Develop (#15)

* fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * Add print_ci_vector in tools (#11) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Merge develop-toto and manus (#12) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop toto (#13) * Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors * Develop manus (#14) * modified printing for rpt2 * Comment * Fixed plugins * Scripting for functionals * Documentation * Develop (#10) * fixed laplacian of aos * corrected the laplacians of aos * added dft_one_e * added new feature for new dft functionals * changed the configure to add new functionals * changed the configure * added dft_one_e/README.rst * added README.rst in new_functionals * added source/programmers_guide/new_ks.rst * Thesis Yann * Added gmp installation in configure * improved qp_e_conv_fci * Doc * Typos * Added variance_max * Fixed completion in qp_create * modif TODO * fixed DFT potential for n_states gt 1 * improved pot pbe * trying to improve sr PBE * fixed potential pbe * fixed the vxc smashed for pbe sr and normal * Comments in selection * bug fixed by peter * Fixed bug with zero beta electrons * Update README.rst * Update e_xc_new_func.irp.f * Update links.rst * Update quickstart.rst * Update quickstart.rst * updated cipsi * Fixed energies of non-expected s2 (#9) * Moved diag_algorithm in Davdison * some modifs * modified gfortran_debug.cfg * fixed automatization of functionals * modified e_xc_general.irp.f * minor modifs in ref_bitmask.irp.f * modifying functionals * rs_ks_scf and ks_scf compiles with the automatic handling of functionals * removed prints * fixed configure * fixed the new functionals * Merge toto * modified automatic functionals * Changed python into python2 * from_xyz suppressed * Cleaning repo * Update README.md * Update README.md * Contributors * Update GITHUB.md * bibtex
QuantumPackage · Mar 7, 2019 · 8b22e38 · 8b22e38
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diff --git a/GITHUB.md b/GITHUB.md
@@ -1,15 +1,22 @@
 GitHub Branches
 ===============
 
-master
+master:
   The current up-to-date working branch, that users download It should
   only contain the latest release and bug fixes.
 
-develop
+develop-lcpq:
+  Toulouse development branch  
+
+develop-lct:
+  Paris development branch  
+
+develop:
   It is a fork of the *master* branch with new developments that will be
-  merged in the *master* branch for the next release.
+  merged in the *master* branch for the next release. Other development
+  branches should be merged on this one.
 
-gh-pages
+gh-pages:
   This is an independent branch, containing only the web site of QP2.
 
 

diff --git a/README.md b/README.md
@@ -1,6 +1,10 @@
-# Quantum Package
+# Quantum Package 2.0
+
+
+*Quantum package 2.0: an open-source determinant-driven suite of programs*\
+Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
+https://arxiv.org/abs/1902.08154
 
-A programming environment for wave function methods
 
 ![QP](https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png)     
 
@@ -12,9 +16,10 @@ A programming environment for wave function methods
 
 # Build status
 
-* Master: [![master build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
-* Development branch : [![dev build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2)
-* Documentation [![Doc Status](https://quantum-package.readthedocs.io/en/latest/?badge=master)
+* Master [![master build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
+* Development [![dev build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=develop)](https://travis-ci.org/QuantumPackage/qp2)
+* Documentation [![Documentation Status](https://readthedocs.org/projects/quantum-package/badge/?version=master)](https://quantum-package.readthedocs.io/en/master/?badge=master)
+
 
 
 # Credits

diff --git a/REPLACE b/REPLACE
diff --git a/TODO b/TODO
@@ -57,13 +57,22 @@ Doc: plugins et qp_plugins
 
 Ajouter les symetries dans devel
 
+<<<<<<< HEAD
+Compiler ezfio avec openmp
 
 # Parallelize i_H_psi
+=======
+
+# Parallelize i_H_psi
+<<<<<<< HEAD
+=======
 
 
+>>>>>>> minor_modifs
 IMPORTANT:
 
 Davidson Diagonalization
 ------------------------
 
  Not enough memory: aborting in davidson_diag_hjj_sjj
+>>>>>>> 94bacff2d093aa9b32c653ab59bcdb79d13f3264
diff --git a/bin/qp_plugins b/bin/qp_plugins
@@ -116,9 +116,12 @@ def main(arguments):
                 d_tmp[x] = y
                 repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
             l_repository = d_tmp.keys()
-            m_instance = ModuleHandler(l_repository)
-            l_plugins = [module for module in m_instance.l_module]
-            l_result = l_plugins
+            if l_repository == []:
+               l_result = []
+            else:
+                m_instance = ModuleHandler(l_repository)
+                l_plugins = [module for module in m_instance.l_module]
+                l_result = l_plugins
 
             if arguments["--installed"] or arguments["--uninstalled"]:
                 # Search in src all symbolic links that are modules

diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core
@@ -52,8 +52,10 @@ def main(arguments):
                 pass
             elif charge < 13:
                 n_frozen += 1
-            else:
+            elif charge < 31:
                 n_frozen += 5
+            else:
+                n_frozen += 9
 
     mo_num = ezfio.mo_basis_mo_num
 

diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg
@@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant  
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized 
 
 # OpenMP flags
 #################

diff --git a/configure b/configure
@@ -9,12 +9,6 @@ eval set -- "$TEMP"
 export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
 echo "QP_ROOT="$QP_ROOT
 
-# Check if the module to create new DFT functionals exists or not
-if [[ ! -d ${QP_ROOT}/src/new_functionals  ]] ; then
-   cp -r ${QP_ROOT}/scripts/functionals/do_not_touch_func ${QP_ROOT}/src/new_functionals
-fi
-
-
 
 function help()
 {

diff --git a/docs/Makefile b/docs/Makefile
@@ -18,9 +18,7 @@ auto:
 
 # Catch-all target: route all unknown targets to Sphinx using the new
 # "make mode" option.  $(O) is meant as a shortcut for $(SPHINXOPTS).
-%: Makefile
+%: Makefile 
 	@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) 
 
-clone:
-	git clone git@github.com:QuantumPackage/qp2.git --branch=documentation build
 
diff --git a/docs/source/_static/links.rst b/docs/source/_static/links.rst
@@ -38,7 +38,7 @@
 .. |OPAM|  replace:: `OPAM`_
 .. |Python|  replace:: `Python`_
 .. |qp| replace:: *Quantum Package*
-.. |QP| replace:: |qp|
+.. |QP| replace:: *Quantum Package* 
 .. |qpsh| replace:: *Quantum Package Shell*
 .. |QPSH| replace:: |qpsh|
 .. |resultsFile| replace:: `resultsFile`_

diff --git a/docs/source/appendix/contributors.rst b/docs/source/appendix/contributors.rst
@@ -25,19 +25,25 @@ Thomas Applencourt
 
 
 
-The following people have contributed (by alphabetical order):
+The following people have contributed to this project (by alphabetical order):
 
+* Roland Assaraf
+* Pierrette Barbaresco
 * Anouar Benali
 * Chandler Bennet
 * Michel Caffarel
 * Grégoire David
+* Anthony Ferté
 * Madeline Galbraith 
 * Yann Garniron
 * Kevin Gasperich
 * Pierre-François Loos
+* Jean-Paul Malrieu
 * Barry Moore
 * Julien Paquier
 * Barthélémy Pradines
+* Peter Reinhardt
+* Nicolas Renon
 * Lorenzo Tenti
 * Julien Toulouse
 * Mikaël Véril

diff --git a/docs/source/modules/.gitignore b/docs/source/modules/.gitignore
@@ -0,0 +1 @@
+