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Fix grammatical errors in README and changelog
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ttadano committed May 2, 2019
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26 changes: 12 additions & 14 deletions ChangeLog.md
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# Ver. 1.1.0 (2019-5-1)

## New

- An interface to OpenMX code (contributed by Yuto Tanaka)
- Compressive sensing approach (``LMODEL = enet``) in alm code. Many new variables related to the compressive sensing are also added. See the document page for details.
- Compressive sensing approach (``LMODEL = enet``) in alm code. Many new variables related to compressive sensing are also added. See the documentation page for details.
- ``SPARSE`` and ``SPARSESOLVER`` tags in alm code
- ``DOS``-tag in anphon code
- A python script scph_to_qe.py that converts the result of a SCPH calculation to Quantum ESPRESSO force-constant format.
- A python script scph_to_qe.py that converts the result of an SCPH calculation to Quantum ESPRESSO force-constant format.

## Changes

- Default value of ``ICONST`` is changed to ``ICONST = 11``
- The default value of ``ICONST`` is changed to ``ICONST = 11``
- Python scripts now work with python3 as well as python2
- Python interface scripts are move to tools/interface
- Python interface scripts are moved to tools/interface
- Default values for ``MASS``- and ``ISOFACT``-tags are implemented
- Implement a sparse version of rref, which improves the performance of alm significantly.
- Performance improvements of anphon code.
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## Fix

- Fix a minor bug in calc_damping_tetrahedron. The phonon linewidths at high temperatures and the thermal conductivityies were not affected by this minor error. In very low temperature region (< 10 K), the thermal conductivity may have been underestimated.
- Fix a minor bug in calc_damping_tetrahedron. The phonon linewidths at high temperatures and the thermal conductivities were not affected by this minor error. In a very low-temperature region (< 10 K), the thermal conductivity may have been underestimated.
- Fix other minor bugs

# Ver. 1.0.1 (2017-11-21)
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## Changes

- P+ and P- are printed seperately in PREFIX.sps when ``SPS = 1``
- P+ and P- are printed separately in PREFIX.sps when ``SPS = 1``
- Use C++11 standard. From this version, the C++ compiler must support the C++11 standard.
- The **anphon** code symmetrize the Born effective charges

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- New tag ``HESSIAN`` in program **alm** for printing entire Hessian matrix
- New tag ``KAPPA_SPEC`` in **anphon** for calculating spectra of thermal conductivity
- New option ``--offset`` in **extract.py** for subtracting residual forces (displacements) in an equilibrium structure from training data sets. We recommended to use this option if internal coordinates of atoms (Wyckoff potisions) have free parameters.
- New option ``--offset`` in **extract.py** for subtracting residual forces (displacements) in an equilibrium structure from training data sets. We recommended using this option if internal coordinates of atoms (Wyckoff positions) have free parameters.
- New option ``--isotope`` in **analyze_phonons.py**

## Changes

- Improve the performance of thermal conductivity calculations with the tetrahedron method (``ISMEAR=-1``). The new version is <Font color='red'>more than 3 times faster</font> than the previous version.
- Improve the efficiency of the algorithm for generating constraings for the translational invariance
- Improve the efficiency of the algorithm for generating constraints for the translational invariance
- Avoid 'NaN' in thermal conductivity calculations with imaginary branches
- Loosen the default value of ``TOLERANCE`` for detecting crystal symmetry
- Stop printing the CLASSICAL entry in PREFIX.result files
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## New

- New option ``SPS = 2`` in anphon
- New tag ``MAGMOM`` for considering collinear spin (alm). The format is same as VASP.
- New tag ``MAGMOM`` for considering collinear spin (alm). The format is the same as VASP.
- ALAMODE logo

## Changes
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## New

- New tag PRINTPR (anphon) for calculating (atomic) participation ratio
- New tag ``PRINTPR`` (anphon) for calculating (atomic) participation ratio

- Implement ``ISOTOPE = 2`` to print the selfenergy due to phonon-isotope scatterings (anphon)

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- Fixed a bug in analyze_phonons.cpp

- Fixed a MPI-related bug in relaxationc.pp
- Fixed an MPI-related bug in relaxationc.pp

- Avoid unnecessary memory allocation in relaxation.cpp

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# Ver. 0.9.0 (2014-08-15)

- First release of ALAMODE
- The first release of ALAMODE
15 changes: 7 additions & 8 deletions README.md
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## Introduction

ALAMODE is a scientific software designed for analyzing lattice anharmonicity
and lattice thermal conductivity of solids. By using an external DFT package
and lattice thermal conductivity of solids. By using an external DFT package
such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic
force constants straightforwardly with ALAMODE. Using the calculated anharmonic
force constants straightforwardly with ALAMODE. Using the calculated anharmonic
force constants, you can also estimate lattice thermal conductivity, phonon
linewidth, and other anharmonic phonon properties from first principles.

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* Animation and visualization of phonon modes (requires VMD or XCrysDen)
* 3-phonon scattering phase space
* Phonon-isotope scattering rate
* Participation ratio for analyzing localization of phonon modes
* Participation ratio for analyzing the localization of phonon modes


### Anharmonic properties
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$ git clone http://github.com/ttadano/alamode.git
```

If you download the github version, please use the 'master' branch.
If you download the GitHub version, please use the 'master' branch.

## Install
The directories alm/, anphon/, and tools/ contain separate Makefiles.
Please modify the Makefiles appropriately by changing variables such as
CXX, CXXFLAGS, or MPICXX. Then, execute "make" will create the binary for
each program. Please see the documentation for more details.
CXX, CXXFLAGS, or MPICXX. Then, issuing the "make" command creates the binary for each program. Please see the documentation for more details.


## Documentation
For more details about ALAMODE including tutorial, input parameters, and
output files, please visit the following webpabe.
For more details about ALAMODE including the tutorial, input parameters, and
output files, please visit the following webpage.

http://alamode.readthedocs.io

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