.243697 + xy 0.000000 0.000000 0.000000 + xz 0.000000 0.000000 0.000000 + yz 0.000000 -0.000000 -0.000000 + + 1/3 trace= -4.111621 + anisotropy= 1.476092 + + ============================================================================== + +HOMO-LUMO Separation + HOMO : -0.51835132 H = -14.10506 eV + LUMO : 0.20287441 H = +5.52050 eV + HOMO-LUMO gap: 0.72122572 H = +19.62556 eV + + ============================================================================== + + + ------------------------------------------------------------------------ + total cpu-time : 0.04 seconds + total wall-time : 0.04 seconds + ------------------------------------------------------------------------ + + **** ridft : all done **** + + + 2021-12-16 15:02:29.880 + +fine, there is no data group "$actual step" +next step = ricc2 + + WARNING : length of argument string +/home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu + exceeds 80 characters + argument will be ignored! + + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 15:02:29.898 + + unknown argument: "-l" + unknown argument: " + + " + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 0.04316363 o 8.000 0 + 0.00000000 1.18962722 -0.75435451 h 1.000 0 + 0.00000000 -1.18962722 -0.75435451 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 -0.04607969 + center of nuclear charge: 0.00000000 0.00000000 -0.11633999 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 24 14 def2-SVP [3s2p1d|7s4p1d] + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 3 38 24 + --------------------------------------------------------------------------- + + total number of primitive shells : 17 + total number of contracted shells : 12 + total number of cartesian basis functions : 25 + total number of SCF-basis functions : 24 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 5000 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.13E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + o 1 72 48 def2-SVP [6s5p4d1f|8s6p5d3f] + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 3 118 76 + --------------------------------------------------------------------------- + + total number of primitive shells : 31 + total number of contracted shells : 28 + total number of cartesian basis functions : 85 + total number of SCF-basis functions : 76 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + + +--------------------------------------------+ + | list of orbitals that will be kept frozen: | + +--------------------------------------------+ + | irrep index energy occ/vir | + +--------------------------------------------+ + | a 1 -20.5085 occupied | + +--------------------------------------------+ + + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 1 + active occupied : 4 + active virtual : 19 + frozen virtual : 0 + all together : 24 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.13E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -75.8382701404700 + Maximum orbital residual is 0.7954630185668E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 76 + + Block lengths for integral files: + frozen occupied (BOI): 1 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -76.025831432014 + EMP2 from traces: -76.025831432014 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.10E+00 ( 1) + 2 1 0.00 0.28E-01 ( 1) + 3 1 0.00 0.31E-02 ( 1) + -------------------------------------------- + converged in 3 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.30E-02 ( 1) + 2 1 0.00 0.63E-03 ( 1) + 3 1 0.00 0.12E-03 ( 1) + 4 1 0.00 0.35E-04 ( 1) + 5 1 0.00 0.57E-05 ( 1) + -------------------------------------------- + converged in 5 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9890 1.9770 1.9767 1.9765 | + | 6 - 10 | 0.0147 0.0144 0.0141 0.0095 0.0055 | + | 11 - 14 | 0.0054 0.0049 0.0042 0.0041 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.17 % ( 5 a ) + virtual : 0.74 % ( 6 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 2.0000 1.9891 1.9772 1.9767 1.9765 | + | 6 - 10 | 0.0147 0.0144 0.0141 0.0095 0.0055 | + | 11 - 14 | 0.0054 0.0049 0.0042 0.0041 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.17 % ( 5 a ) + virtual : 0.74 % ( 6 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -76.0258314320 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 1.139 2.853 3.992 in a.u. + + rotational constants + 52.86573 21.10060 15.08117 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.69757824 | 0.46582171 | -1.16339995 | + | zdiplen (relax) | -0.69011026 | 0.47328969 | -1.16339995 | + | | | | | + | xxqudlen (unrel) | -4.91258951 | -4.91258951 | 0.00000000 | + | xxqudlen (relax) | -4.92508425 | -4.92508425 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -3.23336697 | -6.06379283 | 2.83042587 | + | yyqudlen (relax) | -3.27864235 | -6.10906821 | 2.83042587 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -4.27052076 | -5.42352700 | 1.15300624 | + | zzqudlen (relax) | -4.29613179 | -5.44913803 | 1.15300624 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.69011026 + + | dipole moment | = 0.69011026 a.u. = 1.75408530 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.13769718 0.00000000 0.00000000 + y 1.33196567 0.00000000 + z -0.19426849 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -1.13769718 a.u. + < Q(y'y') > = 1.33196567 a.u. + < Q(z'z') > = -0.19426849 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 4.92508425 -0.00000000 -0.00000000 + y 6.10906821 -0.00000000 + z 5.44913803 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 4.92508425 a.u. + < y'y'> = 6.10906821 a.u. + < z'z'> = 5.44913803 a.u. + + Isotropic second moment: alpha = 5.49443016 a.u. + + Anisotropy of second moment: beta = 1.02760845 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.69757824 + + | dipole moment | = 0.69757824 a.u. = 1.77306702 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -1.16064565 0.00000000 0.00000000 + y 1.35818817 -0.00000000 + z -0.19754252 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -1.16064565 a.u. + < Q(y'y') > = 1.35818817 a.u. + < Q(z'z') > = -0.19754252 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 4.91258951 -0.00000000 -0.00000000 + y 6.06379283 0.00000000 + z 5.42352700 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 4.91258951 a.u. + < y'y'> = 6.06379283 a.u. + < z'z'> = 5.42352700 a.u. + + Isotropic second moment: alpha = 5.46663645 a.u. + + Anisotropy of second moment: beta = 0.99906620 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 o 2 h 3 h +dE/dx 0.0000000D+00 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 -0.3772248D+00 0.3772248D+00 +dE/dz -0.5057728D+00 0.2528864D+00 0.2528864D+00 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.977D-14,-.125D-10) + resulting MOMENT (mx,my,mz) = (0.164D-13,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.50577275 (atom 1 o ) + gradient norm : 0.81749994 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.08 seconds + total wall-time : 0.09 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 15:02:29.976 + +fine, there is no data group "$actual step" +next step = relax + energy change : actual value = -0.5840E-07 threshold = 0.1000E-05 + geom. gradient : actual value = 0.4503E-06 threshold = 0.1000E-02 + +CONVERGENCY CRITERIA FULFILLED IN CYCLE 5 + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/job.start b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/job.start new file mode 100644 index 0000000..a1e223b --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/job.start @@ -0,0 +1,13 @@ + +Thu 16 Dec 15:02:28 CET 2021 +jobex WAS CALLED AS: jobex -ri -level cc2 -time +AN OPTIMIZATION WITH MAX. 100 CYCLES WILL BE PERFORMED +CONVERGENCY CRITERION FOR TOTAL CC2-ENERGY IS 10**(-6) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF CC2-ENERGY GRADIENT IS 10**(-3) +CONVERGENCY CRITERION FOR MAXIMUM NORM OF BASIS SET GRADIENT IS 10**(-3) +PROCEDURE WILL START WITH A dscf like STEP +LOAD MODULES WILL BE TAKEN FROM DIRECTORY /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu +DSCF = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ridft +GRAD = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/ricc2 +STATPT = /home/davidwaroquiers/Softwares/Turbomole/evaluation_license/turbolinux751-tmg/bin/em64t-unknown-linux-gnu/statpt + diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/jobex.err b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/jobex.err new file mode 100644 index 0000000..06e2d89 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/jobex.err @@ -0,0 +1,2 @@ +grep: job.last: binary file matches +grep: job.last: binary file matches diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/jobex.out b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/jobex.out new file mode 100644 index 0000000..849b12e --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/jobex.out @@ -0,0 +1,5 @@ +OPTIMIZATION CYCLE 1 +OPTIMIZATION CYCLE 2 +OPTIMIZATION CYCLE 3 +OPTIMIZATION CYCLE 4 +OPTIMIZATION CYCLE 5 diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/mos b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/mos new file mode 100644 index 0000000..8d692c5 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/mos @@ -0,0 +1,174 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -75.8382701405 a.u. +# + 1 a eigenvalue=-.20508463836119D+02 nsaos=24 +0.98961359284836D+00-.39797842697614D-010.88700542677013D-02-.62353078794510D-16 +-.89719378731587D-150.44519217432964D-020.13728740556107D-15-.25519429637576D-15 +0.11227819136304D-020.22536056291946D-03-.18495371860798D-15-.28183639523716D-15 +-.17189406101703D-150.20693877283992D-020.62604496432813D-02-.23028061698623D-02 +-.81023381617468D-17-.32906211780603D-020.24223206961118D-020.62604496432799D-02 +-.23028061698641D-02-.14698880495744D-150.32906211780594D-020.24223206961105D-02 + 2 a eigenvalue=-.14402299033040D+01 nsaos=24 +0.27762989643449D+000.50762556041625D+000.13942365012681D+000.21803729174698D-15 +0.64764139147064D-15-.11993234212334D+00-.27477984601607D-150.64054071427381D-15 +0.38707596615152D-01-.46606633640954D-030.20048578962304D-15-.13977551348342D-14 +0.15596132938945D-15-.11223446425563D-010.27401822007668D+000.90346643808728D-02 +0.74078507765295D-16-.41628870634231D-010.14336184531190D-010.27401822007668D+00 +0.90346643808691D-020.19264581172493D-150.41628870634231D-010.14336184531189D-01 + 3 a eigenvalue=-.84955400244617D+00 nsaos=24 +-.14156493856616D-15-.10134176273496D-14-.46148959083524D-14-.20006311776001D-15 +0.52663604430679D+000.13688180802073D-14-.17625832631338D-150.13898218769194D+00 +0.99321597513792D-15-.18001953282416D-15-.36438931791141D-16-.38281233016570D-01 +-.67799395041776D-160.26679410273102D-150.37241464421859D+000.48148439296054D-01 +-.21476774738839D-16-.18734833657735D-010.29484720179466D-01-.37241464421859D+00 +-.48148439296050D-01-.97089526829848D-16-.18734833657734D-01-.29484720179464D-01 + 4 a eigenvalue=-.59012778837686D+00 nsaos=24 +0.95453586656886D-010.20291724615122D+000.36673153142634D+00-.28033131371785D-14 +0.17808274792959D-150.57494363124143D+00-.13600232051658D-140.44209495547905D-14 +0.35906353547159D+00-.19237040831750D-01-.15543122344752D-14-.87897212447554D-15 +0.23592239273285D-150.56040169042833D-02-.18074424404907D+00-.19065762630097D-01 +-.11657341758564D-140.25165397585756D-010.18422605484885D-01-.18074424404907D+00 +-.19065762630086D-01-.88817841970013D-15-.25165397585755D-010.18422605484886D-01 + 5 a eigenvalue=-.51835131544553D+00 nsaos=24 +0.36380403897751D-150.72858385991026D-150.22204460492503D-140.62861143062107D+00 +0.18424258328026D-150.22898349882894D-140.48370145331154D+00-.33872424044226D-16 +0.17156415177411D-14-.10061396160665D-15-.19875991165133D-01-.25644921712304D-16 +-.87777007884426D-150.53776427755281D-16-.85088186496662D-15-.45937646048211D-15 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+0.77788624713067D+000.28693908126685D-150.10874352972452D-140.39891651925652D-16 +0.20616104309812D-150.77788624713068D+00-.83038234415409D-150.14089574631990D-14 + 17 a eigenvalue=0.22739721647354D+01 nsaos=24 +-.27399957303054D-14-.17211926328642D-130.22525384335559D-13-.31202331646022D-16 +-.43790214628014D-010.12490009027033D-14-.68561456585616D-17-.10221275696820D+01 +-.56499943612565D-140.10295583829922D-14-.66278651069103D-15-.57020485253218D-01 +-.25124095450348D-150.59674487573602D-150.42579181470267D+000.16433917695990D+00 +-.14828856055087D-160.66908202824353D+000.64819373376452D+00-.42579181470267D+00 +-.16433917695991D+000.14556226807197D-150.66908202824354D+00-.64819373376451D+00 + 18 a eigenvalue=0.30568283184992D+01 nsaos=24 +-.15235153118670D+00-.15469035052826D+01-.18888026436872D-01-.31235570253252D-15 +-.36570033576109D-130.61087052384031D+00-.47957069354144D-150.20888194297358D-14 +-.81813706576793D-010.25125114961658D+000.75325362467368D-15-.14353189534992D-13 +-.17606306591249D-14-.55770745346320D+000.45591986032669D+000.52196342715077D-01 +0.13907569013909D-14-.69983920423254D+000.48207818650036D+000.45591986032666D+00 +0.52196342715065D-010.13999118341919D-150.69983920423249D+000.48207818650032D+00 + 19 a eigenvalue=0.31819679393039D+01 nsaos=24 +-.33724897062878D-14-.42622239941019D-130.17271700528309D-14-.29072657816499D-15 +0.95848596106793D+000.17191034168979D-13-.51131024414387D-15-.12178645402311D-03 +-.47333683652755D-140.11135433423593D-130.15309905765882D-140.51330892257050D+00 +-.55778148363602D-15-.23511660366897D-13-.42666591816412D+00-.19732813139988D+00 +0.10033886460998D-140.66912978739514D+00-.61507693008180D+000.42666591816414D+00 +0.19732813139988D+000.51400152215428D-150.66912978739519D+000.61507693008183D+00 + 20 a eigenvalue=0.34603094697979D+01 nsaos=24 +0.32825576024714D-150.19444623862441D-140.48433479449272D-14-.17344433683382D+00 +-.17351753680542D-14-.79558755416986D-15-.42349794728889D+00-.11921192521634D-14 +-.20703924685783D-140.24073625037868D-140.10952219270669D+01-.78388492050082D-15 +0.97699626167014D-140.65025025294818D-16-.20694166866231D-140.63488168715320D-15 +0.57453403483338D+000.12794669837501D-140.22588810162649D-14-.33386921699519D-14 +-.18262572443889D-140.57453403483339D+00-.29476204463363D-14-.12511693070483D-14 + 21 a eigenvalue=0.36655342289543D+01 nsaos=24 +-.89153944643483D-15-.72624198321769D-14-.95756735873920D-140.16204182848974D-14 +0.42762966561902D-150.45514807200941D-140.32606924161644D-14-.15900638011129D-14 +0.64913352471052D-14-.88175994283901D-14-.91953624320288D-140.51805067096643D-15 +0.11953081419610D+01-.37432080005062D-150.82043746796323D-140.14192206437835D-14 +-.56065010421024D+00-.64687838419175D-14-.18865117801248D-140.74202796684908D-14 +0.65301496848802D-150.56065010421023D+000.73118594512422D-14-.18708992688410D-14 + 22 a eigenvalue=0.38028669180892D+01 nsaos=24 +0.56341663998362D-010.44340176983011D+000.10955829062749D+010.46403786393752D-15 +-.25840874579020D-14-.42914477016927D+000.10622392958349D-14-.64236810315421D-14 +-.82599109296045D+000.11619413139363D+01-.27566875090443D-140.30680888602266D-15 +0.94945561670661D-140.66508677211008D-01-.78228236620200D+00-.14306983308255D+00 +-.65750041673295D-140.63869639702618D+000.35562574172054D+00-.78228236620201D+00 +-.14306983308257D+000.36514281356038D-14-.63869639702619D+000.35562574172054D+00 + 23 a eigenvalue=0.44061797545302D+01 nsaos=24 +-.19124218371090D+00-.17182741678525D+01-.25304779755680D+010.18419010685493D-15 +0.16015974252392D-130.82770820957473D+000.18420692132612D-150.29859045885468D-13 +0.90867350987304D+000.28481629815656D+000.60424320601527D-15-.13743894662864D-13 +-.80959204745594D-150.12010841816509D+010.21700027992156D+010.24633102386651D+00 +0.18576629037984D-15-.84050427118603D+000.77904307613745D+000.21700027992157D+01 +0.24633102386654D+00-.79989394777347D-150.84050427118606D+000.77904307613747D+00 + 24 a eigenvalue=0.44519628046804D+01 nsaos=24 +0.21373782493961D-140.17927945879049D-130.27861401615314D-13-.27792573333215D-16 +0.11728796772891D+01-.90888663770705D-14-.11744657179654D-160.14806184155748D+01 +-.12618000040723D-13-.15765686222536D-140.73733374794541D-16-.13299120452958D+01 +0.21832118249081D-15-.15543620216785D-13-.20402002643481D+01-.33854294935069D+00 +-.50906663798507D-160.92932380758301D+00-.54855255544311D+000.20402002643480D+01 +0.33854294935069D+000.13001818146030D-150.92932380758299D+000.54855255544309D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_jobex/scan_step_9/time.stat b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/time.stat new file mode 100644 index 0000000..43b7b8d --- /dev/null +++ b/tests/testfiles/reference_runs/scan_jobex/scan_step_9/time.stat @@ -0,0 +1,124 @@ +scf_energy + ridft ended normally + +real 0m0.064s +user 0m0.045s +sys 0m0.016s + +gradient + ricc2 ended normally + +real 0m0.092s +user 0m0.061s +sys 0m0.028s + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.009s +sys 0m0.006s + +scf_energy + ridft ended normally + +real 0m0.052s +user 0m0.036s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.086s +user 0m0.062s +sys 0m0.022s + + +statpt + statpt ended normally + +real 0m0.015s +user 0m0.011s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.056s +user 0m0.042s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.088s +user 0m0.060s +sys 0m0.025s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.010s +sys 0m0.004s + +scf_energy + ridft ended normally + +real 0m0.048s +user 0m0.033s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.088s +user 0m0.063s +sys 0m0.024s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.011s +sys 0m0.003s + +scf_energy + ridft ended normally + +real 0m0.043s +user 0m0.030s +sys 0m0.012s + +gradient + ricc2 ended normally + +real 0m0.089s +user 0m0.063s +sys 0m0.023s + + +statpt + statpt ended normally + +real 0m0.014s +user 0m0.009s +sys 0m0.005s + +scf_energy + ridft ended normally + +real 0m0.040s +user 0m0.024s +sys 0m0.014s + +gradient + ricc2 ended normally + +real 0m0.087s +user 0m0.056s +sys 0m0.029s + + diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/auxbasis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/auxbasis new file mode 100644 index 0000000..9a5e3d6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/auxbasis @@ -0,0 +1,41 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/basis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/control b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/control new file mode 100644 index 0000000..b795ce7 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$rij +$jbas file=auxbasis +$orbital_max_rnorm 0.33290190897579E-06 +$last SCF energy change = -1.1038956 +$subenergy Etot E1 Ej Ex En +-1.103895579465 -2.716575598587 0.000000000000 0.000000000000 0.8969105269542 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y -0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.24952016E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/coord b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/coord new file mode 100644 index 0000000..02f6680 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/energy b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/energy new file mode 100644 index 0000000..87ed03a --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.103895579465 1.25489709 -2.35879267 -.2495201612435E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/gradient b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/gradient new file mode 100644 index 0000000..1bdb010 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1288475956 |dE/dxyz| = 0.294041 + 0.00000000000000 0.00000000000000 -0.55746920676460 h + 0.00000000000000 0.00000000000000 0.55746920676460 h + 0.00000000000000D+00 0.00000000000000D+00 0.20791838946984D+00 + 0.00000000000000D+00 0.00000000000000D+00 -.20791838946984D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/mos b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/mos new file mode 100644 index 0000000..4f91024 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1038955795 a.u. +# + 1 a eigenvalue=-.64251825259087D+00 nsaos=10 +0.42202592730484D+000.13686995808026D+00-.69909094209042D-16-.29329022739347D-16 +0.25948204475745D-010.42202592730484D+000.13686995808026D+00-.38090934729146D-16 +0.18483813281981D-15-.25948204475742D-01 + 2 a eigenvalue=0.22239442092678D+00 nsaos=10 +0.10379134215773D+000.25063731980126D+01-.37846707308064D-170.21097996743744D-15 +0.35555797154905D-02-.10379134215774D+00-.25063731980126D+01-.18771627775399D-16 +-.13720173773013D-150.35555797154903D-02 + 3 a eigenvalue=0.44294624072153D+00 nsaos=10 +-.65093720226621D+000.72081553504389D+000.11156471485933D-15-.72278724978893D-16 +0.14124157479881D-01-.65093720226621D+000.72081553504391D+000.11346943801560D-15 +-.20356394551953D-15-.14124157479881D-01 + 4 a eigenvalue=0.11077285813849D+01 nsaos=10 +-.69614126176978D+000.16921361729551D+010.38125362257080D-16-.26889315619268D-15 +0.43968724124635D+000.69614126176978D+00-.16921361729551D+01-.51985513605229D-16 +0.11462657660848D-150.43968724124635D+00 + 5 a eigenvalue=0.14430291490513D+01 nsaos=10 +0.17912950829693D-150.29268412519584D-150.51964057346793D+00-.20218393937600D+00 +-.15653982202383D-150.27730701736641D-15-.67517540539476D-150.51964057346792D+00 +-.20218393937599D+000.25182055263954D-15 + 6 a eigenvalue=0.14430291490513D+01 nsaos=10 +-.90899510141185D-150.91593399531575D-150.20218393937600D+000.51964057346792D+00 +0.89511731360403D-15-.65225602696728D-150.14571677198205D-150.20218393937599D+00 +0.51964057346793D+00-.70776717819854D-15 + 7 a eigenvalue=0.22460701493637D+01 nsaos=10 +0.44101988798884D+00-.22250970272960D+00-.55306437704752D-14-.33863411235499D-14 +-.81631748766166D+000.44101988798884D+00-.22250970272961D+000.56269337303554D-14 +0.47973345563720D-140.81631748766166D+00 + 8 a eigenvalue=0.23385188067588D+01 nsaos=10 +0.26033404816990D-14-.13060157079506D-140.11269568697118D+010.78498944742281D-01 +-.44215934899367D-140.23624068429130D-14-.15321330473284D-14-.11269568697118D+01 +-.78498944742282D-010.42907560123086D-14 + 9 a eigenvalue=0.23385188067588D+01 nsaos=10 +-.14571677198205D-14-.52735593669695D-150.78498944742282D-01-.11269568697118D+01 +0.25535129566379D-14-.16653345369377D-140.27200464103316D-14-.78498944742283D-01 +0.11269568697118D+01-.29698465908723D-14 + 10 a eigenvalue=0.50740769524163D+01 nsaos=10 +0.44843653010749D+01-.62559994623936D+000.14142359735665D-16-.28187947684863D-16 +0.23927591553052D+01-.44843653010749D+010.62559994623936D+00-.54704289116464D-17 +0.33386155089529D-160.23927591553052D+01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/ricc2.out b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/ricc2.out new file mode 100644 index 0000000..b987fda --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_1/ricc2.out @@ -0,0 +1,536 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:49:04.099 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.55746921 h 1.000 0 + 0.00000000 0.00000000 0.55746921 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1038955794650 + Maximum orbital residual is 0.3329019089758E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 0.6 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.128847595589 + EMP2 from traces: -1.128847595589 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.31E-01 ( 1) + 2 1 0.00 0.40E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.57E-04 ( 1) + 2 1 0.00 0.86E-16 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9852 0.0064 0.0034 0.0022 0.0022 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.74 % ( 1 a ) + virtual : 0.32 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9852 0.0064 0.0034 0.0022 0.0022 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.74 % ( 1 a ) + virtual : 0.32 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1288475956 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.626 0.626 in a.u. + + rotational constants + 0.00000 96.08926 96.08926 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.33748168 | -1.33748168 | 0.00000000 | + | xxqudlen (relax) | -1.32971390 | -1.32971390 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.33748168 | -1.33748168 | 0.00000000 | + | yyqudlen (relax) | -1.32971390 | -1.32971390 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.01989203 | -1.64143587 | 0.62154383 | + | zzqudlen (relax) | -1.01826287 | -1.63980670 | 0.62154383 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.15572552 0.00000000 -0.00000000 + y -0.15572552 -0.00000000 + z 0.31145103 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.15572552 a.u. + < Q(y'y') > = -0.15572552 a.u. + < Q(z'z') > = 0.31145103 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.32971390 -0.00000000 0.00000000 + y 1.32971390 0.00000000 + z 1.63980670 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.32971390 a.u. + < y'y'> = 1.32971390 a.u. + < z'z'> = 1.63980670 a.u. + + Isotropic second moment: alpha = 1.43307817 a.u. + + Anisotropy of second moment: beta = 0.31009280 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.15879482 0.00000000 -0.00000000 + y -0.15879482 -0.00000000 + z 0.31758964 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.15879482 a.u. + < Q(y'y') > = -0.15879482 a.u. + < Q(z'z') > = 0.31758964 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.33748168 -0.00000000 0.00000000 + y 1.33748168 0.00000000 + z 1.64143587 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.33748168 a.u. + < y'y'> = 1.33748168 a.u. + < z'z'> = 1.64143587 a.u. + + Isotropic second moment: alpha = 1.43879974 a.u. + + Anisotropy of second moment: beta = 0.30395419 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.2079184D+00 -0.2079184D+00 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,-.222D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.20791839 (atom 2 h ) + gradient norm : 0.29404101 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.07 seconds + total wall-time : 0.17 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 14:49:04.246 + diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/auxbasis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/auxbasis new file mode 100644 index 0000000..9a5e3d6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/auxbasis @@ -0,0 +1,41 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/basis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/control b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/control new file mode 100644 index 0000000..4b9fd44 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$rij +$jbas file=auxbasis +$orbital_max_rnorm 0.29012798379182E-06 +$last SCF energy change = -1.1187352 +$subenergy Etot E1 Ej Ex En +-1.118735166950 -2.641683829991 0.000000000000 0.000000000000 0.8268393920359 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y 0.00000000000000 z -0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.25395947E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/coord b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/coord new file mode 100644 index 0000000..8dcb300 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/energy b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/energy new file mode 100644 index 0000000..ce62e27 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.118735166950 1.19816530 -2.31690047 -.2539594675817E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/gradient b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/gradient new file mode 100644 index 0000000..1f1e98f --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1441311137 |dE/dxyz| = 0.169573 + 0.00000000000000 0.00000000000000 -0.60471235988025 h + 0.00000000000000 0.00000000000000 0.60471235988025 h + 0.00000000000000D+00 0.00000000000000D+00 0.11990627517426D+00 + 0.00000000000000D+00 0.00000000000000D+00 -.11990627517425D+00 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/mos b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/mos new file mode 100644 index 0000000..a1e6f3e --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1187351669 a.u. +# + 1 a eigenvalue=-.62473259469855D+00 nsaos=10 +0.41619559701491D+000.14927433700616D+00-.82826040383002D-16-.43622286724677D-16 +0.24168213100224D-010.41619559701491D+000.14927433700616D+000.61448084267204D-16 +-.19602460703592D-17-.24168213100221D-01 + 2 a eigenvalue=0.21400774902311D+00 nsaos=10 +0.11690251220166D+000.22961413092992D+010.18093858550241D-150.37213717088537D-15 +0.48928079261410D-02-.11690251220166D+00-.22961413092992D+01-.21382786034649D-15 +-.27627401055693D-150.48928079261406D-02 + 3 a eigenvalue=0.45499569566569D+00 nsaos=10 +-.66751303199676D+000.72268616636354D+000.26167341593785D-150.18306288409756D-16 +0.57265251269659D-02-.66751303199676D+000.72268616636354D+000.11059513284330D-15 +0.46293113192313D-16-.57265251269674D-02 + 4 a eigenvalue=0.10537410027678D+01 nsaos=10 +-.75118973711572D+000.16494222583176D+010.81059924035728D-160.11906400748439D-15 +0.41309458952590D+000.75118973711572D+00-.16494222583176D+010.18672401759477D-16 +-.20570139033782D-150.41309458952590D+00 + 5 a eigenvalue=0.14340629611765D+01 nsaos=10 +-.24633073358871D-150.51694759584109D-150.52093527724837D+000.22303486031303D+00 +-.10755285551056D-15-.45796699765788D-150.33306690738755D-150.52093527724836D+00 +0.22303486031303D+000.19081958235745D-16 + 6 a eigenvalue=0.14340629611765D+01 nsaos=10 +-.45275442263314D-15-.96378660435885D-16-.22303486031303D+000.52093527724836D+00 +0.24855912419530D-15-.31814029329448D-150.41316582643454D-15-.22303486031303D+00 +0.52093527724837D+00-.13320854795419D-15 + 7 a eigenvalue=0.22011875394651D+01 nsaos=10 +0.43277584789500D+00-.21841836784035D+000.12493216275418D-140.12143018299433D-14 +-.76996034881949D+000.43277584789500D+00-.21841836784035D+00-.14391271707032D-14 +-.10330020805988D-140.76996034881949D+00 + 8 a eigenvalue=0.23003124230429D+01 nsaos=10 +-.59674487573602D-15-.20816681711722D-150.45058771947362D+000.96218004411757D+00 +0.10234868508263D-14-.11032841307212D-140.17347234759768D-15-.45058771947362D+00 +-.96218004411757D+00-.13496148643100D-14 + 9 a eigenvalue=0.23003124230429D+01 nsaos=10 +-.66446086497395D-150.11065739044881D-140.96218004411757D+00-.45058771947363D+00 +0.66491206127872D-15-.58803236973444D-16-.52462909883822D-15-.96218004411757D+00 +0.45058771947363D+00-.47061081661151D-15 + 10 a eigenvalue=0.45587175524930D+01 nsaos=10 +0.37622481258824D+01-.41301921451173D+000.14467297926963D-160.10747595433478D-16 +0.22798370163480D+01-.37622481258824D+010.41301921451173D+00-.10460027183857D-16 +-.13767451492674D-160.22798370163480D+01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/ricc2.out b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/ricc2.out new file mode 100644 index 0000000..2228d58 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_2/ricc2.out @@ -0,0 +1,536 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:49:04.346 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.60471236 h 1.000 0 + 0.00000000 0.00000000 0.60471236 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1187351669500 + Maximum orbital residual is 0.2901279837918E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.144131113708 + EMP2 from traces: -1.144131113708 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.30E-01 ( 1) + 2 1 0.00 0.21E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.90E-04 ( 1) + 2 1 0.00 0.29E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9843 0.0072 0.0035 0.0021 0.0021 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.79 % ( 1 a ) + virtual : 0.36 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9843 0.0072 0.0035 0.0021 0.0021 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.78 % ( 1 a ) + virtual : 0.36 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1441311137 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.737 0.737 in a.u. + + rotational constants + 0.00000 81.66180 81.66180 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.39508863 | -1.39508863 | 0.00000000 | + | xxqudlen (relax) | -1.38440317 | -1.38440317 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.39508863 | -1.39508863 | 0.00000000 | + | yyqudlen (relax) | -1.38440317 | -1.38440317 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.04308178 | -1.77443585 | 0.73135408 | + | zzqudlen (relax) | -1.03962262 | -1.77097670 | 0.73135408 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.17239028 0.00000000 -0.00000000 + y -0.17239028 -0.00000000 + z 0.34478055 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.17239028 a.u. + < Q(y'y') > = -0.17239028 a.u. + < Q(z'z') > = 0.34478055 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.38440317 -0.00000000 0.00000000 + y 1.38440317 0.00000000 + z 1.77097670 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.38440317 a.u. + < y'y'> = 1.38440317 a.u. + < z'z'> = 1.77097670 a.u. + + Isotropic second moment: alpha = 1.51326102 a.u. + + Anisotropy of second moment: beta = 0.38657352 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y 0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.17600343 0.00000000 -0.00000000 + y -0.17600343 -0.00000000 + z 0.35200685 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.17600343 a.u. + < Q(y'y') > = -0.17600343 a.u. + < Q(z'z') > = 0.35200685 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.39508863 -0.00000000 0.00000000 + y 1.39508863 0.00000000 + z 1.77443585 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.39508863 a.u. + < y'y'> = 1.39508863 a.u. + < z'z'> = 1.77443585 a.u. + + Isotropic second moment: alpha = 1.52153770 a.u. + + Anisotropy of second moment: beta = 0.37934723 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.1199063D+00 -0.1199063D+00 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.167D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.11990628 (atom 1 h ) + gradient norm : 0.16957308 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 14:49:04.370 + diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/auxbasis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/auxbasis new file mode 100644 index 0000000..9a5e3d6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/auxbasis @@ -0,0 +1,41 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/basis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/control b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/control new file mode 100644 index 0000000..0c79057 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$rij +$jbas file=auxbasis +$orbital_max_rnorm 0.25371400510591E-06 +$last SCF energy change = -1.1264785 +$subenergy Etot E1 Ej Ex En +-1.126478492073 -2.570666477439 0.000000000000 0.000000000000 0.7669234940623 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000000 y 0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.25822536E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/coord b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/coord new file mode 100644 index 0000000..f26870d --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/energy b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/energy new file mode 100644 index 0000000..eaba115 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.126478492073 1.14623115 -2.27270965 -.2582253603033E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/gradient b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/gradient new file mode 100644 index 0000000..32a296c --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1523010281 |dE/dxyz| = 0.079332 + 0.00000000000000 0.00000000000000 -0.65195551299589 h + 0.00000000000000 0.00000000000000 0.65195551299589 h + 0.00000000000000D+00 0.00000000000000D+00 0.56096342745556D-01 + 0.00000000000000D+00 0.00000000000000D+00 -.56096342745556D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/mos b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/mos new file mode 100644 index 0000000..fce7164 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1264784921 a.u. +# + 1 a eigenvalue=-.60806870307257D+00 nsaos=10 +0.41041382719590D+000.16138355335651D+000.19345018128301D-15-.11931863953156D-15 +0.22853188625077D-010.41041382719590D+000.16138355335651D+000.14338849618958D-15 +-.46986784845270D-16-.22853188625079D-01 + 2 a eigenvalue=0.20516977488681D+00 nsaos=10 +0.12918169998577D+000.21142438041667D+010.13113326666350D-150.93688327890707D-16 +0.54370852978096D-02-.12918169998576D+00-.21142438041667D+01-.17463877827339D-15 +-.34566921200517D-160.54370852978094D-02 + 3 a eigenvalue=0.46707273520354D+00 nsaos=10 +-.68400126892953D+000.72460404991265D+00-.17182304649555D-160.23752028968022D-15 +-.25118324271587D-02-.68400126892953D+000.72460404991265D+00-.13145994576812D-15 +0.42658021936215D-150.25118324271590D-02 + 4 a eigenvalue=0.10056709977960D+01 nsaos=10 +-.80961099943754D+000.16148252444108D+010.88735336789345D-17-.10260952534931D-15 +0.37786096910102D+000.80961099943753D+00-.16148252444108D+01-.19665209341666D-15 +-.17379169888011D-150.37786096910102D+00 + 5 a eigenvalue=0.14265337956032D+01 nsaos=10 +0.18119597266870D-15-.24537008282179D-15-.21894124236450D+000.53286235816917D+00 +-.12077901476228D-150.74201462348672D-15-.11344935470609D-14-.21894124236450D+00 +0.53286235816917D+000.27434491491118D-15 + 6 a eigenvalue=0.14265337956032D+01 nsaos=10 +0.54960374625409D-16-.14119494653207D-150.53286235816917D+000.21894124236450D+00 +0.63613720902690D-150.31981627870572D-15-.56207118467697D-150.53286235816917D+00 +0.21894124236450D+00-.42390755971452D-15 + 7 a eigenvalue=0.21516565375116D+01 nsaos=10 +0.42444484793909D+00-.21423659315719D+00-.96280430687015D-150.35002634467926D-14 +-.73231186099156D+000.42444484793909D+00-.21423659315719D+000.23180377304329D-14 +-.34456255762545D-140.73231186099156D+00 + 8 a eigenvalue=0.22617318619625D+01 nsaos=10 +0.14432899320127D-140.49960036108132D-150.26512333204092D+00-.97110479698872D+00 +-.27790270085148D-140.16098233857065D-14-.12767564783189D-14-.26512333204092D+00 +0.97110479698872D+000.29490299091606D-14 + 9 a eigenvalue=0.22617318619625D+01 nsaos=10 +0.20292751174322D-15-.10764127737080D-150.97110479698872D+000.26512333204091D+00 +-.65632171610714D-15-.11725925783437D-150.13655733497710D-15-.97110479698872D+00 +-.26512333204092D+000.41323520171746D-15 + 10 a eigenvalue=0.41314871963403D+01 nsaos=10 +0.31053335388200D+01-.23632851611320D+000.12835197099612D-160.36288588338785D-16 +0.21341265657790D+01-.31053335388200D+010.23632851611320D+00-.36406353605877D-16 +-.19154901604892D-160.21341265657790D+01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/ricc2.out b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/ricc2.out new file mode 100644 index 0000000..7670683 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_3/ricc2.out @@ -0,0 +1,536 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:49:04.479 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.65195551 h 1.000 0 + 0.00000000 0.00000000 0.65195551 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1264784920730 + Maximum orbital residual is 0.2537140051059E-06 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.152301028103 + EMP2 from traces: -1.152301028103 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.27E-01 ( 1) + 2 1 0.00 0.70E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.11E-03 ( 1) + 2 1 0.00 0.16E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9833 0.0081 0.0036 0.0020 0.0020 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.83 % ( 1 a ) + virtual : 0.41 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9834 0.0081 0.0036 0.0020 0.0020 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.83 % ( 1 a ) + virtual : 0.41 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1523010281 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.857 0.857 in a.u. + + rotational constants + 0.00000 70.25556 70.25556 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.45276513 | -1.45276513 | 0.00000000 | + | xxqudlen (relax) | -1.43883251 | -1.43883251 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.45276513 | -1.45276513 | 0.00000000 | + | yyqudlen (relax) | -1.43883251 | -1.43883251 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.06427408 | -1.91436606 | 0.85009198 | + | zzqudlen (relax) | -1.05884767 | -1.90893965 | 0.85009198 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.18999242 0.00000000 0.00000000 + y -0.18999242 -0.00000000 + z 0.37998483 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.18999242 a.u. + < Q(y'y') > = -0.18999242 a.u. + < Q(z'z') > = 0.37998483 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.43883251 -0.00000000 -0.00000000 + y 1.43883251 0.00000000 + z 1.90893965 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.43883251 a.u. + < y'y'> = 1.43883251 a.u. + < z'z'> = 1.90893965 a.u. + + Isotropic second moment: alpha = 1.59553489 a.u. + + Anisotropy of second moment: beta = 0.47010715 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.19424553 0.00000000 0.00000000 + y -0.19424553 -0.00000000 + z 0.38849106 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.19424553 a.u. + < Q(y'y') > = -0.19424553 a.u. + < Q(z'z') > = 0.38849106 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.45276513 -0.00000000 -0.00000000 + y 1.45276513 0.00000000 + z 1.91436606 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.45276513 a.u. + < y'y'> = 1.45276513 a.u. + < z'z'> = 1.91436606 a.u. + + Isotropic second moment: alpha = 1.60663211 a.u. + + Anisotropy of second moment: beta = 0.46160092 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.5609634D-01 -0.5609634D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.000D+00) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.56096343E-01 (atom 1 h ) + gradient norm : 0.79332209E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 14:49:04.502 + diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/auxbasis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/auxbasis new file mode 100644 index 0000000..9a5e3d6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/auxbasis @@ -0,0 +1,41 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/basis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/control b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/control new file mode 100644 index 0000000..0c48ee6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$rij +$jbas file=auxbasis +$orbital_max_rnorm 0.20175117933906E-05 +$last SCF energy change = -1.1290588 +$subenergy Etot E1 Ej Ex En +-1.129058811960 -2.503429714676 0.000000000000 0.000000000000 0.7151043390581 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y -0.00000000000000 z 0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.26235235E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/coord b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/coord new file mode 100644 index 0000000..d2f109c --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/energy b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/energy new file mode 100644 index 0000000..9227ae8 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.129058811960 1.09875546 -2.22781427 -.2623523454628E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/gradient b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/gradient new file mode 100644 index 0000000..9c5ae10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1552940465 |dE/dxyz| = 0.013446 + 0.00000000000000 0.00000000000000 -0.69919866611153 h + 0.00000000000000 0.00000000000000 0.69919866611153 h + 0.00000000000000D+00 0.00000000000000D+00 0.95075663193350D-02 + 0.00000000000000D+00 0.00000000000000D+00 -.95075663193350D-02 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/mos b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/mos new file mode 100644 index 0000000..4c2d117 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1290588120 a.u. +# + 1 a eigenvalue=-.59244792243911D+00 nsaos=10 +0.40468887187420D+000.17319041307758D+00-.92473042104957D-160.17847685297308D-15 +0.21905052958056D-010.40468887187420D+000.17319041307758D+00-.33890486547839D-15 +0.25721280806568D-15-.21905052958057D-01 + 2 a eigenvalue=0.19590956473383D+00 nsaos=10 +0.14082132422968D+000.19547678890786D+010.16331232964913D-160.24063033908918D-16 +0.50658596466741D-02-.14082132422968D+00-.19547678890786D+010.21159554566593D-16 +-.10440509662440D-150.50658596466742D-02 + 3 a eigenvalue=0.47912264825781D+00 nsaos=10 +-.70037792798925D+000.72658519365996D+00-.27755575615629D-16-.11102230246252D-15 +-.10664421466057D-01-.70037792798925D+000.72658519365996D+000.38857805861880D-15 +-.36082248300318D-150.10664421466056D-01 + 4 a eigenvalue=0.96291760382790D+00 nsaos=10 +-.86379485006458D+000.15845630855634D+010.76281524872046D-160.25650932019765D-15 +0.33756175477420D+000.86379485006458D+00-.15845630855634D+01-.18799213723206D-15 +-.10907623441200D-150.33756175477420D+00 + 5 a eigenvalue=0.14206998905633D+01 nsaos=10 +0.10824674490095D-14-.64878658001533D-150.53249560439755D+00-.24397974679072D+00 +-.79103390504542D-150.14398204850607D-14-.11466522176207D-140.53249560439755D+00 +-.24397974679072D+000.94368957093138D-15 + 6 a eigenvalue=0.14206998905633D+01 nsaos=10 +-.13181591293743D-15-.31764937900124D-160.24397974679072D+000.53249560439755D+00 +-.12190390334465D-15-.35941769419942D-150.22309427974410D-150.24397974679072D+00 +0.53249560439755D+000.42747245061418D-16 + 7 a eigenvalue=0.20979606506230D+01 nsaos=10 +0.41602637655155D+00-.20993660759588D+00-.28973882830676D-14-.49203139315822D-14 +-.70172663339753D+000.41602637655155D+00-.20993660759588D+000.68360515181141D-15 +0.56348003180943D-140.70172663339753D+00 + 8 a eigenvalue=0.22230553062379D+01 nsaos=10 +-.73794799316694D-150.11327083426078D-140.81092732210157D+00-.51369152310622D+00 +0.99991214640711D-15-.78432700016118D-150.51007524233747D-15-.81092732210157D+00 +0.51369152310623D+00-.10181757935434D-14 + 9 a eigenvalue=0.22230553062379D+01 nsaos=10 +0.29629076969684D-14-.17173762412170D-140.51369152310622D+000.81092732210157D+00 +-.45519144009631D-140.18318679906315D-14-.10755285551056D-15-.51369152310623D+00 +-.81092732210157D+000.41078251911131D-14 + 10 a eigenvalue=0.37954802483551D+01 nsaos=10 +0.25345616026004D+01-.94483715572409D-010.27838831200175D-160.20202559851194D-16 +0.19758811187738D+01-.25345616026004D+010.94483715572410D-01-.79335749786299D-17 +-.28113206625050D-160.19758811187738D+01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/ricc2.out b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/ricc2.out new file mode 100644 index 0000000..c84fe11 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_4/ricc2.out @@ -0,0 +1,536 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:49:04.603 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.69919867 h 1.000 0 + 0.00000000 0.00000000 0.69919867 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1290588119600 + Maximum orbital residual is 0.2017511793391E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.155294046506 + EMP2 from traces: -1.155294046506 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.24E-01 ( 1) + 2 1 0.00 0.14E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.13E-03 ( 1) + 2 1 0.00 0.19E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9823 0.0092 0.0037 0.0019 0.0019 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.88 % ( 1 a ) + virtual : 0.46 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9824 0.0092 0.0037 0.0019 0.0019 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.88 % ( 1 a ) + virtual : 0.46 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1552940465 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 0.986 0.986 in a.u. + + rotational constants + 0.00000 61.08231 61.08231 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.51017434 | -1.51017434 | 0.00000000 | + | xxqudlen (relax) | -1.49269137 | -1.49269137 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.51017434 | -1.51017434 | 0.00000000 | + | yyqudlen (relax) | -1.49269137 | -1.49269137 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.08326979 | -2.06102734 | 0.97775755 | + | zzqudlen (relax) | -1.07580030 | -2.05355785 | 0.97775755 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.20844553 0.00000000 0.00000000 + y -0.20844553 -0.00000000 + z 0.41689107 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.20844553 a.u. + < Q(y'y') > = -0.20844553 a.u. + < Q(z'z') > = 0.41689107 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.49269137 -0.00000000 -0.00000000 + y 1.49269137 0.00000000 + z 2.05355785 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.49269137 a.u. + < y'y'> = 1.49269137 a.u. + < z'z'> = 2.05355785 a.u. + + Isotropic second moment: alpha = 1.67964686 a.u. + + Anisotropy of second moment: beta = 0.56086648 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.21345228 0.00000000 0.00000000 + y -0.21345228 -0.00000000 + z 0.42690455 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.21345228 a.u. + < Q(y'y') > = -0.21345228 a.u. + < Q(z'z') > = 0.42690455 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.51017434 -0.00000000 -0.00000000 + y 1.51017434 0.00000000 + z 2.06102734 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.51017434 a.u. + < y'y'> = 1.51017434 a.u. + < z'z'> = 2.06102734 a.u. + + Isotropic second moment: alpha = 1.69379200 a.u. + + Anisotropy of second moment: beta = 0.55085300 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz 0.9507566D-02 -0.9507566D-02 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.555D-16) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.95075663E-02 (atom 1 h ) + gradient norm : 0.13445729E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 14:49:04.627 + diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/auxbasis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/auxbasis new file mode 100644 index 0000000..9a5e3d6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/auxbasis @@ -0,0 +1,41 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/basis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/control b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/control new file mode 100644 index 0000000..eaf5191 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$rij +$jbas file=auxbasis +$orbital_max_rnorm 0.17894824199817E-05 +$last SCF energy change = -1.1278613 +$subenergy Etot E1 Ej Ex En +-1.127861271124 -2.439832270022 0.000000000000 0.000000000000 0.6698445707633 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y -0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.26638871E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/coord b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/coord new file mode 100644 index 0000000..f9669b5 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/energy b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/energy new file mode 100644 index 0000000..68b775f --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.127861271124 1.05538187 -2.18324314 -.2663887088660E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/gradient b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/gradient new file mode 100644 index 0000000..2bcb6ce --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1545001420 |dE/dxyz| = 0.034802 + 0.00000000000000 0.00000000000000 -0.74644181922718 h + 0.00000000000000 0.00000000000000 0.74644181922718 h + 0.00000000000000D+00 0.00000000000000D+00 -.24608757277623D-01 + 0.00000000000000D+00 0.00000000000000D+00 0.24608757277623D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/mos b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/mos new file mode 100644 index 0000000..89f1fd2 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1278612711 a.u. +# + 1 a eigenvalue=-.57778937470892D+00 nsaos=10 +0.39903436259299D+000.18468833268199D+00-.21588955846855D-15-.25541984481374D-16 +0.21245102783282D-010.39903436259299D+000.18468833268199D+00-.19895263843291D-15 +0.33126950390061D-15-.21245102783281D-01 + 2 a eigenvalue=0.18626587737287D+00 nsaos=10 +0.15217570480046D+000.18134435534842D+01-.11855714606739D-15-.16194492908569D-15 +0.39185716121426D-02-.15217570480046D+00-.18134435534842D+010.40180744549042D-16 +0.20373941299653D-150.39185716121428D-02 + 3 a eigenvalue=0.49109818431868D+00 nsaos=10 +-.71661793605723D+000.72864262565324D+000.39677399365655D-160.10154800183538D-15 +-.18779727309434D-01-.71661793605723D+000.72864262565324D+000.24911680612386D-15 +-.18680603896861D-150.18779727309434D-01 + 4 a eigenvalue=0.92477639745409D+00 nsaos=10 +-.90847312345034D+000.15564066669013D+010.34933593591948D-150.87855677926433D-16 +0.29624737319638D+000.90847312345034D+00-.15564066669013D+01-.19728106236329D-15 +-.27503353451313D-160.29624737319638D+00 + 5 a eigenvalue=0.14167921935800D+01 nsaos=10 +0.15779939123010D-15-.85788085841904D-160.57712847759544D+00-.14669878558353D+00 +0.68384913659626D-160.98668089776731D-16-.23077590105234D-150.57712847759544D+00 +-.14669878558353D+00-.22526362313748D-15 + 6 a eigenvalue=0.14167921935800D+01 nsaos=10 +0.24136089169845D-160.11115134815964D-150.14669878558353D+000.57712847759544D+00 +0.93419961909069D-16-.22243724741235D-150.39837966935965D-150.14669878558353D+00 +0.57712847759544D+00-.14021941758420D-16 + 7 a eigenvalue=0.20407965033568D+01 nsaos=10 +0.40749750538384D+00-.20548228698500D+000.16789732503346D-140.89741987911179D-14 +-.67697398179198D+000.40749750538384D+00-.20548228698500D+00-.11627571894592D-14 +-.87641039773699D-140.67697398179198D+00 + 8 a eigenvalue=0.21845341685338D+01 nsaos=10 +-.39044082510924D-140.94621671374359D-150.18300012500705D+000.90224042574801D+00 +0.69214841586246D-14-.44531815916330D-140.27448020610697D-14-.18300012500705D+00 +-.90224042574801D+00-.72241312500848D-14 + 9 a eigenvalue=0.21845341685338D+01 nsaos=10 +0.75927232114107D-15-.48665897620150D-150.90224042574801D+00-.18300012500705D+00 +-.40396704924091D-15-.16043980712675D-160.51390174632181D-15-.90224042574801D+00 +0.18300012500705D+000.19194088981075D-15 + 10 a eigenvalue=0.35379093363416D+01 nsaos=10 +0.20547688217199D+010.16573658401931D-01-.92426201816446D-180.24606211970916D-16 +0.18199276005846D+01-.20547688217199D+01-.16573658401932D-010.15120872237090D-17 +-.62663732669742D-160.18199276005846D+01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/ricc2.out b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/ricc2.out new file mode 100644 index 0000000..d4c6398 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_5/ricc2.out @@ -0,0 +1,536 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:49:04.726 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.74644182 h 1.000 0 + 0.00000000 0.00000000 0.74644182 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1278612711240 + Maximum orbital residual is 0.1789482419982E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.154500142011 + EMP2 from traces: -1.154500142011 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.22E-01 ( 1) + 2 1 0.00 0.12E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.13E-03 ( 1) + 2 1 0.00 0.27E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9812 0.0104 0.0037 0.0018 0.0018 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.94 % ( 1 a ) + virtual : 0.52 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9813 0.0104 0.0037 0.0018 0.0018 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -0.94 % ( 1 a ) + virtual : 0.52 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1545001420 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.123 1.123 in a.u. + + rotational constants + 0.00000 53.59505 53.59505 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.56700559 | -1.56700559 | 0.00000000 | + | xxqudlen (relax) | -1.54569421 | -1.54569421 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xyqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.56700559 | -1.56700559 | 0.00000000 | + | yyqudlen (relax) | -1.54569421 | -1.54569421 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.09992346 | -2.21427424 | 1.11435078 | + | zzqudlen (relax) | -1.09039474 | -2.20474552 | 1.11435078 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.22764974 -0.00000000 -0.00000000 + y -0.22764974 -0.00000000 + z 0.45529948 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.22764974 a.u. + < Q(y'y') > = -0.22764974 a.u. + < Q(z'z') > = 0.45529948 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.54569421 0.00000000 0.00000000 + y 1.54569421 0.00000000 + z 2.20474552 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.54569421 a.u. + < y'y'> = 1.54569421 a.u. + < z'z'> = 2.20474552 a.u. + + Isotropic second moment: alpha = 1.76537798 a.u. + + Anisotropy of second moment: beta = 0.65905130 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.23354106 -0.00000000 -0.00000000 + y -0.23354106 -0.00000000 + z 0.46708213 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.23354106 a.u. + < Q(y'y') > = -0.23354106 a.u. + < Q(z'z') > = 0.46708213 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.56700559 0.00000000 0.00000000 + y 1.56700559 0.00000000 + z 2.21427424 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.56700559 a.u. + < y'y'> = 1.56700559 a.u. + < z'z'> = 2.21427424 a.u. + + Isotropic second moment: alpha = 1.78276180 a.u. + + Anisotropy of second moment: beta = 0.64726865 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.2460876D-01 0.2460876D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.555D-16) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.24608757E-01 (atom 2 h ) + gradient norm : 0.34802038E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 14:49:04.748 + diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/auxbasis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/auxbasis new file mode 100644 index 0000000..9a5e3d6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/auxbasis @@ -0,0 +1,41 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/basis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/control b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/control new file mode 100644 index 0000000..5afa72d --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$rij +$jbas file=auxbasis +$orbital_max_rnorm 0.15908347320836E-05 +$last SCF energy change = -1.1238950 +$subenergy Etot E1 Ej Ex En +-1.123895027777 -2.379704365950 0.000000000000 0.000000000000 0.6299728701226 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x 0.00000000000000 y -0.00000000000000 z -0.00000000000000 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.27039320E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/coord b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/coord new file mode 100644 index 0000000..8165f37 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/energy b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/energy new file mode 100644 index 0000000..fddc46b --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.123895027777 1.01575761 -2.13965264 -.2703931995529E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/gradient b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/gradient new file mode 100644 index 0000000..b40a79d --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1509343477 |dE/dxyz| = 0.070057 + 0.00000000000000 0.00000000000000 -0.79368497234282 h + 0.00000000000000 0.00000000000000 0.79368497234282 h + 0.00000000000000D+00 0.00000000000000D+00 -.49538022056073D-01 + 0.00000000000000D+00 0.00000000000000D+00 0.49538022056073D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/mos b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/mos new file mode 100644 index 0000000..876a659 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1238950278 a.u. +# + 1 a eigenvalue=-.56401541816678D+00 nsaos=10 +0.39346069066843D+000.19587737177575D+00-.38018148647308D-160.61090044797281D-16 +0.20811795501885D-010.39346069066843D+000.19587737177575D+00-.25783464436905D-16 +0.19308809027097D-15-.20811795501885D-01 + 2 a eigenvalue=0.17628424428587D+00 nsaos=10 +0.16352204159251D+000.16871821552977D+01-.15929453156761D-16-.68828633286826D-16 +0.22624304973058D-02-.16352204159251D+00-.16871821552977D+010.34838236526159D-16 +-.23491152608346D-160.22624304973057D-02 + 3 a eigenvalue=0.50296495169193D+00 nsaos=10 +0.73269431960769D+00-.73078324803445D+00-.63837823915947D-150.16653345369377D-15 +0.26887893558417D-010.73269431960769D+00-.73078324803445D+00-.83266726846887D-16 +-.27755575615629D-15-.26887893558416D-01 + 4 a eigenvalue=0.89065427670177D+00 nsaos=10 +-.94168552428826D+000.15293394953743D+01-.27640007484217D-160.48921096318145D-16 +0.25702345154905D+000.94168552428826D+00-.15293394953743D+010.72517823662066D-16 +0.26037139251822D-170.25702345154905D+00 + 5 a eigenvalue=0.14149974222161D+01 nsaos=10 +0.31781205461399D-15-.35572608626760D-150.60456929931455D+000.28287609462191D-01 +-.82784670059608D-150.14058780743687D-150.26171565824392D-150.60456929931455D+00 +0.28287609462193D-010.72819738525488D-15 + 6 a eigenvalue=0.14149974222161D+01 nsaos=10 +-.20246216288043D-15-.16926754940709D-15-.28287609462192D-010.60456929931455D+00 +-.32871971763727D-160.13156523867419D-160.29592968375509D-15-.28287609462192D-01 +0.60456929931455D+00-.22428477730149D-16 + 7 a eigenvalue=0.19810168975745D+01 nsaos=10 +0.39881733964565D+00-.20083074830250D+000.51436727533987D-150.25169204674904D-14 +-.65711284120327D+000.39881733964565D+00-.20083074830250D+00-.23107161915824D-14 +-.25870599490604D-140.65711284120327D+00 + 8 a eigenvalue=0.21463975317717D+01 nsaos=10 +0.57936967935591D-160.32840754546254D-150.75557705750767D+00-.46528168695918D+00 +-.11765242409696D-160.12935597059176D-14-.16105595043091D-14-.75557705750767D+00 +0.46528168695918D+000.40734355780475D-15 + 9 a eigenvalue=0.21463975317717D+01 nsaos=10 +-.15543122344752D-140.24286128663675D-150.46528168695918D+000.75557705750767D+00 +0.21094237467878D-14-.11102230246252D-140.10338951916822D-14-.46528168695918D+00 +-.75557705750767D+00-.20816681711722D-14 + 10 a eigenvalue=0.33407444930944D+01 nsaos=10 +0.16597391630440D+010.10198280378772D+000.24111857623106D-160.24969812522717D-16 +0.16747832914636D+01-.16597391630440D+01-.10198280378772D+000.28162116027503D-16 +-.82932038505534D-170.16747832914636D+01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/ricc2.out b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/ricc2.out new file mode 100644 index 0000000..b3a7def --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_6/ricc2.out @@ -0,0 +1,536 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:49:04.846 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.79368497 h 1.000 0 + 0.00000000 0.00000000 0.79368497 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 0.9 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 0.8 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1238950277770 + Maximum orbital residual is 0.1590834732084E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.150934347732 + EMP2 from traces: -1.150934347732 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.19E-01 ( 1) + 2 1 0.00 0.29E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.14E-03 ( 1) + 2 1 0.00 0.11E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9800 0.0117 0.0038 0.0017 0.0017 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.00 % ( 1 a ) + virtual : 0.58 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9801 0.0117 0.0037 0.0017 0.0017 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.00 % ( 1 a ) + virtual : 0.58 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1509343477 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.270 1.270 in a.u. + + rotational constants + 0.00000 47.40458 47.40458 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | ydiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | zdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.62300435 | -1.62300435 | 0.00000000 | + | xxqudlen (relax) | -1.59760854 | -1.59760854 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xyqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.62300435 | -1.62300435 | 0.00000000 | + | yyqudlen (relax) | -1.59760854 | -1.59760854 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | yzqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.11415263 | -2.37402430 | 1.25987167 | + | zzqudlen (relax) | -1.10260300 | -2.36247467 | 1.25987167 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.24750277 0.00000000 -0.00000000 + y -0.24750277 -0.00000000 + z 0.49500554 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.24750277 a.u. + < Q(y'y') > = -0.24750277 a.u. + < Q(z'z') > = 0.49500554 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.59760854 -0.00000000 0.00000000 + y 1.59760854 0.00000000 + z 2.36247467 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.59760854 a.u. + < y'y'> = 1.59760854 a.u. + < z'z'> = 2.36247467 a.u. + + Isotropic second moment: alpha = 1.85256392 a.u. + + Anisotropy of second moment: beta = 0.76486613 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x 0.00000000 + y -0.00000000 + z -0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.25442586 0.00000000 -0.00000000 + y -0.25442586 -0.00000000 + z 0.50885172 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.25442586 a.u. + < Q(y'y') > = -0.25442586 a.u. + < Q(z'z') > = 0.50885172 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.62300435 -0.00000000 0.00000000 + y 1.62300435 0.00000000 + z 2.37402430 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.62300435 a.u. + < y'y'> = 1.62300435 a.u. + < z'z'> = 2.37402430 a.u. + + Isotropic second moment: alpha = 1.87334433 a.u. + + Anisotropy of second moment: beta = 0.75101995 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.4953802D-01 0.4953802D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,-.222D-15) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.49538022E-01 (atom 1 h ) + gradient norm : 0.70057343E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 14:49:04.870 + diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/auxbasis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/auxbasis new file mode 100644 index 0000000..9a5e3d6 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/auxbasis @@ -0,0 +1,41 @@ +$cbas +* +h def2-SVP +# h (4s3p2d) / [3s2p1d] {211/21/2} +* + 2 s + 9.3352160900 0.64609379000 + 1.8611070400 1.3700524100 + 1 s + 0.59512466000 1.0000000000 + 1 s + 0.26448099000 1.0000000000 + 2 p + 2.4524982100 0.13284956000 + 1.3540383000 1.4527621500 + 1 p + 0.59522394000 1.0000000000 + 2 d + 1.5816376600 1.4936739700 + 0.62743960000 -0.10706900000E-01 +* +$jbas +* +h def2-SVP +# h (5s2p1d) / [3s1p1d] {311/2/1} +* + 3 s + 15.675292700 0.18688600000E-01 + 3.6063578000 0.63167000000E-01 + 1.2080016000 0.12046090000 + 1 s + 0.47267940000 0.59248500000E-01 + 1 s + 0.20181000000 0.51272000000E-02 + 2 p + 2.0281365000 1.0000000000 + 0.53587300000 1.0000000000 + 1 d + 2.2165124000 0.33116000000E-02 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/basis b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/basis new file mode 100644 index 0000000..750ea10 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/basis @@ -0,0 +1,15 @@ +$basis +* +h def2-SVP +# h (4s1p) / [2s1p] {31/1} +* + 3 s + 13.010701000 0.19682158000E-01 + 1.9622572000 0.13796524000 + 0.44453796000 0.47831935000 + 1 s + 0.12194962000 1.0000000000 + 1 p + 0.80000000000 1.0000000000 +* +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/control b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/control new file mode 100644 index 0000000..b877224 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/control @@ -0,0 +1,79 @@ +$redund_inp + metric 3 +$coord file=coord +$title +ridft +$symmetry c1 +$user-defined bonds file=coord +$optimize + internal off + redundant off + cartesian on + global off + basis off +$atoms + basis =def2-SVP + cbas =def2-SVP + jbas =def2-SVP +$basis file=basis +$scfmo file=mos +$closed shells + a 1 ( 2 ) +$scfiterlimit 200 +$scfconv 7 +$thize 0.10000000E-04 +$thime 5 +$scfdamp start=0.300 step=0.050 min=0.100 +$scfdump +$scfintunit + unit=30 size=0 file=twoint +$scfdiis +$maxcor 500 MiB per_core +$scforbitalshift automatic=.1 +$drvopt + cartesian on + basis off + global off + hessian on + dipole on + nuclear polarizability +$interconversion off + qconv=1.d-7 + maxiter=25 +$coordinateupdate + dqmax=0.3 + interpolate on + statistics 5 +$forceupdate + ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 + threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 +$forceinit on + diag=default +$energy file=energy +$grad file=gradient +$forceapprox file=forceapprox +$denconv 0.10000000E-06 +$freeze + implicit core= 0 virt= 0 +$cbas file=auxbasis +$ricc2 + mp2 + geoopt model=mp2 state=(x) +$rundimensions + natoms=2 + nbf(CAO)=10 + nbf(AO)=10 +$last step ricc2 +$rij +$jbas file=auxbasis +$orbital_max_rnorm 0.14175629950069E-05 +$last SCF energy change = -1.1179068 +$subenergy Etot E1 Ej Ex En +-1.117906794185 -2.322866409849 0.000000000000 0.000000000000 0.5945811358461 +$charge from ridft + -0.000 (not to be modified here) +$dipole from ricc2 + x -0.00000000000000 y 0.00000000000000 z 0.00000000000001 a.u. + | dipole | = 0.0000000000 debye +$last MP2 energy change= -.27443306E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/coord b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/coord new file mode 100644 index 0000000..06a61b4 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/coord @@ -0,0 +1,6 @@ +$coord + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h +$user-defined bonds + 1 - 2 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/energy b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/energy new file mode 100644 index 0000000..cbd4060 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/energy @@ -0,0 +1,3 @@ +$energy SCF SCFKIN SCFPOT MP2 + 1 -1.117906794185 0.979562339 -2.09746913 -.2744330595137E-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/gradient b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/gradient new file mode 100644 index 0000000..d659b85 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/gradient @@ -0,0 +1,7 @@ +$grad cartesian gradients + cycle = 1 MP2 energy = -1.1453501001 |dE/dxyz| = 0.095597 + 0.00000000000000 0.00000000000000 -0.84092812545847 h + 0.00000000000000 0.00000000000000 0.84092812545847 h + 0.00000000000000D+00 0.00000000000000D+00 -.67597408494182D-01 + 0.00000000000000D+00 0.00000000000000D+00 0.67597408494182D-01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/mos b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/mos new file mode 100644 index 0000000..e7e7411 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/mos @@ -0,0 +1,46 @@ +$scfmo scfconv=7 format(4d20.14) +# molecular orbitals of project : +# ---> ridft <--- +# SCF total energy is -1.1179067942 a.u. +# + 1 a eigenvalue=-.55105446018924D+00 nsaos=10 +0.38797910818116D+000.20675891811490D+000.14549681374760D-15-.17080545695021D-15 +0.20555479870128D-010.38797910818116D+000.20675891811489D+000.13567427145522D-15 +-.19050581434441D-15-.20555479870128D-01 + 2 a eigenvalue=0.16601666281283D+00 nsaos=10 +0.17495657523746D+000.15737283318029D+010.22283535110765D-15-.38806998089814D-16 +0.36519242176824D-03-.17495657523746D+00-.15737283318029D+01-.18151281465355D-15 +0.11275401244474D-160.36519242176820D-03 + 3 a eigenvalue=0.51470318376531D+00 nsaos=10 +0.74857590432547D+00-.73300907859202D+00-.31918911957973D-150.16653345369377D-15 +0.34999121491571D-010.74857590432547D+00-.73300907859202D+000.19428902930940D-15 +-.72164496600635D-15-.34999121491571D-01 + 4 a eigenvalue=0.86010994573456D+00 nsaos=10 +-.96400251451490D+000.15030346743270D+010.18687994288755D-150.16230753815000D-15 +0.22161342574429D+000.96400251451490D+00-.15030346743270D+01-.37209462180633D-15 +-.11049419008743D-150.22161342574429D+00 + 5 a eigenvalue=0.14154417004131D+01 nsaos=10 +-.16175666773284D-150.27861704909171D-150.59031869652935D+00-.17198140131003D+00 +-.19846606383302D-150.29787875872620D-15-.20513153667457D-150.59031869652935D+00 +-.17198140131003D+000.32918207884186D-15 + 6 a eigenvalue=0.14154417004131D+01 nsaos=10 +-.20742807956237D-15-.36373664832632D-150.17198140131003D+000.59031869652935D+00 +0.71275174309654D-15-.10323177411102D-15-.35955997064175D-150.17198140131003D+00 +0.59031869652935D+00-.71869406259762D-15 + 7 a eigenvalue=0.19195772573158D+01 nsaos=10 +0.38992411540342D+00-.19592967800768D+000.89413054248856D-15-.11026090024268D-14 +-.64140906987833D+000.38992411540342D+00-.19592967800768D+00-.10816151198747D-14 +0.29737531073520D-140.64140906987833D+00 + 8 a eigenvalue=0.21088559664490D+01 nsaos=10 +0.12490009027033D-14-.70776717819854D-150.33088252793539D+000.79283856383903D+00 +-.11102230246252D-140.00000000000000D+000.29143354396410D-15-.33088252793539D+00 +-.79283856383903D+000.10269562977783D-14 + 9 a eigenvalue=0.21088559664490D+01 nsaos=10 +0.15363566265834D-15-.12623965159691D-140.79283856383903D+00-.33088252793539D+00 +0.12119678535561D-14-.11393645222240D-140.75435420233925D-15-.79283856383902D+00 +0.33088252793539D+00-.15256330673008D-14 + 10 a eigenvalue=0.31872124749229D+01 nsaos=10 +0.13381499625096D+010.16676907315513D+00-.28286281549525D-16-.49894841953848D-16 +0.15441918826449D+01-.13381499625096D+01-.16676907315513D+000.24392223500539D-16 +0.83885488035318D-160.15441918826449D+01 +$end diff --git a/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/ricc2.out b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/ricc2.out new file mode 100644 index 0000000..dfd7364 --- /dev/null +++ b/tests/testfiles/reference_runs/scan_ricc2/scan_step_7/ricc2.out @@ -0,0 +1,536 @@ + + ricc2 (fedora) : TURBOMOLE rev. V7.5.1 compiled 23 Dec 2020 at 11:32:14 + Copyright (C) 2020 TURBOMOLE GmbH, Karlsruhe + + + 2021-12-16 14:49:04.972 + + + + R I C C 2 - PROGRAM + + the quantum chemistry groups + at the universities in + Karlsruhe & Bochum + Germany + + + + *-----------------------------------------------------------------------* + | program will use 1 thread(s) | + *-----------------------------------------------------------------------* + + + +--------------------------------------------------+ + | Atomic coordinate, charge and isotop information | + +--------------------------------------------------+ + + atomic coordinates atom charge isotop + 0.00000000 0.00000000 -0.84092813 h 1.000 0 + 0.00000000 0.00000000 0.84092813 h 1.000 0 + + center of nuclear mass : 0.00000000 0.00000000 0.00000000 + center of nuclear charge: 0.00000000 0.00000000 0.00000000 + + ************************************************************************* + ridft + ************************************************************************* + + + + +--------------------------------------------------+ + | basis set information | + +--------------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 7 5 def2-SVP [2s1p|4s1p] + --------------------------------------------------------------------------- + total: 2 14 10 + --------------------------------------------------------------------------- + + total number of primitive shells : 5 + total number of contracted shells : 6 + total number of cartesian basis functions : 10 + total number of SCF-basis functions : 10 + + + symmetry group of the molecule : c1 + + the group has the following generators : + c1(z) + + 1 symmetry operations found + + there are 1 real representations : a +WARNING: an $rij but no $rik flag found +WARNING: $rij is ignored by ricc2! + + + ========================================================================= + + + restricted closed shell calculation for the wavefunction models: + MP2 - Second Order Moeller Plesset PT + + + global parameters for ricc2 program: + + hard restart (reuse of interm.) : disabled + soft restart (reuse of vectors) : disabled + threshold for vector function : 0.100000E-05 + convergence threshold energy : 0.100000E-06 + linear dependence threshold : 0.100000E-13 + global print level : 1 + maximum number of iterations : 200 + maximum number DIIS vectors : 10 + max. dim. of reduced space : 100 + core memory limit (MB) : 500 + + + this is a ground state geometry optimization run at the MP2 level + + Scratch Directory : + + + ========================================================================= + + der. integral neglect threshold : 0.10E-07 + integral neglect threshold : 0.33E-09 + integral storage threshold THIZE : 0.10E-04 + integral storage threshold THIME : 5 + + + +------------------------------------------+ + | Auxiliary basis set information | + +------------------------------------------+ + + we will work with the 1s 3p 5d 7f 9g ... basis set + ...i.e. with spherical basis functions... + + type atoms prim cont basis + --------------------------------------------------------------------------- + h 2 23 14 def2-SVP [3s2p1d|4s3p2d] + --------------------------------------------------------------------------- + total: 2 46 28 + --------------------------------------------------------------------------- + + total number of primitive shells : 9 + total number of contracted shells : 12 + total number of cartesian basis functions : 30 + total number of SCF-basis functions : 28 + + + maximum number of shells which are related by symmetry : 1 + + + The symmetry information takes 1 MB + +*---------------------------------------------------------------------* +| simplified C1 algorithm will be applied | +*---------------------------------------------------------------------* + MOs are in ASCII format ! + + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + time elapsed for calculating density matrices : 0.000 sec + + + Molecular Orbital Statistic: + ============================ + + ----------------------------- + orbitals in total: + ----------------------------- + frozen occupied : 0 + active occupied : 1 + active virtual : 9 + frozen virtual : 0 + all together : 10 + ----------------------------- + + + time in riccmos cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + total memory allocated for calculation of (Q|P)**(-1/2) : 1 MiB + + + calculation of (P|Q) ... + time in lp2sym cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + + calculation of the Cholesky decomposition of (P|Q)**(-1) ... + time in invmetri cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + threshold for RMS(d[D]) in SCF was : 0.10E-06 + integral neglect threshold : 0.33E-09 + derivative integral neglect threshold : 0.10E-07 + + + setting up bound for integral derivative estimation + + increment for numerical differentiation : 0.00050000 + + ========================================================================= + + Energy of reference wave function is -1.1179067941850 + Maximum orbital residual is 0.1417562995007E-05 + + + Number of symmetry-nonredundant auxiliary basis functions: 28 + + Block lengths for integral files: + frozen occupied (BOI): 0 MiB + active occupied (BJI): 1 MiB + active virtual (BAI): 1 MiB + frozen virtual (BGI): 0 MiB + general (BTI): 1 MiB + + ========================================================================= + + + + A SCF based gradient calculation with 4-index ERIs will be done. + Solution of CPHF equation will be preoptimized using RI-CPHF. + A "cbas" type auxiliary basis is used for RI-SCF and/or RI-CPHF. + + The semi-canonical algorithm will be used for densities + + + ======== CC DENSITY MODULE ======== + + current wave-function model: MP2 + + calculating CC ground state density + + a semicanonical algorithm will be used when possible + + density nr. cpu/min wall/min L R + ------------------------------------------------------ + 1 0.00 0.00 L0 R0 + ------------------------------------------------------ + time in cc_1den cpu: 0.00 sec wall: 0.00 sec ratio: 1.0 + + reading orbital data $scfmo from file mos + orbital characterization : scfconv=7 + + EMP2 : -1.145350100136 + EMP2 from traces: -1.145350100136 + Delta : 0.000000000000 + + -------------------------------------------------------------------------- + + Solving 4-Index ERI based CPHF equations using a RI-CPHF + preoptimization with a "cbas" type auxiliary basis + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 3.16E-03 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.17E-01 ( 1) + 2 1 0.00 0.21E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + + + ======== LINEAR CC RESPONSE SOLVER ======== + + threshold for convergence: 1.00E-05 + maximum number of simultaneous Jacobi matrix transformations: 1 + + summary of start vectors generation: + ------------------------------------------- + type of solution vectors : l0o + symmetry : a + number of vectors requested : 1 + number of vectors generated : 1 + ------------------------------------------- + + + Iter #Vectors time (min) max. residual + -------------------------------------------- + 1 1 0.00 0.14E-03 ( 1) + 2 1 0.00 0.20E-15 ( 1) + -------------------------------------------- + converged in 2 iterations + + Total time 0.00 minutes + + + =========================================== + + + -------------------------------------------------------------------------- + + 1e-integral 1st. derivatives will be neglected if expon. factor < 0.100000E-11 + + + + +--------------------------------------------------------------------+ + | MP2 unrelaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9787 0.0131 0.0037 0.0016 0.0016 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.07 % ( 1 a ) + virtual : 0.65 % ( 2 a ) + + + +--------------------------------------------------------------------+ + | MP2 relaxed natural orbital occupation numbers | + +--------------------------------------------------------------------+ + | natural orb. | occupation numbers | + +---------------+----------------------------------------------------+ + | a | | + | 1 - 5 | 1.9788 0.0131 0.0037 0.0016 0.0016 | + +---------------+----------------------------------------------------+ + natural orbitals with occ < 0.10E-02 are not shown + + Maximum change in occupation number: + occupied : -1.06 % ( 1 a ) + virtual : 0.65 % ( 2 a ) + + + ************************************************************** + * * + *<<<<<<<<<< GROUND STATE FIRST-ORDER PROPERTIES >>>>>>>>>>>* + * * + ************************************************************** + + + ------------------------------------------------ + Method : MP2 + Total Energy : -1.1453501001 + ------------------------------------------------ + + + ------------------------------------------------ + moments of inertia + 0.000 1.426 1.426 in a.u. + + rotational constants + 0.00000 42.22784 42.22784 in cm**(-1) + ------------------------------------------------ + + + NOTE: unrelaxed properties printed below refer to the MP1 wavefunction and + are only correct through first order in the fluctuation potential! + + +===========================================================================+ + | OPERATOR | EXPECTAT. VALUE | ELECTRONIC CONT. | NUCLEAR CONTRIB. | + +==================+==================+==================+==================+ + | | | | | + | xdiplen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xdiplen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | ydiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | ydiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zdiplen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | zdiplen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | xxqudlen (unrel) | -1.67794636 | -1.67794636 | 0.00000000 | + | xxqudlen (relax) | -1.64822909 | -1.64822909 | 0.00000000 | + | | | | | + | xyqudlen (unrel) | -0.00000000 | -0.00000000 | 0.00000000 | + | xyqudlen (relax) | -0.00000000 | -0.00000000 | 0.00000000 | + | | | | | + | xzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | xzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | yyqudlen (unrel) | -1.67794636 | -1.67794636 | 0.00000000 | + | yyqudlen (relax) | -1.64822909 | -1.64822909 | 0.00000000 | + | | | | | + | yzqudlen (unrel) | 0.00000000 | 0.00000000 | 0.00000000 | + | yzqudlen (relax) | 0.00000000 | 0.00000000 | 0.00000000 | + | | | | | + | zzqudlen (unrel) | -1.12591749 | -2.54023772 | 1.41432022 | + | zzqudlen (relax) | -1.11243461 | -2.52675484 | 1.41432022 | + | | | | | + +===========================================================================+ + + + Analysis of relaxed properties: + =============================== + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.26789724 -0.00000000 0.00000000 + y -0.26789724 0.00000000 + z 0.53579447 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.26789724 a.u. + < Q(y'y') > = -0.26789724 a.u. + < Q(z'z') > = 0.53579447 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.64822909 0.00000000 -0.00000000 + y 1.64822909 -0.00000000 + z 2.52675484 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.64822909 a.u. + < y'y'> = 1.64822909 a.u. + < z'z'> = 2.52675484 a.u. + + Isotropic second moment: alpha = 1.94107100 a.u. + + Anisotropy of second moment: beta = 0.87852575 a.u. + + + -------------------------------------------------------------------------- + + + Analysis of unrelaxed properties: + ================================= + + + dipole moment: + -------------- + + x -0.00000000 + y 0.00000000 + z 0.00000000 + + | dipole moment | = 0.00000000 a.u. = 0.00000000 debye + + + traceless quadrupole tensor: + ---------------------------- + + x y z + + x -0.27601443 -0.00000000 0.00000000 + y -0.27601443 0.00000000 + z 0.55202887 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < Q(x'x') > = -0.27601443 a.u. + < Q(y'y') > = -0.27601443 a.u. + < Q(z'z') > = 0.55202887 a.u. + + + second moment of electron density: + ---------------------------------- + + x y z + + x 1.67794636 0.00000000 -0.00000000 + y 1.67794636 -0.00000000 + z 2.54023772 + + + tensor is diagonal: + [ (x',y',z') = (x,y,z) ] + + < x'x'> = 1.67794636 a.u. + < y'y'> = 1.67794636 a.u. + < z'z'> = 2.54023772 a.u. + + Isotropic second moment: alpha = 1.96537682 a.u. + + Anisotropy of second moment: beta = 0.86229135 a.u. + + + ------------------------------ + total gradient of MP2 energy + ------------------------------ + + ------------------------------------------------ + cartesian gradient of the energy (hartree/bohr) + ------------------------------------------------ + + ATOM 1 h 2 h +dE/dx 0.0000000D+00 0.0000000D+00 +dE/dy 0.0000000D+00 0.0000000D+00 +dE/dz -0.6759741D-01 0.6759741D-01 + + resulting FORCE (fx,fy,fz) = (0.000D+00,0.000D+00,0.000D+00) + resulting MOMENT (mx,my,mz) = (0.000D+00,0.000D+00,0.000D+00) + + + ********************************************************************** + |maximum component of gradient| : 0.67597408E-01 (atom 1 h ) + gradient norm : 0.95597172E-01 + ********************************************************************** + + *** orbital-relaxed dipole moment written to *** + + + : data group $grad is missing + + *** cartesian gradients written onto *** + + ============================================================================== + + Exporting ground state density + + + ------------------------------------------------------------------------ + total cpu-time : 0.03 seconds + total wall-time : 0.03 seconds + ------------------------------------------------------------------------ + + **** ricc2 : all done **** + + + 2021-12-16 14:49:04.994 + diff --git a/tests/testfiles/structures/si.cif b/tests/testfiles/structures/si.cif new file mode 100644 index 0000000..007e86c --- /dev/null +++ b/tests/testfiles/structures/si.cif @@ -0,0 +1,28 @@ +# generated using pymatgen +data_Si +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.86697465 +_cell_length_b 3.86697465 +_cell_length_c 3.86697465 +_cell_angle_alpha 60.00000000 +_cell_angle_beta 60.00000000 +_cell_angle_gamma 60.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Si +_chemical_formula_sum Si2 +_cell_volume 40.88829285 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Si Si0 1 0.25000000 0.25000000 0.25000000 1 + Si Si1 1 0.00000000 0.00000000 0.00000000 1