Merge remote-tracking branch 'aa/master'

(which can be found at https://github.com/aamaricci/EDIpack2.0/tree/master)

.github/workflows/PushWorkflow.yml

@@ -1,4 +1,4 @@
-name: CI LIB_DMFT_ED test workflow 
+name: CI EDIpack2 test workflow 
 
 on: push
 
@@ -7,7 +7,7 @@ defaults:
     shell: bash -l {0}
 
 jobs:
-  test-QcmP:
+  test-EDIpack2:
     runs-on: ${{ matrix.os }}
     strategy:
       fail-fast: false
@@ -32,20 +32,20 @@ jobs:
 
 # Build SciFortran
       - name: Cloning SciFortran
-        run: git clone https://github.com/QcmPlab/SciFortran.git scifor
+        run: git clone https://github.com/aamaricci/SciFortran.git scifor
       - name: Install SciFortran
         run: scifor/bin/ci_setup_scifor.sh
 
-# Build LIB_DMFT_ED
-      - name: Cloning LIB_DMFT_ED
-        run: git clone https://github.com/QcmPlab/LIB_DMFT_ED.git LIB_DMFT_ED
-      - name: Install LIB_DMFT_ED
+# Build EDIpack2
+      - name: Cloning EDIpack2
+        run: git clone https://github.com/aamaricci/EDIpack2.0.git EDIpack2
+      - name: Install EDIpack2
         run: |
           source ~/.scifor_config_user
           export PKG_CONFIG_PATH=~/.pkgconfig.d
           export GLOB_INC=$( pkg-config --cflags scifor )
           export GLOB_LIB=$( pkg-config --libs   scifor  | sed  "s/;/ /g"  | sed 's/\\/  /g' )
-          LIB_DMFT_ED/bin/ci_setup_dmft_ed.sh
+          EDIpack2/bin/ci_setup_edipack2.sh
 
 
 
@@ -55,17 +55,17 @@ jobs:
       - name: Building tests
         run:  |
           source ~/.scifor_config_user
-          source ~/.dmft_ed_config_user
+          source ~/.edipack2_config_user
           export PKG_CONFIG_PATH=~/.pkgconfig.d
-          export GLOB_INC=$( pkg-config --cflags scifor dmft_ed)
-          export GLOB_LIB=$( pkg-config --libs   scifor dmft_ed | sed  "s/;/ /g"  | sed 's/\\/  /g' )
-          cd LIB_DMFT_ED/test
+          export GLOB_INC=$( pkg-config --cflags scifor edipack2)
+          export GLOB_LIB=$( pkg-config --libs   scifor edipack2 | sed  "s/;/ /g"  | sed 's/\\/  /g' )
+          cd EDIpack2/test
           export TERM=xterm
           make all
 
       - name: Testing...
         run: |
-          cd LIB_DMFT_ED/test
+          cd EDIpack2/test
           make test
 
       # - name: Install LCOV

CMakeLists.txt

@@ -2,7 +2,7 @@
 # DMFTED PROJECT
 ##################################################
 CMAKE_MINIMUM_REQUIRED(VERSION 3.0.0)
-PROJECT(dmft_ed Fortran)
+PROJECT(edipack2 Fortran)
 SET(VERSION 0.4.7)
 
 
@@ -122,7 +122,7 @@ ADD_SUBDIRECTORY(${LIB_SRC}/ED_NONSU2)
 
 ADD_SUBDIRECTORY(${LIB_SRC})
 
-ADD_LIBRARY(dmft_ed STATIC
+ADD_LIBRARY(edipack2 STATIC
   $<TARGET_OBJECTS:ED_INIT_LIB>
   $<TARGET_OBJECTS:ED_BATH_LIB>
   $<TARGET_OBJECTS:ED_IO_LIB>

README.md

@@ -1,22 +1,23 @@
-#   Exact Diagonalization for Quantum Impurity problems
+# EDIpack2.0: Massively parallel Exact Diagonalization for generic Quantum Impurity problems
 
-[![TestSuite](https://img.shields.io/github/actions/workflow/status/QcmPlab/LIB_DMFT_ED/PushWorkflow.yml?label=TestSuite&logo=Fortran&style=flat-square)](https://github.com/QcmPlab/LIB_DMFT_ED/actions/workflows/PushWorkflow.yml) 
+[![TestSuite](https://img.shields.io/github/actions/workflow/status/QcmPlab/EDIpack2.0/PushWorkflow.yml?label=TestSuite&logo=Fortran&style=flat-square)](https://github.com/QcmPlab/EDIpack2/actions/workflows/PushWorkflow.yml) 
 
 <!-- TO BE SETUP ASAP
 [![Coverage]()]()
 [![api docs](https://img.shields.io/static/v1?label=API&message=documentation&color=734f96&logo=read-the-docs&logoColor=white&style=flat-square)](https://qcmplab.github.io/DMFT_ED)
 -->
-A serial/parallel Lanczos based method for the solution of single-site Quantum Impurity problems, with a special application as Dynamical Mean-Field Theory solver. 
-
-This library provides a simple, yet generic, interface to the solution of single-site, multi-orbital quantum impurity models with a finite, discrete electronic bath. The solution is obtained in either for *normal*, *superconducting* (s-wave) or *Sz-non-conserving* (e.g. with Spin-Orbit Coupling or in-plane magnetization) phases. The code works at zero and  low temperatures.   
-
+A suitable extension of [EDIpack](https://arxiv.org/abs/2105.06806): a  Lanczos based method 
+for the solution of generic Quantum Impurity problems,  exploiting distributed memory MPI parallelization.
+This updated version, aims to solve single-site, multi-orbital models, in either  *normal*, *superconducting* (s-wave) or *Spin-non-conserving* (e.g. with Spin-Orbit Coupling or in-plane magnetization) phases, including electron-phonons coupling. The code works at zero and low temperatures.   
+
+See [j.cpc.2021.108261](https://doi.org/10.1016/j.cpc.2021.108261) for further information about the underlying algorithms. Yet, suitable modifications have been developed to address the Superconducting and non-SU(2) channels.  
 
 
 ### Dependencies
 
 The code is based on:  
 
-* SciFortran [https://github.com/aamaricci/SciFortran](https://github.com/aamaricci/SciFortran)  
+* SciFortran [https://github.com/QcmPlab/SciFortran](https://github.com/QcmPlab/SciFortran)  
 
 * MPI 
 
@@ -25,13 +26,14 @@ The code is based on:
 
 ### Installation
 
-Installation is  available using CMake. In the current v0.0.1 API are only provided in Fortran.   
+Installation is available using CMake. In the current version API are only provided in Fortran. In a future release Python and C/C++ API will be included.  
+The software gives acces to the static library `libedipack2.a` and the related modules `EDIPACK2`
 
 Clone the repo:
 
-`git clone https://github.com/aamaricci/lib_dmft_ed scifor`
+`git clone https://github.com/QcmPlab/EDIpack2.0 EDIpack2`
 
-And from the repository directory (`cd lib_dmft_ed`) make a standard out-of-source CMake compilation:
+And from the repository directory (`cd EDIpack2`) make a standard out-of-source CMake compilation:
 
 `mkdir build`
 `cd build`
@@ -43,41 +45,30 @@ And from the repository directory (`cd lib_dmft_ed`) make a standard out-of-sour
 Please follow the instructions on the screen to complete installation on your environment.  
 The library can be loaded using one of the following, automatically generated, files :  
 
-* pkg-config file in `~/.pkg-config.d/dmft_ed.pc`  
-* environment module file `~/.modules.d/dmft_ed/<PLAT>`  
+* pkg-config file in `~/.pkg-config.d/EDIpack2.pc`  
+* environment module file `~/.modules.d/EDIpack2/<PLAT>`  
 * homebrew `bash` script `<PREFIX>/bin/configvars.sh`
 
 
 The `CMake` compilation can be controlled using the following additional variables, default values between `< >`:   
 
-* `-DPREFIX=prefix directory <~/opt/dmft_ed/VERSION/PLAT/[GIT_BRANCH]>` 
+* `-DPREFIX=prefix directory <~/opt/EDIpack2/VERSION/PLAT/[GIT_BRANCH]>` 
 
 * `-DUSE_MPI=<yes>/no`  
 
 * `-DVERBOSE=yes/<no> `  
 
 * `-DBUILD_TYPE=<RELEASE>/TESTING/DEBUG`  
 
-
-For any information contact the author as:  
-adriano DOT amaricci @ gmail DOT com
-
 --
 
 ***LICENSE***  
-Copyright 2020- (C) Adriano Amaricci, Lorenzo Crippa, Alberto Scazzola, Gabriele Bellomia, Samuele Giuli, Giacomo Mazza, Francesco Petocchi, Luca de Medici and Massimo Capone. 
+Copyright 2020- (C) Adriano Amaricci, Lorenzo Crippa, Alberto Scazzola, Gabriele Bellomia, Samuele Giuli, Giacomo Mazza, Francesco Petocchi, Luca de Medici and Massimo Capone
 
 The software is provided with no license, as such it is protected by copyright.
 The software is provided as it is and can be read and copied, in agreement with 
 the Terms of Service of GITHUB. Use of the code is constrained to author agreement.   
 
-<!--This program is free software: you can redistribute it and/or modify-->
-<!--it under the terms of the GNU General Public License as published by-->
-<!--the Free Software Foundation, either version 3 of the License, or-->
-<!--(at your option) any later version.-->
-
-<!--You should have received a copy of the GNU General Public License-->
-<!--along with this program.  If not, see <http://www.gnu.org/licenses/>.-->
 
 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of

bin/ci_setup_edipack2.sh

@@ -0,0 +1,20 @@
+#Building EDIpack2
+#Errors
+set -e
+
+cd EDIpack2
+mkdir build
+cd build
+
+echo "cmake .."
+cmake ..
+
+echo "make"
+make
+
+echo "make install"
+make install
+
+echo "source ~/opt/EDIpack2/gnu/*/bin/edipack2_config_user.sh" >> ~/.edipack2_config_user
+echo -e "\e[32m EDIpack2 installed and sourced \e[0m"
+

etc/dmft_ed.pc.in → etc/edipack2.pc.in

@@ -3,10 +3,10 @@ exec_prefix=${prefix}/bin
 includedir=${prefix}/include
 libdir=${prefix}/lib
 
-Name: dmft_ed
-Description: The DMFT_ED library
+Name: edipack2
+Description: The EDIpack2.0 library
 Cflags: -I${includedir}
-Libs: -L${libdir} -ldmft_ed
+Libs: -L${libdir} -ledipack2
 Version:@VERSION@
 
 

etc/environment_modules/module.in

@@ -6,21 +6,21 @@ set version "(@FULL_VER@)"
 set compiler @CMAKE_Fortran_COMPILER@
 
 proc ModulesHelp { } {
-        puts stderr "\tThis module provides access to DMFT_ED library\n";
+        puts stderr "\tThis module provides access to EDIpack2.0 library\n";
 	puts stderr "\tVersion $version\n"
 	puts stderr "\t compiled with $compiler\n"	
 }
 
-module-whatis "DMFT_ED library in Fortran"
+module-whatis "EDIpack2.0 library in Fortran"
 
 
-setenv       DMFT_ED_ROOT  		 $root
+setenv       EDIPACK2_ROOT  		 $root
 setenv	     FC			 $compiler
 setenv	     F90		 $compiler
 prepend-path LD_LIBRARY_PATH    "$root/lib"
 prepend-path LIBRARY_PATH       "$root/lib"
 prepend-path PATH		"$root/bin"
 prepend-path PKG_CONFIG_PATH	"$root/etc"
 
-puts stderr " > (un)load DMFT_ED $version"
+puts stderr " > (un)load EDIpack2.0 $version"
 #EOF

src/CMakeLists.txt

@@ -1,4 +1,4 @@
-# # DMFT_ED library
+# EDIPACK2 library
 #Generate version module:
 CONFIGURE_FILE(${LIB_SRC}/revision.in ${LIB_SRC}/ED_VERSION.f90 @ONLY)
 
@@ -24,6 +24,6 @@ FILE(GLOB ED_GLOB_SRC
   ED_CHI_FUNCTIONS.f90
   ED_OBSERVABLES.f90
   ED_MAIN.f90
-  DMFT_ED.f90
+  EDIPACK2.f90
   )
 ADD_LIBRARY(ED_GLOB_LIB OBJECT ${ED_GLOB_SRC})

src/DMFT_ED.f90 → src/EDIPACK2.f90

@@ -1,4 +1,4 @@
-MODULE DMFT_ED
+MODULE EDIPACK2
   USE ED_INPUT_VARS  , only: &
        ed_read_input , &
        ed_update_input,&
@@ -76,7 +76,7 @@ MODULE DMFT_ED
        ed_get_eknot           , &
        ed_get_doubles         , &
        ed_get_density_matrix
-  
+
 
   USE ED_MAIN, only:    &
        ed_init_solver , &
@@ -86,5 +86,5 @@ MODULE DMFT_ED
   USE ED_BATH_FIT,  only: ed_chi2_fitgf
 
 
-END MODULE DMFT_ED
+END MODULE EDIPACK2
 

src/ED_AUX_FUNX.f90

@@ -3,7 +3,7 @@ MODULE ED_AUX_FUNX
   USE ED_VARS_GLOBAL
   USE SF_TIMER
   USE SF_LINALG, only: eye
-  USE SF_PAULI
+  USE SF_SPIN
   USE SF_MISC, only: assert_shape
   USE SF_IOTOOLS, only:free_unit,reg,txtfy
   USE SF_ARRAYS,  only: arange,linspace

src/ED_BATH/CMakeLists.txt

@@ -1,4 +1,4 @@
-# DMFT_ED library
+# EDIpack2 library
 FILE(GLOB ED_BATH_SRC
   ED_BATH_AUX.f90
   ED_BATH_DIM.f90

src/ED_BATH/ED_BATH_AUX.f90

@@ -131,7 +131,7 @@ function Hgeneral_build(lambdavec) result(H)
     complex(8),dimension(Nnambu*Nspin,Nnambu*Nspin,Norb,Norb) :: H
     !
     if(.not.Hgeneral_status)STOP "ERROR Hgeneral_build: Hgeneral_basis is not setup"
-    allocate(lambda(size(Hreplica_basis)));lambda=1d0
+    allocate(lambda(size(Hgeneral_basis)));lambda=1d0
     if(present(lambdavec))then
        if(size(lambdavec)/=size(Hgeneral_basis)) STOP "ERROR Hgeneral_build: Wrong coefficient vector size"
        lambda = lambdavec

src/ED_BATH/ED_BATH_DMFT.f90

@@ -230,7 +230,7 @@ subroutine init_dmft_bath(dmft_bath_,used)
           diagonal_hsym = is_diagonal(Hreplica_basis(isym)%O)
           one_lambdaval = Hreplica_lambda(Nbath,isym)
           all_lambdas_are_equal = all(Hreplica_lambda(:,isym)==one_lambdaval)
-          if(diagonal_hsym.AND.all_lambdas_are_equal)then
+          if(diagonal_hsym.AND.all_lambdas_are_equal.AND.Nbath>1)then
              offset=linspace(-ed_offset_bath,ed_offset_bath,Nbath)
              if(is_identity(Hreplica_basis(isym)%O).AND.mod(Nbath,2)==0)then
                 offset(Nbath/2) = max(-1.d-1,offset(Nbath/2))
@@ -274,7 +274,7 @@ subroutine init_dmft_bath(dmft_bath_,used)
           diagonal_hsym = is_diagonal(Hgeneral_basis(isym)%O)
           one_lambdaval = Hgeneral_lambda(Nbath,isym)
           all_lambdas_are_equal = all(Hgeneral_lambda(:,isym)==one_lambdaval)
-          if(diagonal_hsym.AND.all_lambdas_are_equal)then
+          if(diagonal_hsym.AND.all_lambdas_are_equal.AND.Nbath>1)then
              offset=linspace(-ed_offset_bath,ed_offset_bath,Nbath)
              if(is_identity(Hgeneral_basis(isym)%O).AND.mod(Nbath,2)==0)then
                 offset(Nbath/2) = max(-1.d-1,offset(Nbath/2))
@@ -462,7 +462,7 @@ subroutine write_dmft_bath(dmft_bath_,unit)
                "Vbk_l"//reg(str(iorb))//"_s"//reg(str(ispin)),&
                iorb=1,Norb), ispin=1,Nspin)
           do i=1,Nbath
-             write(unit,"(90(ES21.12,1X))")((&
+             write(unit_,"(90(ES21.12,1X))")((&
                   dmft_bath_%e(ispin,iorb,i),&
                   dmft_bath_%v(ispin,iorb,i),&
                   dmft_bath_%u(ispin,iorb,i),&

src/ED_BATH/ED_BATH_FUNCTIONS.f90

@@ -2,7 +2,7 @@ MODULE ED_BATH_FUNCTIONS
   USE SF_CONSTANTS, only: zero
   USE SF_IOTOOLS, only:free_unit,reg,file_length,txtfy,str
   USE SF_LINALG, only: eye,inv,diag,zeye,inv_her,kron
-  USE SF_PAULI, only: pauli_sigma_z
+  USE SF_SPIN, only: pauli_sigma_z
   USE ED_INPUT_VARS
   USE ED_VARS_GLOBAL
   USE ED_AUX_FUNX