Merge branch 'dev-stable'

Dev stable

.readthedocs.yaml

@@ -0,0 +1,32 @@
+# .readthedocs.yaml
+# Read the Docs configuration file
+# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
+
+# Required
+version: 2
+
+# Set the OS, Python version and other tools you might need
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.12"
+    # You can also specify other tool versions:
+    # nodejs: "19"
+    # rust: "1.64"
+    # golang: "1.19"
+
+# Build documentation in the "docs/" directory with Sphinx
+sphinx:
+  configuration: docs/source/conf.py
+
+# Optionally build your docs in additional formats such as PDF and ePub
+# formats:
+#    - pdf
+#    - epub
+
+# Optional but recommended, declare the Python requirements required
+# to build your documentation
+# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
+python:
+   install:
+   - requirements: docs/requirements.txt

Makefile

@@ -2,4 +2,4 @@ default: build.ninja
 	bash -c "source quantum_package.rc ; ninja"
 
 build.ninja:
-	@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo ''  ; ./configure --help' | more
+	@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo ''  ; ./configure --help' | more

README.md

@@ -1,3 +1,10 @@
+**Important**: The Intel ifx compiler is not able to produce correct
+executables for Quantum Package. Please use ifort as long as you can, and
+consider switching to gfortran in the long term.
+
+---
+
+
 # Quantum Package 2.2
 
 <!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->

bin/qp_convert_output_to_ezfio

@@ -224,14 +224,18 @@ def write_ezfio(res, filename):
           exponent += [p.expo for p in b.prim]
           ang_mom.append(str.count(s, "z"))
           shell_prim_num.append(len(b.prim))
-          shell_index += [nshell_tot+1] * len(b.prim)
+          shell_index += [nshell_tot] * len(b.prim)
+
+    shell_num = len(ang_mom)
+    assert(shell_index[0] == 1)
+    assert(shell_index[-1] == shell_num)
 
     # ~#~#~#~#~ #
     # W r i t e #
     # ~#~#~#~#~ #
 
     ezfio.set_basis_basis("Read from ResultsFile")
-    ezfio.set_basis_shell_num(len(ang_mom))
+    ezfio.set_basis_shell_num(shell_num)
     ezfio.set_basis_basis_nucleus_index(nucl_index)
     ezfio.set_basis_prim_num(len(coefficient))
 
@@ -256,6 +260,7 @@ def write_ezfio(res, filename):
 
     MoTag = res.determinants_mo_type
     ezfio.set_mo_basis_mo_label('Orthonormalized')
+    ezfio.set_determinants_mo_label('Orthonormalized')
     MO_type = MoTag
     allMOs = res.mo_sets[MO_type]
 
@@ -312,6 +317,15 @@ def write_ezfio(res, filename):
     for i in range(len(sym)):
         sym[MOmap[i]] = sym0[i]
 
+    irrep = {}
+    for i in sym:
+      irrep[i] = 0
+
+    for i, j in enumerate(irrep.keys()):
+      irrep[j] = i+1
+
+    sym = [ irrep[k] for k in sym ]
+
     MoMatrix = []
     for i in range(len(MOs)):
         m = MOs[i]
@@ -328,6 +342,7 @@ def write_ezfio(res, filename):
     ezfio.set_mo_basis_mo_num(mo_num)
     ezfio.set_mo_basis_mo_coef(MoMatrix)
     ezfio.set_mo_basis_mo_occ(OccNum)
+    ezfio.set_mo_basis_mo_symmetry(sym)
 
     print("OK")
 

bin/qp_plugins

@@ -97,7 +97,7 @@ end
 
 def get_repositories():
     l_result = [f for f in os.listdir(QP_PLUGINS) \
-                  if f not in [".gitignore", "local"] ]
+                  if f not in [".gitignore", "local", "README.rst"] ]
     return sorted(l_result)
 
 

bin/qp_set_frozen_core

@@ -83,6 +83,7 @@ def main(arguments):
                 elif charge <= 118: n_frozen += 43
 
         elif arguments["--small"]:
+            for charge in ezfio.nuclei_nucl_charge:
                 if   charge <=   4: pass
                 elif charge <=  18: n_frozen += 1
                 elif charge <=  36: n_frozen += 5

bin/zcat

@@ -1,23 +0,0 @@
-#!/bin/bash
-
-# On Darwin: try gzcat if available, otherwise use Python
-
-if [[ $(uname -s) = Darwin ]] ; then
-   which gzcat &> /dev/null
-   if [[ $? -eq 0 ]] ; then 
-      exec gzcat $@
-   else
-
-      exec python3 << EOF
-import sys
-import gzip
-with gzip.open("$1", "rt") as f:
-    print(f.read())
-EOF
-   fi
-else
-   SCRIPTPATH="$( cd -- "$(dirname "$0")" >/dev/null 2>&1 ; pwd -P )"
-   command=$(which -a zcat | grep -v "$SCRIPTPATH/" | head -1)
-   exec $command $@
-fi
-

config/gfortran_debug_mkl.cfg

@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
+LAPACK_LIB   : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : DEBUG      ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -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 -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+FCFLAGS : -g -mavx  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/gfortran_mkl.cfg

@@ -0,0 +1,62 @@
+# Common flags
+##############
+#
+# -ffree-line-length-none : Needed for IRPF90 which produces long lines
+# -lblas -llapack         : Link with libblas and liblapack libraries provided by the system
+# -I .                    : Include the curent directory (Mandatory)
+#
+# --ninja                 : Allow the utilisation of ninja. (Mandatory)
+# --align=32              : Align all provided arrays on a 32-byte boundary
+#
+#
+[COMMON]
+FC           : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
+LAPACK_LIB   : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
+
+# Global options
+################
+#
+# 1 : Activate
+# 0 : Deactivate
+#
+[OPTION]
+MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+CACHE   : 0          ; Enable cache_compile.py
+OPENMP  : 1          ; Append OpenMP flags
+
+# Optimization flags
+####################
+#
+# -Ofast                  : Disregard strict standards compliance. Enables all -O3 optimizations.
+#                           It also enables optimizations that are not valid
+#                           for all standard-compliant programs.  It turns on
+#                           -ffast-math and the Fortran-specific
+#                           -fno-protect-parens and -fstack-arrays.
+[OPT]
+FCFLAGS : -Ofast -mavx
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC      : -p -g
+FCFLAGS : -Ofast
+
+# Debugging flags
+#################
+#
+# -fcheck=all  : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+#
+[DEBUG]
+FCFLAGS : -fcheck=all -g
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -fopenmp
+IRPF90_FLAGS : --openmp
+

config/ifort_2021_avx.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : ifort -fpic
+FC           : ifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DINTEL 

config/ifort_2021_avx_mpi.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : mpiifort -fpic
+FC           : mpiifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL 

config/ifort_2021_avx_notz.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : ifort -fpic
+FC           : ifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL 

config/ifort_2021_debug.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : ifort -fpic
+FC           : ifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL

config/ifort_2021_mpi_rome.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : mpiifort -fpic
+FC           : mpiifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DINTEL 

config/ifort_2021_rome.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : ifort -fpic
+FC           : ifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DINTEL 

config/ifort_2021_sse4.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : ifort -fpic
+FC           : ifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DINTEL 

config/ifort_2021_sse4_mpi.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : mpiifort -fpic
+FC           : mpiifort -fpic -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL 

config/ifort_2021_xHost.cfg

@@ -6,7 +6,7 @@
 # --align=32                 : Align all provided arrays on a 32-byte boundary
 #
 [COMMON]
-FC           : ifort -fpic -diag-disable 5462
+FC           : ifort -fpic -diag-disable=5462 -diag-disable=10448
 LAPACK_LIB   : -mkl=parallel
 IRPF90       : irpf90
 IRPF90_FLAGS : --ninja --align=64 -DINTEL 

configure

@@ -9,7 +9,7 @@ echo "QP_ROOT="$QP_ROOT
 unset CC
 unset CCXX
 
-TREXIO_VERSION=2.3.2
+TREXIO_VERSION=2.4.2
 
 # Force GCC instead of ICC for dependencies
 export CC=gcc
@@ -40,6 +40,7 @@ Usage:
   $(basename $0) -c <file>    
   $(basename $0) -h           
   $(basename $0) -i <package> 
+  $(basename $0) -g [nvidia|intel|none]
 
 Options:
   -c  <file>        Define a COMPILATION configuration file,
@@ -48,6 +49,7 @@ Options:
   -i <package>      INSTALL <package>. Use at your OWN RISK:
                     no support will be provided for the installation of
                     dependencies.
+  -g [nvidia|intel|none]  Choose GPU acceleration
 
 Example:
   ./$(basename $0) -c config/gfortran.cfg
@@ -83,7 +85,7 @@ function execute () {
 PACKAGES=""
 
 
-while getopts "d:c:i:h" c ; do
+while getopts "d:c:i:g:h" c ; do
     case "$c" in
         c)
             case "$OPTARG" in
@@ -100,6 +102,9 @@ while getopts "d:c:i:h" c ; do
                 "") help ; break;;
                 *) PACKAGES="${PACKAGE} $OPTARG"
             esac;;
+        g)
+            GPU=$OPTARG;
+            break;;
         h)
             help
             exit 0;;
@@ -109,6 +114,27 @@ while getopts "d:c:i:h" c ; do
     esac
 done
 
+# Handle GPU acceleration
+rm -f ${QP_ROOT}/src/gpu_arch
+case "$GPU" in
+  amd) # AMD
+     echo "Activating AMD GPU acceleration"
+     ln -s ${QP_ROOT}/plugins/local/gpu_amd ${QP_ROOT}/src/gpu_arch
+     ;;
+  intel) # Intel
+     echo "Activating Intel GPU acceleration (EXPERIMENTAL)"
+     ln -s ${QP_ROOT}/plugins/local/gpu_intel ${QP_ROOT}/src/gpu_arch
+     ;;
+  nvidia) # Nvidia
+     echo "Activating Nvidia GPU acceleration"
+     ln -s ${QP_ROOT}/plugins/local/gpu_nvidia ${QP_ROOT}/src/gpu_arch
+     ;;
+  *) # No Acceleration
+     echo "Disabling GPU acceleration"
+     ln -s ${QP_ROOT}/plugins/local/gpu_x86 ${QP_ROOT}/src/gpu_arch
+     ;;
+esac
+
 # Trim leading and trailing spaces
 PACKAGES=$(echo $PACKAGES | xargs)
 
@@ -219,7 +245,7 @@ EOF
               tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
               cd trexio-${VERSION}
               ./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
-              make -j 8 && make -j 8 check && make -j 8 install
+              (make -j 8 || make) && make check && make -j 8 install
               tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz 
               mv ninja "\${QP_ROOT}"/bin/
 EOF
@@ -233,7 +259,7 @@ EOF
               tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
               cd trexio-${VERSION}
               ./configure --prefix=\${QP_ROOT} CFLAGS="-g"
-              make -j 8 && make -j 8 check && make -j 8 install
+              (make -j 8 || make) && make check && make -j 8 install
 EOF
     elif [[ ${PACKAGE} = qmckl ]] ; then
 
@@ -245,7 +271,7 @@ EOF
               tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
               cd qmckl-${VERSION}
               ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
-              make && make -j 4 check && make install
+              (make -j 8 || make) && make check && make install
 EOF
     elif [[ ${PACKAGE} = qmckl-intel ]] ; then
 
@@ -257,7 +283,7 @@ EOF
               tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
               cd qmckl-${VERSION}
               ./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
-              make && make -j 4 check && make install
+              (make -j 8 || make) && make check && make install
 EOF
  
 

docs/ref

@@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
   or use `IRPF90`_ and define
   _IRPF90: http://irpf90.ups-tlse.fr
   somewhere
-* References of published results with QP should be added into docs/source/research.bib in bibtex
+* References of published results with QP should be added into docs/source/references.bib in bibtex
   format

docs/requirements.txt

@@ -1,2 +1,2 @@
-sphinxcontrib-bibtex==0.4.0
-sphinx-rtd-theme==0.4.2
+sphinxcontrib-bibtex
+sphinx-rtd-theme

docs/source/appendix/contributors.rst

@@ -18,27 +18,27 @@ Emmanuel Giner
   | emmanuel.giner@lct.jussieu.fr
 
 
-Thomas Applencourt
-  | `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
-  | Argonne, USA
-  | tapplencourt@anl.gov
-
-
-
 The following people have contributed to this project (by alphabetical order):
 
+* Abdallah Ammar
+* Thomas Applencourt
 * Roland Assaraf
 * Pierrette Barbaresco
 * Anouar Benali
 * Chandler Bennet
 * Michel Caffarel
+* Vijay Gopal Chilkuri
+* Yann Damour
 * Grégoire David
+* Amanda Dumi
 * Anthony Ferté
 * Madeline Galbraith
 * Yann Garniron
 * Kevin Gasperich
+* Fabris Kossoski
 * Pierre-François Loos
 * Jean-Paul Malrieu
+* Antoine Marie
 * Barry Moore
 * Julien Paquier
 * Barthélémy Pradines
@@ -46,9 +46,11 @@ The following people have contributed to this project (by alphabetical order):
 * Nicolas Renon
 * Lorenzo Tenti
 * Julien Toulouse
+* Diata Traoré
 * Mikaël Véril
 
 
-If you have contributed and don't appear in this list, please modify this file
+If you have contributed and don't appear in this list, please modify the file
+`$QP_ROOT/docs/source/appendix/contributors.rst`
 and submit a pull request.
 

docs/source/appendix/references.rst

@@ -0,0 +1,8 @@
+References
+==========
+
+.. bibliography:: /references.bib
+   :style: unsrt
+   :all:
+
+

docs/source/appendix/research.rst

@@ -1,8 +0,0 @@
-Some research made with the |qp|
-================================
-
-.. bibliography:: /research.bib
-   :style: unsrt
-   :all:
-
-   

docs/source/auto_generate.py

@@ -29,7 +29,8 @@ def generate_modules(abs_module, entities):
     rst += ["", "EZFIO parameters", "----------------", ""]
     config_file = configparser.ConfigParser()
     with open(EZFIO, 'r') as f:
-        config_file.readfp(f)
+#        config_file.readfp(f)
+        config_file.read_file(f)
         for section in config_file.sections():
             doc = config_file.get(section, "doc")
             doc = "    " + doc.replace("\n", "\n\n    ")+"\n"

docs/source/conf.py

@@ -70,7 +70,7 @@ master_doc = 'index'
 #
 # This is also used if you do content translation via gettext catalogs.
 # Usually you set "language" from the command line for these cases.
-language = None
+language = "en"
 
 # List of patterns, relative to source directory, that match files and
 # directories to ignore when looking for source files.
@@ -208,3 +208,5 @@ epub_exclude_files = ['search.html']
 
 # -- Extension configuration -------------------------------------------------
 
+bibtex_bibfiles = [ "references.bib" ]
+

docs/source/index.rst

@@ -39,9 +39,10 @@
    programmers_guide/programming
    programmers_guide/ezfio
    programmers_guide/plugins
+   programmers_guide/plugins_tuto_intro
+   programmers_guide/plugins_tuto_I
    programmers_guide/new_ks
    programmers_guide/index
-   programmers_guide/plugins
 
 
 .. toctree::
@@ -52,5 +53,6 @@
    appendix/benchmarks
    appendix/license
    appendix/contributors
+   appendix/references
 
 

docs/source/intro/intro.rst

@@ -19,7 +19,7 @@ especially for `wave function theory <https://en.wikipedia.org/wiki/Ab_initio_qu
 From the **user** point of view, the |qp| proposes a stand-alone path
 to use optimized selected configuration interaction |sCI| based on the
 |CIPSI| algorithm that can efficiently reach near-full configuration interaction
-|FCI| quality for relatively large systems (see for instance :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018,Garniron_2017.2,Loos_2018,Garniron_2018,Giner2018Oct`). 
+|FCI| quality for relatively large systems.
 To have a simple example of how to use the |CIPSI| program, go to the `users_guide/quickstart`.
 
 

docs/source/intro/selected.bib

@@ -1,182 +0,0 @@
-@article{Bytautas_2009,
-        doi = {10.1016/j.chemphys.2008.11.021},
-        url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
-        year = 2009,
-        month = {feb},
-        publisher = {Elsevier {BV}},
-        volume = {356},
-        number = {1-3},
-        pages = {64--75},
-        author = {Laimutis Bytautas and Klaus Ruedenberg},
-        title = {A priori identification of configurational deadwood},
-        journal = {Chemical Physics}
-}
-
-@article{Anderson_2018,
-        doi = {10.1016/j.comptc.2018.08.017},
-        url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
-        year = 2018,
-        month = {oct},
-        publisher = {Elsevier {BV}},
-        volume = {1142},
-        pages = {66--77},
-        author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
-        title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
-        journal = {Computational and Theoretical Chemistry}
-}
-
-@article{Bender_1969,
-        doi = {10.1103/physrev.183.23},
-        url = {http://dx.doi.org/10.1103/PhysRev.183.23},
-        year = 1969,
-        month = {jul},
-        publisher = {American Physical Society ({APS})},
-        volume = {183},
-        number = {1},
-        pages = {23--30},
-        author = {Charles F. Bender and Ernest R. Davidson},
-        title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
-        journal = {Phys. Rev.}
-}
-
-@article{Whitten_1969,
-        doi = {10.1063/1.1671985},
-        url = {https://doi.org/10.1063%2F1.1671985},
-        year = 1969,
-        month = {dec},
-        publisher = {{AIP} Publishing},
-        volume = {51},
-        number = {12},
-        pages = {5584--5596},
-        author = {J. L. Whitten and Melvyn Hackmeyer},
-        title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
-        journal = {The Journal of Chemical Physics}
-}
-
-@article{Huron_1973,
-        doi = {10.1063/1.1679199},
-        url = {https://doi.org/10.1063%2F1.1679199},
-        year = 1973,
-        month = {jun},
-        publisher = {{AIP} Publishing},
-        volume = {58},
-        number = {12},
-        pages = {5745--5759},
-        author = {B. Huron and J. P. Malrieu and P. Rancurel},
-        title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
-        journal = {The Journal of Chemical Physics}
-}
-
-@article{Knowles_1984,
-  author="Peter J. Knowles and Nicholas C Handy",
-  year=1984,
-  journal={Chem. Phys. Letters},
-  volume=111,
-  pages="315--321",
-  title="A New Determinant-based Full Configuration Interaction Method"
-}
-
-
-@article{Scemama_2013,
-   author = {{Scemama}, A. and {Giner}, E.},
-    title = "{An efficient implementation of Slater-Condon rules}",
-  journal = {ArXiv [physics.comp-ph]},
-    pages = {1311.6244},
-     year = 2013,
-    month = nov,
-      url = {https://arxiv.org/abs/1311.6244}
-}
-
-@article{Sharma_2017,
-        doi = {10.1021/acs.jctc.6b01028},
-        url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
-        year = 2017,
-        month = {mar},
-        publisher = {American Chemical Society ({ACS})},
-        volume = {13},
-        number = {4},
-        pages = {1595--1604},
-        author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
-        title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
-        journal = {Journal of Chemical Theory and Computation}
-}
-
-@article{Holmes_2016,
-        doi = {10.1021/acs.jctc.6b00407},
-        url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
-        year = 2016,
-        month = {aug},
-        publisher = {American Chemical Society ({ACS})},
-        volume = {12},
-        number = {8},
-        pages = {3674--3680},
-        author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
-        title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
-        journal = {Journal of Chemical Theory and Computation}
-}
-@article{Evangelisti_1983,
-        doi = {10.1016/0301-0104(83)85011-3},
-        url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
-        year = 1983,
-        month = {feb},
-        publisher = {Elsevier {BV}},
-        volume = {75},
-        number = {1},
-        pages = {91--102},
-        author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
-        title = {Convergence of an improved {CIPSI} algorithm},
-        journal = {Chemical Physics}
-}
-@article{Booth_2009,
-        doi = {10.1063/1.3193710},
-        url = {https://doi.org/10.1063%2F1.3193710},
-        year = 2009,
-        publisher = {{AIP} Publishing},
-        volume = {131},
-        number = {5},
-        pages = {054106},
-        author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
-        title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
-        journal = {The Journal of Chemical Physics}
-}
-@article{Booth_2010,
-        doi = {10.1063/1.3407895},
-        url = {https://doi.org/10.1063%2F1.3407895},
-        year = 2010,
-        month = {may},
-        publisher = {{AIP} Publishing},
-        volume = {132},
-        number = {17},
-        pages = {174104},
-        author = {George H. Booth and Ali Alavi},
-        title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
-        journal = {The Journal of Chemical Physics}
-}
-@article{Cleland_2010,
-        doi = {10.1063/1.3302277},
-        url = {https://doi.org/10.1063%2F1.3302277},
-        year = 2010,
-        month = {jan},
-        publisher = {{AIP} Publishing},
-        volume = {132},
-        number = {4},
-        pages = {041103},
-        author = {Deidre Cleland and George H. Booth and Ali Alavi},
-        title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
-        journal = {The Journal of Chemical Physics}
-}
-
-@article{Garniron_2017b,
-        doi = {10.1063/1.4992127},
-        url = {https://doi.org/10.1063%2F1.4992127},
-        year = 2017,
-        month = {jul},
-        publisher = {{AIP} Publishing},
-        volume = {147},
-        number = {3},
-        pages = {034101},
-        author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
-        title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
-        journal = {The Journal of Chemical Physics}
-}
-

docs/source/modules/becke_numerical_grid.rst

@@ -99,6 +99,71 @@ EZFIO parameters
  
     Default: 1.e-20
  
+.. option:: my_grid_becke
+ 
+    if True, the number of angular and radial grid points are read from EZFIO
+ 
+    Default: False
+ 
+.. option:: my_n_pt_r_grid
+ 
+    Number of radial grid points given from input
+ 
+    Default: 300
+ 
+.. option:: my_n_pt_a_grid
+ 
+    Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid
+ 
+    Default: 1202
+ 
+.. option:: n_points_extra_final_grid
+ 
+    Total number of extra_grid points
+ 
+ 
+.. option:: extra_grid_type_sgn
+ 
+    Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
+ 
+    Default: 0
+ 
+.. option:: thresh_extra_grid
+ 
+    threshold on the weight of a given extra_grid point
+ 
+    Default: 1.e-20
+ 
+.. option:: my_extra_grid_becke
+ 
+    if True, the number of angular and radial extra_grid points are read from EZFIO
+ 
+    Default: False
+ 
+.. option:: my_n_pt_r_extra_grid
+ 
+    Number of radial extra_grid points given from input
+ 
+    Default: 300
+ 
+.. option:: my_n_pt_a_extra_grid
+ 
+    Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
+ 
+    Default: 1202
+ 
+.. option:: rad_grid_type
+ 
+    method used to sample the radial space. Possible choices are [KNOWLES | GILL]
+ 
+    Default: KNOWLES
+ 
+.. option:: extra_rad_grid_type
+ 
+    method used to sample the radial space. Possible choices are [KNOWLES | GILL]
+ 
+    Default: KNOWLES
+ 
  
 Providers 
 --------- 
@@ -122,6 +187,8 @@ Providers
        :columns: 3
 
        * :c:data:`final_weight_at_r`
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
        * :c:data:`grid_points_per_atom`
 
  
@@ -156,6 +223,66 @@ Providers
        * :c:data:`grid_points_per_atom`
 
  
+.. c:var:: angular_quadrature_points_extra
+
+
+    File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: angular_quadrature_points_extra	(n_points_extra_integration_angular,3)
+        double precision, allocatable	:: weights_angular_points_extra	(n_points_extra_integration_angular)
+
+
+    weights and grid points_extra for the integration on the angular variables on
+    the unit sphere centered on (0,0,0)
+    According to the LEBEDEV scheme
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_points_extra_radial_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+
+ 
+.. c:var:: dr_radial_extra_integral
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: grid_points_extra_radial	(n_points_extra_radial_grid)
+        double precision	:: dr_radial_extra_integral	
+
+
+    points_extra in [0,1] to map the radial integral [0,\infty]
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_points_extra_radial_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+
+ 
 .. c:var:: dr_radial_integral
 
 
@@ -223,6 +350,11 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`ao_abs_int_grid`
+       * :c:data:`ao_overlap_abs_grid`
+       * :c:data:`ao_prod_abs_r`
+       * :c:data:`ao_prod_center`
+       * :c:data:`ao_prod_dist_grid`
        * :c:data:`aos_grad_in_r_array`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
@@ -241,11 +373,60 @@ Providers
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
+       * :c:data:`f_psi_cas_ab`
+       * :c:data:`f_psi_hf_ab`
+       * :c:data:`final_grid_points_transp`
+       * :c:data:`mo_grad_ints`
        * :c:data:`mos_in_r_array`
        * :c:data:`mos_in_r_array_omp`
+       * :c:data:`mu_average_prov`
+       * :c:data:`mu_grad_rho`
+       * :c:data:`mu_of_r_dft_average`
+       * :c:data:`mu_rsc_of_r`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
 
  
+.. c:var:: final_grid_points_extra
+
+
+    File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_extra	(3,n_points_extra_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector_extra	(n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra	(3,n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra_reverse	(n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
+
+
+     final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
+    
+    final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
+    
+    index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
+    
+    index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`n_points_extra_final_grid`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_extra_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_extra`
+
+ 
 .. c:var:: final_grid_points_per_atom
 
 
@@ -272,12 +453,28 @@ Providers
        * :c:data:`nucl_num`
        * :c:data:`thresh_grid`
 
-    Needed by:
+
+ 
+.. c:var:: final_grid_points_transp
+
+
+    File : :file:`becke_numerical_grid/grid_becke_vector.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_transp	(n_points_final_grid,3)
+
+
+    Transposed final_grid_points
+
+    Needs:
 
     .. hlist::
        :columns: 3
 
-       * :c:data:`aos_in_r_array_per_atom`
+       * :c:data:`final_grid_points`
+       * :c:data:`n_points_final_grid`
+
 
  
 .. c:var:: final_weight_at_r
@@ -304,6 +501,8 @@ Providers
        * :c:data:`m_knowles`
        * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_num`
+       * :c:data:`r_gill`
+       * :c:data:`rad_grid_type`
        * :c:data:`weight_at_r`
 
     Needed by:
@@ -317,6 +516,43 @@ Providers
        * :c:data:`n_pts_per_atom`
 
  
+.. c:var:: final_weight_at_r_extra
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_weight_at_r_extra	(n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
+
+
+    Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`alpha_knowles`
+       * :c:data:`angular_quadrature_points_extra`
+       * :c:data:`extra_rad_grid_type`
+       * :c:data:`grid_atomic_number`
+       * :c:data:`grid_points_extra_radial`
+       * :c:data:`m_knowles`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`r_gill`
+       * :c:data:`weight_at_r_extra`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_grid_points_extra`
+       * :c:data:`n_points_extra_final_grid`
+
+ 
 .. c:var:: final_weight_at_r_vector
 
 
@@ -355,6 +591,11 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`ao_abs_int_grid`
+       * :c:data:`ao_overlap_abs_grid`
+       * :c:data:`ao_prod_abs_r`
+       * :c:data:`ao_prod_center`
+       * :c:data:`ao_prod_dist_grid`
        * :c:data:`aos_grad_in_r_array`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
@@ -373,11 +614,60 @@ Providers
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
+       * :c:data:`f_psi_cas_ab`
+       * :c:data:`f_psi_hf_ab`
+       * :c:data:`final_grid_points_transp`
+       * :c:data:`mo_grad_ints`
        * :c:data:`mos_in_r_array`
        * :c:data:`mos_in_r_array_omp`
+       * :c:data:`mu_average_prov`
+       * :c:data:`mu_grad_rho`
+       * :c:data:`mu_of_r_dft_average`
+       * :c:data:`mu_rsc_of_r`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
 
  
+.. c:var:: final_weight_at_r_vector_extra
+
+
+    File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_extra	(3,n_points_extra_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector_extra	(n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra	(3,n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra_reverse	(n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
+
+
+     final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
+    
+    final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
+    
+    index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
+    
+    index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`n_points_extra_final_grid`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_extra_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_extra`
+
+ 
 .. c:var:: final_weight_at_r_vector_per_atom
 
 
@@ -404,12 +694,6 @@ Providers
        * :c:data:`nucl_num`
        * :c:data:`thresh_grid`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`aos_in_r_array_per_atom`
 
  
 .. c:var:: grid_atomic_number
@@ -438,9 +722,77 @@ Providers
        :columns: 3
 
        * :c:data:`final_weight_at_r`
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
        * :c:data:`grid_points_per_atom`
 
  
+.. c:var:: grid_points_extra_per_atom
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: grid_points_extra_per_atom	(3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
+
+
+    x,y,z coordinates of grid points_extra used for integration in 3d space
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`alpha_knowles`
+       * :c:data:`angular_quadrature_points_extra`
+       * :c:data:`extra_rad_grid_type`
+       * :c:data:`grid_atomic_number`
+       * :c:data:`grid_points_extra_radial`
+       * :c:data:`m_knowles`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_coord`
+       * :c:data:`nucl_num`
+       * :c:data:`r_gill`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_grid_points_extra`
+       * :c:data:`weight_at_r_extra`
+
+ 
+.. c:var:: grid_points_extra_radial
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: grid_points_extra_radial	(n_points_extra_radial_grid)
+        double precision	:: dr_radial_extra_integral	
+
+
+    points_extra in [0,1] to map the radial integral [0,\infty]
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_points_extra_radial_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+
+ 
 .. c:var:: grid_points_per_atom
 
 
@@ -466,6 +818,8 @@ Providers
        * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_coord`
        * :c:data:`nucl_num`
+       * :c:data:`r_gill`
+       * :c:data:`rad_grid_type`
 
     Needed by:
 
@@ -544,6 +898,11 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`ao_abs_int_grid`
+       * :c:data:`ao_overlap_abs_grid`
+       * :c:data:`ao_prod_abs_r`
+       * :c:data:`ao_prod_center`
+       * :c:data:`ao_prod_dist_grid`
        * :c:data:`aos_grad_in_r_array`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
@@ -562,11 +921,101 @@ Providers
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
+       * :c:data:`f_psi_cas_ab`
+       * :c:data:`f_psi_hf_ab`
+       * :c:data:`final_grid_points_transp`
+       * :c:data:`mo_grad_ints`
        * :c:data:`mos_in_r_array`
        * :c:data:`mos_in_r_array_omp`
+       * :c:data:`mu_average_prov`
+       * :c:data:`mu_grad_rho`
+       * :c:data:`mu_of_r_dft_average`
+       * :c:data:`mu_rsc_of_r`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
 
  
+.. c:var:: index_final_points_extra
+
+
+    File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_extra	(3,n_points_extra_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector_extra	(n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra	(3,n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra_reverse	(n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
+
+
+     final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
+    
+    final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
+    
+    index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
+    
+    index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`n_points_extra_final_grid`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_extra_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_extra`
+
+ 
+.. c:var:: index_final_points_extra_reverse
+
+
+    File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: final_grid_points_extra	(3,n_points_extra_final_grid)
+        double precision, allocatable	:: final_weight_at_r_vector_extra	(n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra	(3,n_points_extra_final_grid)
+        integer, allocatable	:: index_final_points_extra_reverse	(n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
+
+
+     final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
+    
+    final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
+    
+    index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
+    
+    index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`n_points_extra_final_grid`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_extra_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_extra`
+
+ 
 .. c:var:: index_final_points_per_atom
 
 
@@ -593,12 +1042,6 @@ Providers
        * :c:data:`nucl_num`
        * :c:data:`thresh_grid`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`aos_in_r_array_per_atom`
 
  
 .. c:var:: index_final_points_per_atom_reverse
@@ -627,12 +1070,6 @@ Providers
        * :c:data:`nucl_num`
        * :c:data:`thresh_grid`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`aos_in_r_array_per_atom`
 
  
 .. c:var:: index_final_points_reverse
@@ -673,6 +1110,11 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`ao_abs_int_grid`
+       * :c:data:`ao_overlap_abs_grid`
+       * :c:data:`ao_prod_abs_r`
+       * :c:data:`ao_prod_center`
+       * :c:data:`ao_prod_dist_grid`
        * :c:data:`aos_grad_in_r_array`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
@@ -691,8 +1133,16 @@ Providers
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
+       * :c:data:`f_psi_cas_ab`
+       * :c:data:`f_psi_hf_ab`
+       * :c:data:`final_grid_points_transp`
+       * :c:data:`mo_grad_ints`
        * :c:data:`mos_in_r_array`
        * :c:data:`mos_in_r_array_omp`
+       * :c:data:`mu_average_prov`
+       * :c:data:`mu_grad_rho`
+       * :c:data:`mu_of_r_dft_average`
+       * :c:data:`mu_rsc_of_r`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
 
  
@@ -714,9 +1164,148 @@ Providers
        :columns: 3
 
        * :c:data:`final_weight_at_r`
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
        * :c:data:`grid_points_per_atom`
 
  
+.. c:var:: n_points_extra_final_grid
+
+
+    File : :file:`becke_numerical_grid/extra_grid_vector.irp.f`
+
+    .. code:: fortran
+
+        integer	:: n_points_extra_final_grid	
+
+
+    Number of points_extra which are non zero
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_num`
+       * :c:data:`thresh_extra_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`aos_in_r_array_extra`
+       * :c:data:`aos_in_r_array_extra_transp`
+       * :c:data:`final_grid_points_extra`
+
+ 
+.. c:var:: n_points_extra_grid_per_atom
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        integer	:: n_points_extra_grid_per_atom	
+
+
+    Number of grid points_extra per atom
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_points_extra_radial_grid`
+
+
+ 
+.. c:var:: n_points_extra_integration_angular
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        integer	:: n_points_extra_radial_grid	
+        integer	:: n_points_extra_integration_angular	
+
+
+    n_points_extra_radial_grid = number of radial grid points_extra per atom
+    
+    n_points_extra_integration_angular = number of angular grid points_extra per atom
+    
+    These numbers are automatically set by setting the grid_type_sgn parameter
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`extra_grid_type_sgn`
+       * :c:data:`my_extra_grid_becke`
+       * :c:data:`my_n_pt_a_extra_grid`
+       * :c:data:`my_n_pt_r_extra_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`angular_quadrature_points_extra`
+       * :c:data:`final_grid_points_extra`
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`grid_points_extra_radial`
+       * :c:data:`n_points_extra_final_grid`
+       * :c:data:`n_points_extra_grid_per_atom`
+       * :c:data:`weight_at_r_extra`
+
+ 
+.. c:var:: n_points_extra_radial_grid
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        integer	:: n_points_extra_radial_grid	
+        integer	:: n_points_extra_integration_angular	
+
+
+    n_points_extra_radial_grid = number of radial grid points_extra per atom
+    
+    n_points_extra_integration_angular = number of angular grid points_extra per atom
+    
+    These numbers are automatically set by setting the grid_type_sgn parameter
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`extra_grid_type_sgn`
+       * :c:data:`my_extra_grid_becke`
+       * :c:data:`my_n_pt_a_extra_grid`
+       * :c:data:`my_n_pt_r_extra_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`angular_quadrature_points_extra`
+       * :c:data:`final_grid_points_extra`
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`grid_points_extra_radial`
+       * :c:data:`n_points_extra_final_grid`
+       * :c:data:`n_points_extra_grid_per_atom`
+       * :c:data:`weight_at_r_extra`
+
+ 
 .. c:var:: n_points_final_grid
 
 
@@ -744,9 +1333,17 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`act_mos_in_r_array`
        * :c:data:`alpha_dens_kin_in_r`
+       * :c:data:`ao_abs_int_grid`
+       * :c:data:`ao_overlap_abs_grid`
+       * :c:data:`ao_prod_abs_r`
+       * :c:data:`ao_prod_center`
+       * :c:data:`ao_prod_dist_grid`
        * :c:data:`aos_grad_in_r_array`
        * :c:data:`aos_grad_in_r_array_transp`
+       * :c:data:`aos_grad_in_r_array_transp_3`
+       * :c:data:`aos_grad_in_r_array_transp_bis`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_in_r_array_transp`
        * :c:data:`aos_lapl_in_r_array`
@@ -759,6 +1356,14 @@ Providers
        * :c:data:`aos_vxc_alpha_lda_w`
        * :c:data:`aos_vxc_alpha_pbe_w`
        * :c:data:`aos_vxc_alpha_sr_pbe_w`
+       * :c:data:`basis_mos_in_r_array`
+       * :c:data:`core_density`
+       * :c:data:`core_inact_act_mos_grad_in_r_array`
+       * :c:data:`core_inact_act_mos_in_r_array`
+       * :c:data:`core_inact_act_v_kl_contracted`
+       * :c:data:`core_mos_in_r_array`
+       * :c:data:`effective_alpha_dm`
+       * :c:data:`effective_spin_dm`
        * :c:data:`elec_beta_num_grid_becke`
        * :c:data:`energy_c_lda`
        * :c:data:`energy_c_sr_lda`
@@ -766,14 +1371,39 @@ Providers
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
+       * :c:data:`f_psi_cas_ab`
+       * :c:data:`f_psi_cas_ab_old`
+       * :c:data:`f_psi_hf_ab`
        * :c:data:`final_grid_points`
+       * :c:data:`final_grid_points_transp`
+       * :c:data:`full_occ_2_rdm_cntrctd`
+       * :c:data:`full_occ_2_rdm_cntrctd_trans`
+       * :c:data:`full_occ_v_kl_cntrctd`
+       * :c:data:`grad_total_cas_on_top_density`
+       * :c:data:`inact_density`
+       * :c:data:`inact_mos_in_r_array`
        * :c:data:`kinetic_density_generalized`
+       * :c:data:`mo_grad_ints`
        * :c:data:`mos_grad_in_r_array`
        * :c:data:`mos_grad_in_r_array_tranp`
+       * :c:data:`mos_grad_in_r_array_transp_3`
+       * :c:data:`mos_grad_in_r_array_transp_bis`
        * :c:data:`mos_in_r_array`
        * :c:data:`mos_in_r_array_omp`
        * :c:data:`mos_in_r_array_transp`
        * :c:data:`mos_lapl_in_r_array`
+       * :c:data:`mos_lapl_in_r_array_tranp`
+       * :c:data:`mu_average_prov`
+       * :c:data:`mu_grad_rho`
+       * :c:data:`mu_of_r_dft`
+       * :c:data:`mu_of_r_dft_average`
+       * :c:data:`mu_of_r_hf`
+       * :c:data:`mu_of_r_prov`
+       * :c:data:`mu_of_r_psi_cas`
+       * :c:data:`mu_rsc_of_r`
+       * :c:data:`one_e_act_density_alpha`
+       * :c:data:`one_e_act_density_beta`
+       * :c:data:`one_e_cas_total_density`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
        * :c:data:`pot_grad_x_alpha_ao_pbe`
        * :c:data:`pot_grad_x_alpha_ao_sr_pbe`
@@ -789,6 +1419,8 @@ Providers
        * :c:data:`potential_x_alpha_ao_sr_lda`
        * :c:data:`potential_xc_alpha_ao_lda`
        * :c:data:`potential_xc_alpha_ao_sr_lda`
+       * :c:data:`total_cas_on_top_density`
+       * :c:data:`virt_mos_in_r_array`
 
  
 .. c:var:: n_points_grid_per_atom
@@ -928,7 +1560,6 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`aos_in_r_array_per_atom`
        * :c:data:`final_grid_points_per_atom`
 
  
@@ -960,10 +1591,31 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`aos_in_r_array_per_atom`
        * :c:data:`final_grid_points_per_atom`
 
  
+.. c:var:: r_gill
+
+
+    File : :file:`becke_numerical_grid/grid_becke.irp.f`
+
+    .. code:: fortran
+
+        double precision	:: r_gill	
+
+
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r`
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`grid_points_per_atom`
+
+ 
 .. c:var:: weight_at_r
 
 
@@ -1001,6 +1653,43 @@ Providers
        * :c:data:`final_weight_at_r`
 
  
+.. c:var:: weight_at_r_extra
+
+
+    File : :file:`becke_numerical_grid/extra_grid.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: weight_at_r_extra	(n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)
+
+
+    Weight function at grid points_extra : w_n(r) according to the equation (22)
+    of Becke original paper (JCP, 88, 1988)
+    
+    The "n" discrete variable represents the nucleis which in this array is
+    represented by the last dimension and the points_extra are labelled by the
+    other dimensions.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`grid_points_extra_per_atom`
+       * :c:data:`n_points_extra_radial_grid`
+       * :c:data:`nucl_coord_transp`
+       * :c:data:`nucl_dist_inv`
+       * :c:data:`nucl_num`
+       * :c:data:`slater_bragg_type_inter_distance_ua`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+
+ 
 .. c:var:: weights_angular_points
 
 
@@ -1032,6 +1721,37 @@ Providers
        * :c:data:`grid_points_per_atom`
 
  
+.. c:var:: weights_angular_points_extra
+
+
+    File : :file:`becke_numerical_grid/angular_extra_grid.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: angular_quadrature_points_extra	(n_points_extra_integration_angular,3)
+        double precision, allocatable	:: weights_angular_points_extra	(n_points_extra_integration_angular)
+
+
+    weights and grid points_extra for the integration on the angular variables on
+    the unit sphere centered on (0,0,0)
+    According to the LEBEDEV scheme
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_points_extra_radial_grid`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`final_weight_at_r_extra`
+       * :c:data:`grid_points_extra_per_atom`
+
+ 
  
 Subroutines / functions 
 ----------------------- 

docs/source/modules/cipsi.rst

@@ -21,7 +21,7 @@ The :c:func:`run_cipsi` subroutine iteratively:
 * If :option:`determinants s2_eig` is |true|, it adds all the necessary
   determinants to allow the eigenstates of |H| to be eigenstates of |S^2|
 * Diagonalizes |H| in the enlarged internal space
-* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017.2`
+* Computes the |PT2| contribution to the energy stochastically :cite:`Garniron_2017b`
   or deterministically, depending on :option:`perturbation do_pt2`
 * Extrapolates the variational energy by fitting
   :math:`E=E_\text{FCI} - \alpha\, E_\text{PT2}`

docs/source/programmers_guide/plugins_tuto_I.rst

@@ -0,0 +1 @@
+.. include:: ../../../plugins/local/tuto_plugins/tuto_I/tuto_I.rst

docs/source/programmers_guide/plugins_tuto_intro.rst

@@ -0,0 +1 @@
+.. include:: ../../../plugins/README.rst

docs/source/references.bib

@@ -0,0 +1,847 @@
+
+@article{Ammar_2023,
+	author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
+	title = {{Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor}},
+	journal = {J. Chem. Phys.},
+	volume = {159},
+	number = {11},
+	year = {2023},
+	month = sep,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/5.0163831}
+}
+
+@article{Ammar_2023.2,
+	author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
+	title = {{Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {19},
+	number = {15},
+	pages = {4883--4896},
+	year = {2023},
+	month = aug,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.3c00257}
+}
+
+@article{Damour_2023,
+	author = {Damour, Yann and Quintero-Monsebaiz, Ra{\'{u}}l and Caffarel, Michel and Jacquemin, Denis and Kossoski, F{\'{a}}bris and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
+	title = {{Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {19},
+	number = {1},
+	pages = {221--234},
+	year = {2023},
+	month = jan,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.2c01111}
+}
+
+@article{Ammar_2022,
+	author = {Ammar, Abdallah and Scemama, Anthony and Giner, Emmanuel},
+	title = {{Extension of selected configuration interaction for transcorrelated methods}},
+	journal = {J. Chem. Phys.},
+	volume = {157},
+	number = {13},
+	year = {2022},
+	month = oct,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/5.0115524}
+}
+
+@article{Ammar_2022.2,
+	author = {Ammar, Abdallah and Giner, Emmanuel and Scemama, Anthony},
+	title = {{Optimization of Large Determinant Expansions in Quantum Monte Carlo}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {18},
+	number = {9},
+	pages = {5325--5336},
+	year = {2022},
+	month = sep,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.2c00556}
+}
+
+@article{Monino_2022,
+	author = {Monino, Enzo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
+	title = {{Reference Energies for Cyclobutadiene: Automerization and Excited States}},
+	journal = {J. Phys. Chem. A},
+	volume = {126},
+	number = {28},
+	pages = {4664--4679},
+	year = {2022},
+	month = jul,
+	issn = {1089-5639},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jpca.2c02480}
+}
+
+@article{Cuzzocrea_2022,
+	author = {Cuzzocrea, Alice and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
+	title = {{Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {18},
+	number = {2},
+	pages = {1089--1095},
+	year = {2022},
+	month = feb,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.1c01162}
+}
+
+@article{Damour_2021,
+	author = {Damour, Yann and V{\'{e}}ril, Micka{\"{e}}l and Kossoski, F{\'{a}}bris and Caffarel, Michel and Jacquemin, Denis and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois},
+	title = {{Accurate full configuration interaction correlation energy estimates for five- and six-membered rings}},
+	journal = {J. Chem. Phys.},
+	volume = {155},
+	number = {13},
+	year = {2021},
+	month = oct,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/5.0065314}
+}
+
+@article{Veril_2021,
+	author = {V{\'{e}}ril, Micka{\"{e}}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c{c}}ois},
+	title = {{QUESTDB: A database of highly accurate excitation energies for the electronic structure community}},
+	journal = {WIREs Comput. Mol. Sci.},
+	volume = {11},
+	number = {5},
+	pages = {e1517},
+	year = {2021},
+	month = sep,
+	issn = {1759-0876},
+	publisher = {John Wiley {\&} Sons, Ltd},
+	doi = {10.1002/wcms.1517}
+}
+
+@article{Kossoski_2021,
+	author = {Kossoski, F{\'{a}}bris and Marie, Antoine and Scemama, Anthony and Caffarel, Michel and Loos, Pierre-Fran{\c{c}}ois},
+	title = {{Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {17},
+	number = {8},
+	pages = {4756--4768},
+	year = {2021},
+	month = aug,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.1c00348}
+}
+
+@article{Dash_2021,
+	author = {Dash, Monika and Moroni, Saverio and Filippi, Claudia and Scemama, Anthony},
+	title = {{Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {17},
+	number = {6},
+	pages = {3426--3434},
+	year = {2021},
+	month = jun,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.1c00212}
+}
+
+@article{Loos_2020,
+	author = {Loos, Pierre-Fran{\c{c}}ois and Lipparini, Filippo and Boggio-Pasqua, Martial and Scemama, Anthony and Jacquemin, Denis},
+	title = {{A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {16},
+	number = {3},
+	pages = {1711--1741},
+	year = {2020},
+	month = mar,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.9b01216}
+}
+
+@article{Loos_2020.2,
+	author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},
+	title = {{Density-Based Basis-Set Incompleteness Correction for GW Methods}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {16},
+	number = {2},
+	pages = {1018--1028},
+	year = {2020},
+	month = feb,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.9b01067}
+}
+
+@article{Loos_2020.3,
+	author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Jacquemin, Denis},
+	title = {{The Quest for Highly Accurate Excitation Energies: A Computational Perspective}},
+	journal = {J. Phys. Chem. Lett.},
+	volume = {11},
+	number = {6},
+	pages = {2374--2383},
+	year = {2020},
+	month = mar,
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jpclett.0c00014}
+}
+
+@article{Giner_2020,
+	author = {Giner, Emmanuel and Scemama, Anthony and Loos, Pierre-Fran{\c{c}}ois and Toulouse, Julien},
+	title = {{A basis-set error correction based on density-functional theory for strongly correlated molecular systems}},
+	journal = {J. Chem. Phys.},
+	volume = {152},
+	number = {17},
+	year = {2020},
+	month = may,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/5.0002892}
+}
+
+@article{Loos_2020.4,
+	author = {Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
+	title = {{Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {16},
+	number = {6},
+	pages = {3720--3736},
+	year = {2020},
+	month = jun,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.0c00227}
+}
+
+@article{Benali_2020,
+	author = {Benali, Anouar and Gasperich, Kevin and Jordan, Kenneth D. and Applencourt, Thomas and Luo, Ye and Bennett, M. Chandler and Krogel, Jaron T. and Shulenburger, Luke and Kent, Paul R. C. and Loos, Pierre-Fran{\c{c}}ois and Scemama, Anthony and Caffarel, Michel},
+	title = {{Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids{\textemdash}A case study in diamond}},
+	journal = {J. Chem. Phys.},
+	volume = {153},
+	number = {18},
+	year = {2020},
+	month = nov,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/5.0021036}
+}
+
+@article{Scemama_2020,
+	author = {Scemama, Anthony and Giner, Emmanuel and Benali, Anouar and Loos, Pierre-Fran{\c{c}}ois},
+	title = {{Taming the fixed-node error in diffusion Monte Carlo via range separation}},
+	journal = {J. Chem. Phys.},
+	volume = {153},
+	number = {17},
+	year = {2020},
+	month = nov,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/5.0026324}
+}
+
+@article{Loos_2020.5,
+	author = {Loos, Pierre-Fran{\c{c}}ois and Damour, Yann and Scemama, Anthony},
+	title = {{The performance of CIPSI on the ground state electronic energy of benzene}},
+	journal = {J. Chem. Phys.},
+	volume = {153},
+	number = {17},
+	year = {2020},
+	month = nov,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/5.0027617}
+}
+
+@article{Loos_2019,
+	author = {Loos, Pierre-Fran{\c{c}}ois and Pradines, Barth{\'{e}}l{\'{e}}my and Scemama, Anthony and Toulouse, Julien and Giner, Emmanuel},
+	title = {{A Density-Based Basis-Set Correction for Wave Function Theory}},
+	journal = {J. Phys. Chem. Lett.},
+	volume = {10},
+	number = {11},
+	pages = {2931--2937},
+	year = {2019},
+	month = jun,
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jpclett.9b01176}
+}
+
+@article{Dash_2019,
+	author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
+	title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
+	journal = {J. Chem. Theory Comput.},
+	volume = {15},
+	number = {9},
+	pages = {4896--4906},
+	year = {2019},
+	month = sep,
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.9b00476}
+}
+
+@article{Burton2019May,
+        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
+        title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
+        journal = {arXiv},
+        year = {2019},
+        month = {May},
+        eprint = {1905.02626},
+        url = {https://arxiv.org/abs/1905.02626}
+}
+
+
+@article{Giner_2019,
+	author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois},
+	title = {{Chemically accurate excitation energies with small basis sets}},
+	journal = {J. Chem. Phys.},
+	volume = {151},
+	number = {14},
+	year = {2019},
+	month = oct,
+	issn = {0021-9606},
+	publisher = {AIP Publishing},
+	doi = {10.1063/1.5122976}
+}
+
+
+
+@article{Garniron_2019,
+        doi = {10.1021/acs.jctc.9b00176},
+        url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
+        year = 2019,
+        month = {may},
+        publisher = {American Chemical Society ({ACS})},
+        author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Ferte and Julien Paquier and Bartélémy Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gregoire David and Jean-Paul Malrieu and Mickael Veril and Michel Caffarel and Pierre-Francois Loos and Emmanuel Giner and Anthony Scemama},
+        title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
+        journal = {Journal of Chemical Theory and Computation}
+}
+
+@article{Scemama_2019,
+        doi = {10.1016/j.rechem.2019.100002},
+        url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
+        year = 2019,
+        month = {may},
+        publisher = {Elsevier {BV}},
+        pages = {100002},
+        author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
+        title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
+        journal = {Results in Chemistry}
+}
+
+
+@article{Applencourt2018Dec,
+	author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
+	title = {{Spin adaptation with determinant-based selected configuration interaction}},
+	journal = {arXiv},
+	year = {2018},
+	month = {Dec},
+	eprint = {1812.06902},
+	url = {https://arxiv.org/abs/1812.06902}
+}
+
+@article{Loos2019Mar,
+        author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
+        title = {{Reference Energies for Double Excitations}},
+        journal = {J. Chem. Theory Comput.},
+        volume = {15},
+        number = {3},
+        pages = {1939--1956},
+        year = {2019},
+        month = {Mar},
+        issn = {1549-9618},
+        publisher = {American Chemical Society},
+        doi = {10.1021/acs.jctc.8b01205}
+}
+
+@article{PinedaFlores2019Feb,
+        author = {Pineda Flores, Sergio and Neuscamman, Eric},
+        title = {{Excited State Specific Multi-Slater Jastrow Wave Functions}},
+        journal = {J. Phys. Chem. A},
+        volume = {123},
+        number = {8},
+        pages = {1487--1497},
+        year = {2019},
+        month = {Feb},
+        issn = {1089-5639},
+        publisher = {American Chemical Society},
+        doi = {10.1021/acs.jpca.8b10671}
+}
+
+@phdthesis{yann_garniron_2019_2558127,
+  author       = {Yann Garniron},
+  title        = {{Development and parallel implementation of 
+                   selected configuration interaction methods}},
+  school       = {Université de Toulouse},
+  year         = 2019,
+  month        = feb,
+  doi          = {10.5281/zenodo.2558127},
+  url          = {https://doi.org/10.5281/zenodo.2558127}
+}
+
+@article{Giner_2018,
+    doi = {10.1063/1.5052714},
+    url = {https://doi.org/10.1063%2F1.5052714},
+    year = 2018,
+    month = {nov},
+    publisher = {{AIP} Publishing},
+    volume = {149},
+    number = {19},
+    pages = {194301},
+    author = {Emmanuel Giner and Barth{\'{e}}lemy Pradines and Anthony Fert{\'{e}} and Roland Assaraf and Andreas Savin and Julien Toulouse},
+    title = {Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach},
+    journal = {The Journal of Chemical Physics}
+}
+
+
+@article{Giner2018Oct,
+	author = {Giner, Emmanuel and Tew, David and Garniron, Yann and Alavi, Ali},
+	title = {{Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes.}},
+	journal = {J. Chem. Theory Comput.},
+	year = {2018},
+	month = {Oct},
+	issn = {1549-9618},
+	publisher = {American Chemical Society},
+	doi = {10.1021/acs.jctc.8b00591}
+}
+
+@article{Loos_2018,
+	doi = {10.1021/acs.jctc.8b00406},
+	url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
+	year = 2018,
+	month = {jul},
+	publisher = {American Chemical Society ({ACS})},
+	volume = {14},
+	number = {8},
+	pages = {4360--4379},
+	author = {Pierre-Fran{\c{c}}ois Loos and Anthony Scemama and Aymeric Blondel and Yann Garniron and Michel Caffarel and Denis Jacquemin},
+	title = {A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks},
+	journal = {Journal of Chemical Theory and Computation}
+}
+@article{Scemama_2018,
+	doi = {10.1021/acs.jctc.7b01250},
+	url = {https://doi.org/10.1021%2Facs.jctc.7b01250},
+	year = 2018,
+	month = {jan},
+	publisher = {American Chemical Society ({ACS})},
+	volume = {14},
+	number = {3},
+	pages = {1395--1402},
+	author = {Anthony Scemama and Yann Garniron and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
+	title = {Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS}},
+	journal = {Journal of Chemical Theory and Computation}
+}
+@article{Scemama_2018.2,
+	doi = {10.1063/1.5041327},
+	url = {https://doi.org/10.1063%2F1.5041327},
+	year = 2018,
+	month = {jul},
+	publisher = {{AIP} Publishing},
+	volume = {149},
+	number = {3},
+	pages = {034108},
+	author = {Anthony Scemama and Anouar Benali and Denis Jacquemin and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
+	title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
+	journal = {The Journal of Chemical Physics}
+}
+@article{Dash_2018,
+	doi = {10.1021/acs.jctc.8b00393},
+	url = {https://doi.org/10.1021%2Facs.jctc.8b00393},
+	year = 2018,
+	month = {jun},
+	publisher = {American Chemical Society ({ACS})},
+	volume = {14},
+	number = {8},
+	pages = {4176--4182},
+	author = {Monika Dash and Saverio Moroni and Anthony Scemama and Claudia Filippi},
+	title = {Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo},
+	journal = {Journal of Chemical Theory and Computation}
+}
+@article{Garniron_2018,
+	doi = {10.1063/1.5044503},
+	url = {https://doi.org/10.1063%2F1.5044503},
+	year = 2018,
+	month = {aug},
+	publisher = {{AIP} Publishing},
+	volume = {149},
+	number = {6},
+	pages = {064103},
+	author = {Yann Garniron and Anthony Scemama and Emmanuel Giner and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos},
+	title = {Selected configuration interaction dressed by perturbation},
+	journal = {The Journal of Chemical Physics}
+}
+@article{Giner_2017,
+	doi = {10.1063/1.4984616},
+	url = {https://doi.org/10.1063%2F1.4984616},
+	year = 2017,
+	month = {jun},
+	publisher = {{AIP} Publishing},
+	volume = {146},
+	number = {22},
+	pages = {224108},
+	author = {Emmanuel Giner and Celestino Angeli and Yann Garniron and Anthony Scemama and Jean-Paul Malrieu},
+	title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
+	journal = {The Journal of Chemical Physics}
+}
+@article{Garniron_2017,
+	doi = {10.1063/1.4980034},
+	url = {https://doi.org/10.1063%2F1.4980034},
+	year = 2017,
+	month = {apr},
+	publisher = {{AIP} Publishing},
+	volume = {146},
+	number = {15},
+	pages = {154107},
+	author = {Yann Garniron and Emmanuel Giner and Jean-Paul Malrieu and Anthony Scemama},
+	title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
+	journal = {The Journal of Chemical Physics}
+}
+@article{Garniron_2017.2,
+	doi = {10.1063/1.4992127},
+	url = {https://doi.org/10.1063%2F1.4992127},
+	year = 2017,
+	month = {jul},
+	publisher = {{AIP} Publishing},
+	volume = {147},
+	number = {3},
+	pages = {034101},
+	author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
+	title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
+	journal = {The Journal of Chemical Physics}
+}
+@article{Giner_2017.2,
+	doi = {10.1016/j.comptc.2017.03.001},
+	url = {https://doi.org/10.1016%2Fj.comptc.2017.03.001},
+	year = 2017,
+	month = {sep},
+	publisher = {Elsevier {BV}},
+	volume = {1116},
+	pages = {134--140},
+	author = {E. Giner and C. Angeli and A. Scemama and J.-P. Malrieu},
+	title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
+	journal = {Computational and Theoretical Chemistry}
+}
+
+@article{Giner_2017.3,
+        author = {Giner, Emmanuel and Tenti, Lorenzo and Angeli, Celestino and Ferré, Nicolas},
+        title = {Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory},
+        journal = {Journal of Chemical Theory and Computation},
+        volume = {13},
+        number = {2},
+        pages = {475-487},
+        year = {2017},
+        doi = {10.1021/acs.jctc.6b00827},
+        note ={PMID: 28094936},
+        URL = {https://doi.org/10.1021/acs.jctc.6b00827},
+        eprint = {https://doi.org/10.1021/acs.jctc.6b00827}
+}
+
+@article{Giner2016Mar,
+	author = {Giner, Emmanuel and Angeli, Celestino},
+	title = {{Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal}},
+	journal = {J. Chem. Phys.},
+	volume = {144},
+	number = {10},
+	pages = {104104},
+	year = {2016},
+	month = {Mar},
+	issn = {0021-9606},
+	publisher = {American Institute of Physics},
+	doi = {10.1063/1.4943187}
+}
+@article{Giner_2016,
+	doi = {10.1063/1.4940781},
+	url = {https://doi.org/10.1063%2F1.4940781},
+	year = 2016,
+	month = {feb},
+	publisher = {{AIP} Publishing},
+	volume = {144},
+	number = {6},
+	pages = {064101},
+	author = {E. Giner and G. David and A. Scemama and J. P. Malrieu},
+	title = {A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism},
+	journal = {The Journal of Chemical Physics}
+}
+
+@article{Caffarel_2016,
+	doi = {10.1063/1.4947093},
+	url = {https://doi.org/10.1063%2F1.4947093},
+	year = 2016,
+	month = {apr},
+	publisher = {{AIP} Publishing},
+	volume = {144},
+	number = {15},
+	pages = {151103},
+	author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
+	title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
+	journal = {The Journal of Chemical Physics}
+}
+@incollection{Caffarel_2016.2,
+	doi = {10.1021/bk-2016-1234.ch002},
+	url = {https://doi.org/10.1021%2Fbk-2016-1234.ch002},
+	year = 2016,
+	month = {jan},
+	publisher = {American Chemical Society},
+	pages = {15--46},
+	author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
+	title = {Using CIPSI Nodes in Diffusion Monte Carlo},
+	booktitle = {{ACS} Symposium Series}
+}
+@article{Giner_2015,
+	doi = {10.1063/1.4905528},
+	url = {https://doi.org/10.1063%2F1.4905528},
+	year = 2015,
+	month = {jan},
+	publisher = {{AIP} Publishing},
+	volume = {142},
+	number = {4},
+	pages = {044115},
+	author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
+	title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
+	journal = {The Journal of Chemical Physics}
+}
+
+@article{Giner2015Sep,
+	author = {Giner, Emmanuel and Angeli, Celestino},
+	title = {{Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2{-} molecules: Some insights from wave function theory}},
+	journal = {J. Chem. Phys.},
+	volume = {143},
+	number = {12},
+	pages = {124305},
+	year = {2015},
+	month = {Sep},
+	issn = {0021-9606},
+	publisher = {American Institute of Physics},
+	doi = {10.1063/1.4931639}
+}
+
+@article{Scemama_2014,
+	doi = {10.1063/1.4903985},
+	url = {https://doi.org/10.1063%2F1.4903985},
+	year = 2014,
+	month = {dec},
+	publisher = {{AIP} Publishing},
+	volume = {141},
+	number = {24},
+	pages = {244110},
+	author = {A. Scemama and T. Applencourt and E. Giner and M. Caffarel},
+	title = {Accurate nonrelativistic ground-state energies of 3d transition metal atoms},
+	journal = {The Journal of Chemical Physics}
+}
+@article{Caffarel_2014,
+	doi = {10.1021/ct5004252},
+	url = {https://doi.org/10.1021%2Fct5004252},
+	year = 2014,
+	month = {nov},
+	publisher = {American Chemical Society ({ACS})},
+	volume = {10},
+	number = {12},
+	pages = {5286--5296},
+	author = {Michel Caffarel and Emmanuel Giner and Anthony Scemama and Alejandro Ram{\'{\i}}rez-Sol{\'{\i}}s},
+	title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree-Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule},
+	journal = {Journal of Chemical Theory and Computation}
+}
+@article{Giner_2013,
+	doi = {10.1139/cjc-2013-0017},
+	url = {https://doi.org/10.1139%2Fcjc-2013-0017},
+	year = 2013,
+	month = {sep},
+	publisher = {Canadian Science Publishing},
+	volume = {91},
+	number = {9},
+	pages = {879--885},
+	author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
+	title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
+	journal = {Canadian Journal of Chemistry}
+}
+
+@article{Scemama2013Nov,
+        author = {Scemama, Anthony and Giner, Emmanuel},
+        title = {{An efficient implementation of Slater-Condon rules}},
+        journal = {arXiv},
+        year = {2013},
+        month = {Nov},
+        eprint = {1311.6244},
+        url = {https://arxiv.org/abs/1311.6244}
+}
+
+
+
+@article{Bytautas_2009,
+        doi = {10.1016/j.chemphys.2008.11.021},
+        url = {https://doi.org/10.1016%2Fj.chemphys.2008.11.021},
+        year = 2009,
+        month = {feb},
+        publisher = {Elsevier {BV}},
+        volume = {356},
+        number = {1-3},
+        pages = {64--75},
+        author = {Laimutis Bytautas and Klaus Ruedenberg},
+        title = {A priori identification of configurational deadwood},
+        journal = {Chemical Physics}
+}
+
+@article{Anderson_2018,
+        doi = {10.1016/j.comptc.2018.08.017},
+        url = {https://doi.org/10.1016%2Fj.comptc.2018.08.017},
+        year = 2018,
+        month = {oct},
+        publisher = {Elsevier {BV}},
+        volume = {1142},
+        pages = {66--77},
+        author = {James S.M. Anderson and Farnaz Heidar-Zadeh and Paul W. Ayers},
+        title = {Breaking the curse of dimension for the electronic Schrodinger equation with functional analysis},
+        journal = {Computational and Theoretical Chemistry}
+}
+
+@article{Bender_1969,
+        doi = {10.1103/physrev.183.23},
+        url = {http://dx.doi.org/10.1103/PhysRev.183.23},
+        year = 1969,
+        month = {jul},
+        publisher = {American Physical Society ({APS})},
+        volume = {183},
+        number = {1},
+        pages = {23--30},
+        author = {Charles F. Bender and Ernest R. Davidson},
+        title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
+        journal = {Phys. Rev.}
+}
+
+@article{Whitten_1969,
+        doi = {10.1063/1.1671985},
+        url = {https://doi.org/10.1063%2F1.1671985},
+        year = 1969,
+        month = {dec},
+        publisher = {{AIP} Publishing},
+        volume = {51},
+        number = {12},
+        pages = {5584--5596},
+        author = {J. L. Whitten and Melvyn Hackmeyer},
+        title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The {CI} Formulation and Studies of Formaldehyde},
+        journal = {The Journal of Chemical Physics}
+}
+
+@article{Huron_1973,
+        doi = {10.1063/1.1679199},
+        url = {https://doi.org/10.1063%2F1.1679199},
+        year = 1973,
+        month = {jun},
+        publisher = {{AIP} Publishing},
+        volume = {58},
+        number = {12},
+        pages = {5745--5759},
+        author = {B. Huron and J. P. Malrieu and P. Rancurel},
+        title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth-order wavefunctions},
+        journal = {The Journal of Chemical Physics}
+}
+
+@article{Knowles_1984,
+  author="Peter J. Knowles and Nicholas C Handy",
+  year=1984,
+  journal={Chem. Phys. Letters},
+  volume=111,
+  pages="315--321",
+  title="A New Determinant-based Full Configuration Interaction Method"
+}
+
+
+@article{Sharma_2017,
+        doi = {10.1021/acs.jctc.6b01028},
+        url = {https://doi.org/10.1021%2Facs.jctc.6b01028},
+        year = 2017,
+        month = {mar},
+        publisher = {American Chemical Society ({ACS})},
+        volume = {13},
+        number = {4},
+        pages = {1595--1604},
+        author = {Sandeep Sharma and Adam A. Holmes and Guillaume Jeanmairet and Ali Alavi and C. J. Umrigar},
+        title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
+        journal = {Journal of Chemical Theory and Computation}
+}
+
+@article{Holmes_2016,
+        doi = {10.1021/acs.jctc.6b00407},
+        url = {https://doi.org/10.1021%2Facs.jctc.6b00407},
+        year = 2016,
+        month = {aug},
+        publisher = {American Chemical Society ({ACS})},
+        volume = {12},
+        number = {8},
+        pages = {3674--3680},
+        author = {Adam A. Holmes and Norm M. Tubman and C. J. Umrigar},
+        title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
+        journal = {Journal of Chemical Theory and Computation}
+}
+@article{Evangelisti_1983,
+        doi = {10.1016/0301-0104(83)85011-3},
+        url = {https://doi.org/10.1016%2F0301-0104%2883%2985011-3},
+        year = 1983,
+        month = {feb},
+        publisher = {Elsevier {BV}},
+        volume = {75},
+        number = {1},
+        pages = {91--102},
+        author = {Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu},
+        title = {Convergence of an improved {CIPSI} algorithm},
+        journal = {Chemical Physics}
+}
+@article{Booth_2009,
+        doi = {10.1063/1.3193710},
+        url = {https://doi.org/10.1063%2F1.3193710},
+        year = 2009,
+        publisher = {{AIP} Publishing},
+        volume = {131},
+        number = {5},
+        pages = {054106},
+        author = {George H. Booth and Alex J. W. Thom and Ali Alavi},
+        title = {Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space},
+        journal = {The Journal of Chemical Physics}
+}
+@article{Booth_2010,
+        doi = {10.1063/1.3407895},
+        url = {https://doi.org/10.1063%2F1.3407895},
+        year = 2010,
+        month = {may},
+        publisher = {{AIP} Publishing},
+        volume = {132},
+        number = {17},
+        pages = {174104},
+        author = {George H. Booth and Ali Alavi},
+        title = {Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials},
+        journal = {The Journal of Chemical Physics}
+}
+@article{Cleland_2010,
+        doi = {10.1063/1.3302277},
+        url = {https://doi.org/10.1063%2F1.3302277},
+        year = 2010,
+        month = {jan},
+        publisher = {{AIP} Publishing},
+        volume = {132},
+        number = {4},
+        pages = {041103},
+        author = {Deidre Cleland and George H. Booth and Ali Alavi},
+        title = {Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo},
+        journal = {The Journal of Chemical Physics}
+}
+
+@article{Garniron_2017b,
+        doi = {10.1063/1.4992127},
+        url = {https://doi.org/10.1063%2F1.4992127},
+        year = 2017,
+        month = {jul},
+        publisher = {{AIP} Publishing},
+        volume = {147},
+        number = {3},
+        pages = {034101},
+        author = {Yann Garniron and Anthony Scemama and Pierre-Fran{\c{c}}ois Loos and Michel Caffarel},
+        title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
+        journal = {The Journal of Chemical Physics}
+}
+
+
+

etc/paths.rc

@@ -28,6 +28,15 @@ function qp_prepend_export () {
   fi
 }
 
+function qp_append_export () {
+  eval "value_1="\${$1}""
+  if [[ -z $value_1 ]] ; then
+      echo "${2}:"
+  else
+      echo "${value_1}:${2}"
+  fi
+}
+
 export PYTHONPATH=$(qp_prepend_export "PYTHONPATH" "${QP_EZFIO}/Python":"${QP_PYTHON}")
 
 export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROOT}"/ocaml)

etc/qp.rc

@@ -120,7 +120,9 @@ function qp()
       if [[ $? -eq 0 ]] ; then
         COMMAND='qp_$@'
         eval "$COMMAND" "${EZFIO_FILE}"
+        result=$?
         unset COMMAND
+        return $result
       else
          _qp_usage
       fi

ocaml/Angmom.ml

@@ -26,8 +26,7 @@ let of_string = function
   | "J" | "j" -> J
   | "K" | "k" -> K
   | "L" | "l" -> L
-  | x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L,
-not "^x^"."))
+  | x -> raise (Failure ("Angmom should be S|P|D|F|G|H|I|J|K|L, not "^x^"."))
 
 let of_char = function
   | 'S' | 's' -> S

ocaml/Atom.ml

@@ -22,10 +22,15 @@ let of_string ~units s =
     }
   | [ name; x; y; z ] ->
     let e = Element.of_string name in
+    begin
+      try
       { element = e ;
         charge  = Element.to_charge e;
         coord   = Point3d.of_string ~units (String.concat " " [x; y; z])
       }
+      with
+      | err -> (Printf.eprintf "name = \"%s\"\nxyz = (%s,%s,%s)\n%!" name x y z ; raise err)
+    end
   | _ -> raise (AtomError s)
 
 

ocaml/Basis.ml

@@ -17,7 +17,7 @@ let read in_channel at_number =
 (** Find an element in the basis set file *)
 let find in_channel element =
   seek_in in_channel 0;
-  let element_read = ref Element.X in
+  let element_read = ref Element.Og in
   while !element_read <> element
   do
     let buffer = input_line in_channel in

ocaml/Element.ml

@@ -20,7 +20,7 @@ type t = X
 
 let of_string x =
   match (String.capitalize_ascii (String.lowercase_ascii x)) with
-|  "X"   |   "Dummy"        ->  X
+|  "X"   |   "Ghost"        ->  X
 |  "H"   |   "Hydrogen"     ->  H
 |  "He"  |   "Helium"       ->  He
 |  "Li"  |   "Lithium"      ->  Li
@@ -265,7 +265,7 @@ let to_string = function
 
 
 let to_long_string = function
-| X   -> "Dummy"
+| X   -> "Ghost"
 | H   -> "Hydrogen"
 | He  -> "Helium"
 | Li  -> "Lithium"

ocaml/Input_determinants_by_hand.ml

@@ -13,6 +13,7 @@ module Determinants_by_hand : sig
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
       state_average_weight   : Positive_float.t array;
+      mo_label               : MO_label.t;
     } [@@deriving sexp]
   val read : ?full:bool -> unit -> t option
   val write : ?force:bool -> t -> unit
@@ -34,11 +35,21 @@ end = struct
       psi_coef               : Det_coef.t array;
       psi_det                : Determinant.t array;
       state_average_weight   : Positive_float.t array;
+      mo_label               : MO_label.t;
     } [@@deriving sexp]
   ;;
 
   let get_default = Qpackage.get_ezfio_default "determinants";;
 
+  let read_mo_label () =
+    if not (Ezfio.has_determinants_mo_label ()) then
+      if Ezfio.has_mo_basis_mo_label () then (
+        let label = Ezfio.get_mo_basis_mo_label () in
+        Ezfio.set_determinants_mo_label label) ;
+    Ezfio.get_determinants_mo_label ()
+    |> MO_label.of_string
+  ;;
+
   let read_n_int () =
     if not (Ezfio.has_determinants_n_int()) then
        Ezfio.get_mo_basis_mo_num ()
@@ -290,6 +301,10 @@ end = struct
     Ezfio.set_determinants_psi_det_qp_edit r
   ;;
 
+  let write_mo_label a =
+    MO_label.to_string a
+    |> Ezfio.set_determinants_mo_label
+
 
   let read ?(full=true) () =
 
@@ -311,6 +326,7 @@ end = struct
           psi_det                = read_psi_det ~read_only  ()  ;
           n_states               = read_n_states ()             ;
           state_average_weight   = read_state_average_weight () ;
+          mo_label               = read_mo_label () ;
         }
       with _ -> None
     else
@@ -328,6 +344,7 @@ end = struct
       psi_det              ;
       n_states             ;
       state_average_weight ;
+      mo_label             ;
     } =
      write_n_int n_int ;
      write_bit_kind bit_kind;
@@ -340,7 +357,9 @@ end = struct
           write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
           write_psi_det ~n_int:n_int ~n_det:n_det psi_det
         end;
-     write_state_average_weight state_average_weight
+     write_state_average_weight state_average_weight ;
+     write_mo_label mo_label ;
+     ()
   ;;
 
 
@@ -545,6 +564,8 @@ psi_det                = %s
     let bitkind =
       Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind
       |> Bit_kind.to_int)
+    and mo_label =
+      Printf.sprintf "(mo_label %s)" (MO_label.to_string @@ read_mo_label ())
     and n_int =
       Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
     and n_states =
@@ -553,7 +574,7 @@ psi_det                = %s
       Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
     in
     let s =
-       String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
+       String.concat "" [ header ; mo_label ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
     in
 
 

ocaml/Molecule.ml

@@ -142,13 +142,21 @@ let of_xyz_string
   result
 
 
+let regexp_r = Str.regexp {|
|}
+let regexp_t = Str.regexp {|	|}
+
 
 let of_xyz_file
     ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
     ?(units=Units.Angstrom)
     filename =
   let lines =
-    match Io_ext.input_lines filename with
+    Io_ext.input_lines filename
+    |> List.map (fun s -> Str.global_replace regexp_r "" s)
+    |> List.map (fun s -> Str.global_replace regexp_t " " s)
+  in
+  let lines =
+    match lines with
     | natoms :: title :: rest ->
           let natoms = 
             try
@@ -173,6 +181,8 @@ let of_zmt_file
     ?(units=Units.Angstrom)
     filename =
   Io_ext.read_all filename
+  |> Str.global_replace regexp_r ""
+  |> Str.global_replace regexp_t " "
   |> Zmatrix.of_string
   |> Zmatrix.to_xyz_string
   |> of_xyz_string ~charge ~multiplicity ~units

ocaml/Point3d.ml

@@ -24,7 +24,9 @@ let of_string ~units s =
   let l = s
           |> String_ext.split ~on:' '
           |> List.filter (fun x -> x <> "")
-          |> list_map float_of_string
+          |> list_map (fun x ->
+                 try float_of_string x with
+                 | Failure msg -> (Printf.eprintf "Bad string: \"%s\"\n%!" x ; failwith msg) )
           |> Array.of_list
   in
   { x = l.(0) *. f ;

ocaml/Zmatrix.ml

@@ -58,17 +58,32 @@ let int_of_atom_id : atom_id -> int = fun x -> x
 let float_of_distance : float StringMap.t -> distance -> float =
   fun map -> function
   | Value x -> x
-  | Label s -> StringMap.find s map
+  | Label s -> begin
+                 try StringMap.find s map with
+                 | Not_found ->
+                     Printf.sprintf "Zmatrix error: distance %s undefined" s
+                     |> failwith
+               end
 
 let float_of_angle : float StringMap.t -> angle -> float =
   fun map -> function
   | Value x -> x
-  | Label s -> StringMap.find s map
+  | Label s -> begin
+                 try StringMap.find s map with
+                 | Not_found ->
+                     Printf.sprintf "Zmatrix error: angle %s undefined" s
+                     |> failwith
+               end
 
 let float_of_dihedral : float StringMap.t -> dihedral -> float =
   fun map -> function
   | Value x -> x
-  | Label s -> StringMap.find s map
+  | Label s -> begin
+                 try StringMap.find s map with
+                 | Not_found ->
+                     Printf.sprintf "Zmatrix error: dihedral %s undefined" s
+                     |> failwith
+               end
 
 
 type line =

ocaml/qp_create_ezfio.ml

@@ -6,8 +6,8 @@ type element =
 | Element of Element.t
 | Int_elem of (Nucl_number.t * Element.t)
 
-(** Handle dummy atoms placed on bonds *)
-let dummy_centers ~threshold ~molecule ~nuclei =
+(** Handle ghost atoms placed on bonds *)
+let ghost_centers ~threshold ~molecule ~nuclei =
   let d =
     Molecule.distance_matrix molecule
   in
@@ -68,11 +68,11 @@ let run ?o b au c d m p cart xyz_file =
       (Molecule.of_file xyz_file ~charge:(Charge.of_int c)
         ~multiplicity:(Multiplicity.of_int m) )
   in
-  let dummy =
-    dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
+  let ghost =
+    ghost_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
   in
   let nuclei =
-    molecule.Molecule.nuclei @ dummy
+    molecule.Molecule.nuclei @ ghost
   in
 
 
@@ -145,8 +145,6 @@ let run ?o b au c d m p cart xyz_file =
                 | i :: k :: [] -> (Nucl_number.of_int @@ int_of_string i, Element.of_string k)
                 | _ -> failwith "Expected format is int,Element:basis"
               in Int_elem result
-          and basis =
-            String.lowercase_ascii basis
           in
           let key =
              match elem with
@@ -313,7 +311,7 @@ let run ?o b au c d m p cart xyz_file =
         }
       in
       let nuclei =
-        molecule.Molecule.nuclei @ dummy
+        molecule.Molecule.nuclei @ ghost
       in
 
 
@@ -491,11 +489,7 @@ let run ?o b au c d m p cart xyz_file =
         |> List.rev
         |> list_map (fun (x,i) ->
           try
-            let e =
-              match x.Atom.element with
-              | Element.X -> Element.H
-              | e -> e
-            in
+            let e = x.Atom.element in
             let key =
               Int_elem (i,x.Atom.element)
             in
@@ -507,6 +501,12 @@ let run ?o b au c d m p cart xyz_file =
               in
               try
                 Basis.read_element (basis_channel key) i e
+              with _ ->
+                try
+                  if e = Element.X then
+                    Basis.read_element (basis_channel key) i (Element.H)
+                  else
+                    raise Not_found
                 with Not_found ->
                   failwith (Printf.sprintf "Basis not found for atom %d (%s)" (Nucl_number.to_int i)
                   (Element.to_string x.Atom.element) )
@@ -710,9 +710,9 @@ If a file with the same name as the basis set exists, this file will be read.  O
         arg=With_arg "<int>";
         doc="Total charge of the molecule. Default is 0. For negative values, use m instead of -, for ex m1"} ;
 
-      { opt=Optional ; short='d'; long="dummy";
+      { opt=Optional ; short='g'; long="ghost";
         arg=With_arg "<float>";
-        doc="Add dummy atoms. x * (covalent radii of the atoms)."} ;
+        doc="Add ghost atoms. x * (covalent radii of the atoms)."} ;
 
       { opt=Optional ; short='m'; long="multiplicity";
         arg=With_arg "<int>";
@@ -756,8 +756,8 @@ If a file with the same name as the basis set exists, this file will be read.  O
                     int_of_string x )
   in
 
-  let dummy =
-    match Command_line.get "dummy" with
+  let ghost =
+    match Command_line.get "ghost" with
     | None -> 0.
     | Some x -> float_of_string x
   in
@@ -782,7 +782,7 @@ If a file with the same name as the basis set exists, this file will be read.  O
     | x::_ -> x
   in
 
-  run ?o:output basis au charge dummy multiplicity pseudo cart xyz_filename
+  run ?o:output basis au charge ghost multiplicity pseudo cart xyz_filename
   )
   with
 (*  | Failure txt  -> Printf.eprintf "Fatal error: %s\n%!" txt *)

ocaml/qptypes_generator.ml

@@ -154,8 +154,8 @@ let input_ezfio = "
 
 * N_int_number : int
   determinants_n_int
-  1 : 30
-  N_int > 30
+  1 : 128
+  N_int > 128
 
 * Det_number : int
   determinants_n_det

plugins/README.rst

@@ -0,0 +1,131 @@
+==============================
+Tutorial for creating a plugin
+==============================
+
+Introduction: what is a plugin, and what tutorial will be about ?
+=================================================================
+
+The |QP| is split into two kinds of routines/global variables (i.e. *providers*): 
+ 1)  the **core modules** locatedin qp2/src/, which contains all the bulk of a quantum chemistry software (integrals, matrix elements between Slater determinants, linear algebra routines, DFT stuffs etc..)
+ 2) the **plugins** which are external routines/*providers* connected to the qp2/src/ routines/*providers*.
+ 
+More precisely, a **plugin** of the |QP| is a directory where you can create routines, 
+providers and executables that use all the global variables/functions/routines already created 
+in the modules of qp2/src or in other plugins. 
+
+Instead of giving a theoretical lecture on what is a plugin, 
+we will go through a series of examples that allow you to do the following thing: 
+
+1)   print out **one- and two-electron integrals** on the AO/MO basis, creates two providers which manipulate these objects, print out these providers, 
+
+2)  browse the **Slater determinants stored** in the |EZFIO| wave function and compute their matrix elements, 
+
+3) build the **Hamiltonian matrix** and **diagonalize** it either with **Lapack or Davidson**,
+
+4)  print out the **one- and two-electron rdms**, 
+
+5)   obtain the **AOs** and **MOs** on the **DFT grid**, together with the **density**,
+
+How the tutorial will be done
+-----------------------------
+
+This tuto is as follows: 
+
+ 1)  you **READ THIS FILE UNTIL THE END** in order to get the big picture and vocabulary, 
+
+ 2) you go to the directory :file:`qp2/plugins/tuto_plugins/` and you will find detailed tutorials for each of the 5 examples. 
+
+Creating a plugin: the basic
+----------------------------
+
+The first thing to do is to be in the QPSH mode: you execute the qp2/bin/qpsh script that essentially loads all 
+the environement variables and allows for the completion of command lines in bash (that is an AMAZING feature :) 
+
+Then, you need to known **where** you want to create your plugin, and what is the **name** of the plugin. 
+
+.. important::
+
+  The plugins are **NECESSARILY** located in qp2/plugins/, and from there you can create any structures of directories.
+
+
+Ex: If you want to create a plugin named "my_fancy_plugin" in the directory plugins/plugins_test/, 
+this goes with the command 
+
+.. code:: bash
+
+    qp plugins create -n my_fancy_plugin -r plugins_test/
+
+Then, to create the plugin of your dreams, the two questions you need to answer are the following: 
+
+1) What do I **need** to compute what I want, which means what are the **objects** that I need ?
+
+   There are two kind of objects:
+
+   + the *routines/functions*: 
+
+     Ex: Linear algebra routines, integration routines etc ...
+
+   + the global variables which are called the *providers*: 
+
+     Ex: one-electron integrals, Slater determinants, density matrices etc ...
+
+2) **Where do I find** these objects ? 
+
+   The objects (routines/functions/providers) are necessarily created in other *modules/plugins*.  
+
+.. seealso::
+
+   The routine :c:func:`lapack_diagd` (which diagonalises a real hermitian matrix) is located in the file 
+   :file:`qp2/src/utils/linear_algebra.irp.f` 
+   therefore it "belongs" to the module :ref:`module_utils`
+
+   The routine :c:func:`ao_to_mo` (which converts a given matrix A from the AO basis to the MO basis) is located in the file 
+   :file:`qp2/src/mo_one_e_ints/ao_to_mo.irp.f`
+   therefore it "belongs" to the module :ref:`module_mo_one_e_ints`
+
+   The provider :c:data:`ao_one_e_integrals` (which is the integrals of one-body part of H on the AO basis) is located in the file 
+   :file:`qp2/src/ao_one_e_ints/ao_one_e_ints.irp.f` 
+   therefore it belongs to the module :ref:`module_ao_one_e_ints`
+
+   The provider :c:data:`one_e_dm_mo_beta_average` (which is the state average beta density matrix on the MO basis) is located in the file 
+   :file:`qp2/src/determinants/density_matrix.irp.f`
+   therefore it belongs to the module :ref:`module_determinants`
+
+To import all the variables that you need, you just need to write the name of the plugins in the :file:`NEED` file .
+
+To import all the variables/routines of the module :ref:`module_utils`, :ref:`module_determinants` and :ref:`module_mo_one_e_ints`, the  :file:`NEED` file you will need is simply the following:
+
+.. code:: bash
+
+ cat NEED
+
+ utils
+ determinants
+ mo_one_e_ints
+
+
+.. important::
+
+  There are **many** routines/providers in the core modules of QP. 
+
+  Nevertheless, as everything is coded with the |IRPF90|, you can use the following amazing tools: :command:`irpman`
+
+  :command:`irpman` can be used in command line in bash to obtain all the info on a routine or variable ! 
+
+
+Example: execute the following command line : 
+
+.. code:: bash
+
+  irpman ao_one_e_integrals
+
+Then all the information you need on :c:data:`ao_one_e_integrals` will appear on the screen. 
+This includes
+
+ - **where** the provider is created, (*i.e.* the actual file where the provider is designed)
+ - the **type** of the provider (*i.e.* a logical, integer etc ...)
+ - the **dimension** if it is an array, 
+ - what other *providers* are **needed** to build this provider, 
+ - what other *providers* **need** this provider. 
+
+

plugins/local/ao_many_one_e_ints/NEED

@@ -4,3 +4,4 @@ becke_numerical_grid
 mo_one_e_ints
 dft_utils_in_r
 tc_keywords
+hamiltonian

plugins/local/ao_many_one_e_ints/ao_erf_gauss.irp.f

@@ -98,7 +98,7 @@ double precision function phi_j_erf_mu_r_phi(i, j, mu_in, C_center)
    enddo
   enddo
 
-end function phi_j_erf_mu_r_phi
+end
 
 ! ---
 
@@ -201,7 +201,7 @@ subroutine erf_mu_gauss_ij_ao(i, j, mu, C_center, delta, gauss_ints)
    enddo
   enddo
 
-end subroutine erf_mu_gauss_ij_ao
+end
 
 ! ---
 
@@ -266,7 +266,7 @@ subroutine NAI_pol_x_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
     enddo
   enddo
 
-end subroutine NAI_pol_x_mult_erf_ao
+end
 
 ! ---
 
@@ -340,7 +340,7 @@ subroutine NAI_pol_x_mult_erf_ao_v0(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_
 
   deallocate(integral)
 
-end subroutine NAI_pol_x_mult_erf_ao_v0
+end
 
 ! ---
 
@@ -420,7 +420,7 @@ subroutine NAI_pol_x_mult_erf_ao_v(i_ao, j_ao, mu_in, C_center, LD_C, ints, LD_i
 
   deallocate(integral)
 
-end subroutine NAI_pol_x_mult_erf_ao_v
+end
 
 ! ---
 
@@ -479,7 +479,7 @@ double precision function NAI_pol_x_mult_erf_ao_x(i_ao, j_ao, mu_in, C_center)
     enddo
   enddo
 
-end function NAI_pol_x_mult_erf_ao_x
+end
 
 ! ---
 
@@ -538,7 +538,7 @@ double precision function NAI_pol_x_mult_erf_ao_y(i_ao, j_ao, mu_in, C_center)
     enddo
   enddo
 
-end function NAI_pol_x_mult_erf_ao_y
+end
 
 ! ---
 
@@ -597,7 +597,7 @@ double precision function NAI_pol_x_mult_erf_ao_z(i_ao, j_ao, mu_in, C_center)
     enddo
   enddo
 
-end function NAI_pol_x_mult_erf_ao_z
+end
 
 ! ---
 
@@ -667,7 +667,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_x(i_ao, j_ao, beta, B_cen
     enddo
   enddo
 
-end function NAI_pol_x_mult_erf_ao_with1s_x
+end
 
 ! ---
 
@@ -737,7 +737,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_y(i_ao, j_ao, beta, B_cen
     enddo
   enddo
 
-end function NAI_pol_x_mult_erf_ao_with1s_y
+end
 
 ! ---
 
@@ -807,7 +807,7 @@ double precision function NAI_pol_x_mult_erf_ao_with1s_z(i_ao, j_ao, beta, B_cen
     enddo
   enddo
 
-end function NAI_pol_x_mult_erf_ao_with1s_z
+end
 
 ! ---
 
@@ -880,7 +880,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_cen
     enddo
   enddo
 
-end subroutine NAI_pol_x_mult_erf_ao_with1s
+end
 
 ! ---
 
@@ -967,7 +967,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v0(i_ao, j_ao, beta, B_center, LD_B, mu_
 
   deallocate(integral)
 
-end subroutine NAI_pol_x_mult_erf_ao_with1s_v0
+end
 
 ! ---
 
@@ -1057,7 +1057,7 @@ subroutine NAI_pol_x_mult_erf_ao_with1s_v(i_ao, j_ao, beta, B_center, LD_B, mu_i
 
   deallocate(integral)
 
-end subroutine NAI_pol_x_mult_erf_ao_with1s_v
+end
 
 ! ---
 
@@ -1175,7 +1175,7 @@ subroutine NAI_pol_x2_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_ce
     enddo
   enddo
 
-end subroutine NAI_pol_x2_mult_erf_ao_with1s
+end
 
 ! ---
 
@@ -1241,7 +1241,7 @@ subroutine NAI_pol_x2_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
     enddo
   enddo
 
-end subroutine NAI_pol_x2_mult_erf_ao
+end
 
 ! ---
 
@@ -1320,7 +1320,7 @@ subroutine NAI_pol_012_mult_erf_ao_with1s(i_ao, j_ao, beta, B_center, mu_in, C_c
     enddo
   enddo
 
-end subroutine NAI_pol_012_mult_erf_ao_with1s
+end
 
 ! ---
 
@@ -1328,7 +1328,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
 
   BEGIN_DOC
   !
-  ! Computes the following integral :
+  ! Computes the following integrals :
   !
   ! int(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) \frac{\erf(\mu | r - R_C | )}{ | r - R_C | }$.
   !
@@ -1395,7 +1395,7 @@ subroutine NAI_pol_012_mult_erf_ao(i_ao, j_ao, mu_in, C_center, ints)
     enddo
   enddo
 
-end subroutine NAI_pol_012_mult_erf_ao
+end
 
 ! ---
 

plugins/local/ao_many_one_e_ints/ao_gaus_gauss.irp.f

@@ -152,7 +152,7 @@ double precision function overlap_gauss_r12_ao(D_center, delta, i, j)
     enddo
   enddo
 
-end function overlap_gauss_r12_ao
+end
 
 ! --
 
@@ -199,7 +199,7 @@ double precision function overlap_abs_gauss_r12_ao(D_center, delta, i, j)
     enddo
   enddo
 
-end function overlap_gauss_r12_ao
+end
 
 ! --
 
@@ -257,7 +257,7 @@ subroutine overlap_gauss_r12_ao_v(D_center, LD_D, delta, i, j, resv, LD_resv, n_
 
   deallocate(analytical_j)
 
-end subroutine overlap_gauss_r12_ao_v
+end
 
 ! ---
 
@@ -327,7 +327,7 @@ double precision function overlap_gauss_r12_ao_with1s(B_center, beta, D_center,
     enddo
   enddo
 
-end function overlap_gauss_r12_ao_with1s
+end
 
 ! ---
 
@@ -420,7 +420,86 @@ subroutine overlap_gauss_r12_ao_with1s_v(B_center, beta, D_center, LD_D, delta,
 
   deallocate(fact_g, G_center, analytical_j)
 
-end subroutine overlap_gauss_r12_ao_with1s_v
+end
+
+! ---
+
+subroutine overlap_gauss_r12_ao_012(D_center, delta, i, j, ints)
+
+  BEGIN_DOC
+  !
+  ! Computes the following integrals :
+  !
+  ! ints(1) = $\int_{-\infty}^{infty} dr x^0 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
+  !
+  ! ints(2) = $\int_{-\infty}^{infty} dr x^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
+  ! ints(3) = $\int_{-\infty}^{infty} dr y^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
+  ! ints(4) = $\int_{-\infty}^{infty} dr z^1 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
+  !
+  ! ints(5) = $\int_{-\infty}^{infty} dr x^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
+  ! ints(6) = $\int_{-\infty}^{infty} dr y^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
+  ! ints(7) = $\int_{-\infty}^{infty} dr z^2 * \chi_i(r) \chi_j(r) e^{-\delta (r - D_center)^2}
+  !
+  END_DOC
+
+  include 'utils/constants.include.F'
+
+  implicit none
+
+  integer,          intent(in)  :: i, j
+  double precision, intent(in)  :: delta, D_center(3)
+  double precision, intent(out) :: ints(7)
+
+  integer                       :: k, l, m
+  integer                       :: power_A(3), power_B(3), power_A1(3), power_A2(3)
+  double precision              :: A_center(3), B_center(3), alpha, beta, coef1, coef
+  double precision              :: integral0, integral1, integral2
+
+  double precision, external   :: overlap_gauss_r12
+
+  ints = 0.d0
+
+  if(ao_overlap_abs(j,i).lt.1.d-12) then
+    return
+  endif
+
+  power_A(1:3) = ao_power(i,1:3)
+  power_B(1:3) = ao_power(j,1:3)
+
+  A_center(1:3) = nucl_coord(ao_nucl(i),1:3)
+  B_center(1:3) = nucl_coord(ao_nucl(j),1:3)
+
+  do l = 1, ao_prim_num(i)
+    alpha = ao_expo_ordered_transp           (l,i)
+    coef1  = ao_coef_normalized_ordered_transp(l,i)
+
+    do k = 1, ao_prim_num(j)
+      beta = ao_expo_ordered_transp(k,j)
+      coef = coef1 * ao_coef_normalized_ordered_transp(k,j)
+
+      if(dabs(coef) .lt. 1d-12) cycle
+
+      integral0 = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A, power_B, alpha, beta)
+
+      ints(1) += coef * integral0
+
+      do m = 1, 3
+        power_A1     = power_A
+        power_A1(m) += 1
+        integral1    = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A1, power_B, alpha, beta)
+        ints(1+m)   += coef * (integral1 + A_center(m)*integral0)
+
+        power_A2     = power_A
+        power_A2(m) += 2
+        integral2    = overlap_gauss_r12(D_center, delta, A_center, B_center, power_A2, power_B, alpha, beta)
+        ints(4+m)   += coef * (integral2 + A_center(m) * (2.d0*integral1 + A_center(m)*integral0))
+      enddo
+
+    enddo ! k
+  enddo ! l
+
+  return
+end
 
 ! ---
 

plugins/local/ao_many_one_e_ints/grad2_jmu_manu.irp.f

@@ -1,11 +1,11 @@
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
+  ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
   !
   END_DOC
 
@@ -15,29 +15,29 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
   double precision              :: coef, beta, B_center(3)
   double precision              :: tmp
   double precision              :: wall0, wall1
-  double precision              :: int_gauss, dsqpi_3_2, int_j1b
+  double precision              :: int_gauss, dsqpi_3_2, int_env
   double precision              :: factor_ij_1s, beta_ij, center_ij_1s(3), sq_pi_3_2 
   double precision, allocatable :: int_fit_v(:)
   double precision, external    :: overlap_gauss_r12_ao
   double precision, external    :: overlap_gauss_r12_ao_with1s
 
-  print*, ' providing int2_grad1u2_grad2u2_j1b2_test ...'
+  print*, ' providing int2_grad1u2_grad2u2_env2_test ...'
 
   sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
 
-  provide mu_erf final_grid_points_transp j1b_pen List_comb_thr_b3_coef
+  provide mu_erf final_grid_points_transp List_comb_thr_b3_coef
   call wall_time(wall0)
 
-  int2_grad1u2_grad2u2_j1b2_test(:,:,:) = 0.d0
+  int2_grad1u2_grad2u2_env2_test(:,:,:) = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                                                          &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,                                     &
-     !$OMP          coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_j1b,factor_ij_1s,beta_ij,center_ij_1s) &
+ !$OMP          coef_fit, expo_fit, int_fit_v, tmp,int_gauss,int_env,factor_ij_1s,beta_ij,center_ij_1s) &
  !$OMP SHARED  (n_points_final_grid, ao_num, final_grid_points,List_comb_thr_b3_size,                   &
  !$OMP          final_grid_points_transp, ng_fit_jast,                                                  &
  !$OMP          expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,                                             &
  !$OMP          List_comb_thr_b3_coef, List_comb_thr_b3_expo,                                           &
-     !$OMP          List_comb_thr_b3_cent, int2_grad1u2_grad2u2_j1b2_test, ao_abs_comb_b3_j1b,              &
+ !$OMP          List_comb_thr_b3_cent, int2_grad1u2_grad2u2_env2_test, ao_abs_comb_b3_env,              &
  !$OMP          ao_overlap_abs,sq_pi_3_2,thrsh_cycle_tc)
  !$OMP DO SCHEDULE(dynamic)
   do ipoint = 1, n_points_final_grid
@@ -54,13 +54,13 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
         ! i_1s = 1
         ! --- --- ---
 
-        int_j1b = ao_abs_comb_b3_j1b(1,j,i)
+        int_env = ao_abs_comb_b3_env(1,j,i)
         do i_fit = 1, ng_fit_jast
           expo_fit = expo_gauss_1_erf_x_2(i_fit)
           coef_fit = -0.25d0 *  coef_gauss_1_erf_x_2(i_fit)
-!          if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
+!          if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
           int_gauss = overlap_gauss_r12_ao(r, expo_fit, i, j)
-          int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss 
+          int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss 
         enddo
 
         ! --- --- ---
@@ -71,7 +71,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
 
           coef        = List_comb_thr_b3_coef  (i_1s,j,i)
           beta        = List_comb_thr_b3_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
+          int_env = ao_abs_comb_b3_env(i_1s,j,i)
           B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@@ -81,11 +81,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
             !DIR$ FORCEINLINE
             call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
             coef_fit = -0.25d0 *  coef_gauss_1_erf_x_2(i_fit) * coef
-!            if(dabs(coef_fit*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
+!            if(dabs(coef_fit*factor_ij_1s*int_env*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
 !           call overlap_gauss_r12_ao_with1s_v(B_center, beta, final_grid_points_transp, &
 !                 expo_fit, i, j, int_fit_v, n_points_final_grid)
             int_gauss = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
-            int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) += coef_fit * int_gauss 
+            int2_grad1u2_grad2u2_env2_test(j,i,ipoint) += coef_fit * int_gauss 
           enddo
         enddo
 
@@ -98,26 +98,26 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test, (ao_num, ao_n
   do ipoint = 1, n_points_final_grid
     do i = 1, ao_num
       do j = 1, i-1
-        int2_grad1u2_grad2u2_j1b2_test(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2_test(i,j,ipoint)
+        int2_grad1u2_grad2u2_env2_test(j,i,ipoint) = int2_grad1u2_grad2u2_env2_test(i,j,ipoint)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test', wall1 - wall0
+  print*, ' wall time for int2_grad1u2_grad2u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2_test_v, (ao_num, ao_num, n_points_final_grid)]
+
+  BEGIN_DOC
   !
-!  BEGIN_DOC
-!  !
-!  ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
-!  !
-!  END_DOC
+  ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
   !
+  END_DOC
+
   implicit none
   integer                       :: i, j, ipoint, i_1s, i_fit
   double precision              :: r(3), expo_fit, coef_fit
@@ -128,23 +128,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
   double precision, allocatable :: int_fit_v(:),big_array(:,:,:)
   double precision, external    :: overlap_gauss_r12_ao_with1s
 
-  print*, ' providing int2_grad1u2_grad2u2_j1b2_test_v ...'
+  print*, ' providing int2_grad1u2_grad2u2_env2_test_v ...'
 
-  provide mu_erf final_grid_points_transp j1b_pen
+  provide mu_erf final_grid_points_transp
   call wall_time(wall0)
 
- double precision :: int_j1b
+ double precision :: int_env
  big_array(:,:,:) = 0.d0
  allocate(big_array(n_points_final_grid,ao_num, ao_num))
  !$OMP PARALLEL DEFAULT (NONE)                                       &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
-     !$OMP          coef_fit, expo_fit, int_fit_v, tmp,int_j1b)                &
+ !$OMP          coef_fit, expo_fit, int_fit_v, tmp,int_env)                &
  !$OMP SHARED  (n_points_final_grid, ao_num, List_comb_thr_b3_size,&
  !$OMP          final_grid_points_transp, ng_fit_jast,               &
  !$OMP          expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,      &
  !$OMP          List_comb_thr_b3_coef, List_comb_thr_b3_expo,    &
  !$OMP          List_comb_thr_b3_cent, big_array,&
-     !$OMP          ao_abs_comb_b3_j1b,ao_overlap_abs,thrsh_cycle_tc)
+ !$OMP          ao_abs_comb_b3_env,ao_overlap_abs,thrsh_cycle_tc)
  !
  allocate(int_fit_v(n_points_final_grid))
  !$OMP DO SCHEDULE(dynamic)
@@ -159,7 +159,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
 
          coef        = List_comb_thr_b3_coef  (i_1s,j,i)
          beta        = List_comb_thr_b3_expo  (i_1s,j,i)
-         int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
+         int_env = ao_abs_comb_b3_env(i_1s,j,i)
          B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
          B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
          B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@@ -187,7 +187,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
  do i = 1, ao_num
    do j = i, ao_num
     do ipoint = 1, n_points_final_grid
-     int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
+     int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,j,i)
     enddo
    enddo
   enddo
@@ -195,23 +195,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2_test_v, (ao_num, ao
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_grad1u2_grad2u2_j1b2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
+        int2_grad1u2_grad2u2_env2_test_v(j,i,ipoint) = big_array(ipoint,i,j)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_grad1u2_grad2u2_j1b2_test_v', wall1 - wall0
+  print*, ' wall time for int2_grad1u2_grad2u2_env2_test_v (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, int2_u2_env2_test, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [u_12^mu]^2
   !
   END_DOC
 
@@ -219,29 +219,29 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
   integer                       :: i, j, ipoint, i_1s, i_fit
   double precision              :: r(3), int_fit, expo_fit, coef_fit
   double precision              :: coef, beta, B_center(3), tmp
-  double precision              :: wall0, wall1,int_j1b
+  double precision              :: wall0, wall1,int_env
 
   double precision, external    :: overlap_gauss_r12_ao
   double precision, external    :: overlap_gauss_r12_ao_with1s
   double precision :: factor_ij_1s,beta_ij,center_ij_1s(3),sq_pi_3_2
 
-  print*, ' providing int2_u2_j1b2_test ...'
+  print*, ' providing int2_u2_env2_test ...'
 
   sq_pi_3_2 = (dacos(-1.d0))**(1.5d0)
 
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf final_grid_points
   call wall_time(wall0)
 
-  int2_u2_j1b2_test = 0.d0
+  int2_u2_env2_test = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                      &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
- !$OMP          coef_fit, expo_fit, int_fit, tmp, int_j1b,factor_ij_1s,beta_ij,center_ij_1s)          & 
+ !$OMP          coef_fit, expo_fit, int_fit, tmp, int_env,factor_ij_1s,beta_ij,center_ij_1s)          & 
  !$OMP SHARED  (n_points_final_grid, ao_num, List_comb_thr_b3_size, & 
  !$OMP          final_grid_points, ng_fit_jast,                     &
  !$OMP          expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2,           &
  !$OMP          List_comb_thr_b3_coef, List_comb_thr_b3_expo,sq_pi_3_2,       & 
- !$OMP          List_comb_thr_b3_cent, int2_u2_j1b2_test,ao_abs_comb_b3_j1b,thrsh_cycle_tc)
+ !$OMP          List_comb_thr_b3_cent, int2_u2_env2_test,ao_abs_comb_b3_env,thrsh_cycle_tc)
  !$OMP DO
   do ipoint = 1, n_points_final_grid
     r(1) = final_grid_points(1,ipoint)
@@ -257,12 +257,12 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
         ! i_1s = 1
         ! --- --- ---
 
-        int_j1b = ao_abs_comb_b3_j1b(1,j,i)
-        if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
+        int_env = ao_abs_comb_b3_env(1,j,i)
+        if(dabs(int_env).lt.thrsh_cycle_tc) cycle
         do i_fit = 1, ng_fit_jast
           expo_fit = expo_gauss_j_mu_x_2(i_fit)
           coef_fit = coef_gauss_j_mu_x_2(i_fit)
-!          if(dabs(coef_fit*int_j1b*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
+!          if(dabs(coef_fit*int_env*sq_pi_3_2*(expo_fit)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
           int_fit = overlap_gauss_r12_ao(r, expo_fit, i, j)
           tmp += coef_fit * int_fit
         enddo
@@ -275,8 +275,8 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
 
           coef        = List_comb_thr_b3_coef  (i_1s,j,i)
           beta        = List_comb_thr_b3_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
-!         if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
+          int_env = ao_abs_comb_b3_env(i_1s,j,i)
+!         if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
           B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@@ -286,13 +286,13 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
             coef_fit = coef_gauss_j_mu_x_2(i_fit)
             !DIR$ FORCEINLINE
             call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
-!            if(dabs(coef_fit*coef*factor_ij_1s*int_j1b*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
+!            if(dabs(coef_fit*coef*factor_ij_1s*int_env*sq_pi_3_2*(beta_ij)**(-1.5d0)).lt.thrsh_cycle_tc)cycle
             int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
             tmp += coef * coef_fit * int_fit
           enddo
         enddo
 
-        int2_u2_j1b2_test(j,i,ipoint) = tmp
+        int2_u2_env2_test(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -302,23 +302,23 @@ BEGIN_PROVIDER [ double precision, int2_u2_j1b2_test, (ao_num, ao_num, n_points_
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_u2_j1b2_test(j,i,ipoint) = int2_u2_j1b2_test(i,j,ipoint)
+        int2_u2_env2_test(j,i,ipoint) = int2_u2_env2_test(i,j,ipoint)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_u2_j1b2_test', wall1 - wall0
+  print*, ' wall time for int2_u2_env2_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n_points_final_grid, 3)]
+BEGIN_PROVIDER [double precision, int2_u_grad1u_x_env2_test, (ao_num,ao_num,n_points_final_grid,3)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
   !
   END_DOC
 
@@ -327,27 +327,27 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
   double precision :: r(3), int_fit(3), expo_fit, coef_fit
   double precision :: coef, beta, B_center(3), dist
   double precision :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, coef_tmp
-  double precision :: tmp_x, tmp_y, tmp_z, int_j1b
+  double precision :: tmp_x, tmp_y, tmp_z, int_env
   double precision :: wall0, wall1, sq_pi_3_2,sq_alpha
 
-  print*, ' providing int2_u_grad1u_x_j1b2_test ...'
+  print*, ' providing int2_u_grad1u_x_env2_test ...'
 
   sq_pi_3_2 = dacos(-1.D0)**(1.d0)
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf final_grid_points
   call wall_time(wall0)
 
-  int2_u_grad1u_x_j1b2_test = 0.d0
+  int2_u_grad1u_x_env2_test = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                      &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
  !$OMP          coef_fit, expo_fit, int_fit, alpha_1s, dist,        &
  !$OMP          alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp,     & 
- !$OMP          tmp_x, tmp_y, tmp_z,int_j1b,sq_alpha)                        & 
+ !$OMP          tmp_x, tmp_y, tmp_z,int_env,sq_alpha)               & 
  !$OMP SHARED  (n_points_final_grid, ao_num, List_comb_thr_b3_size, & 
  !$OMP          final_grid_points, ng_fit_jast,                     &
  !$OMP          expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf,       &
  !$OMP          List_comb_thr_b3_coef, List_comb_thr_b3_expo,       & 
- !$OMP          List_comb_thr_b3_cent, int2_u_grad1u_x_j1b2_test,ao_abs_comb_b3_j1b,sq_pi_3_2,thrsh_cycle_tc)
+ !$OMP          List_comb_thr_b3_cent, int2_u_grad1u_x_env2_test,ao_abs_comb_b3_env,sq_pi_3_2,thrsh_cycle_tc)
  !$OMP DO
 
   do ipoint = 1, n_points_final_grid
@@ -365,8 +365,8 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
 
           coef        = List_comb_thr_b3_coef  (i_1s,j,i)
           beta        = List_comb_thr_b3_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
-          if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
+          int_env = ao_abs_comb_b3_env(i_1s,j,i)
+          if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
           B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@@ -389,7 +389,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
             expo_coef_1s = beta * expo_fit * alpha_1s_inv * dist 
             coef_tmp = coef * coef_fit * dexp(-expo_coef_1s)
             sq_alpha = alpha_1s_inv * dsqrt(alpha_1s_inv)
-!            if(dabs(coef_tmp*int_j1b*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
+!            if(dabs(coef_tmp*int_env*sq_pi_3_2*sq_alpha) .lt. thrsh_cycle_tc) cycle
             
             call NAI_pol_x_mult_erf_ao_with1s(i, j, alpha_1s, centr_1s, 1.d+9, r, int_fit)
 
@@ -402,9 +402,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
 
         enddo
 
-        int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = tmp_x
-        int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = tmp_y
-        int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = tmp_z
+        int2_u_grad1u_x_env2_test(j,i,ipoint,1) = tmp_x
+        int2_u_grad1u_x_env2_test(j,i,ipoint,2) = tmp_y
+        int2_u_grad1u_x_env2_test(j,i,ipoint,3) = tmp_z
       enddo
     enddo
   enddo
@@ -414,24 +414,25 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2_test, (ao_num, ao_num, n
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_u_grad1u_x_j1b2_test(j,i,ipoint,1) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,1)
-        int2_u_grad1u_x_j1b2_test(j,i,ipoint,2) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,2)
-        int2_u_grad1u_x_j1b2_test(j,i,ipoint,3) = int2_u_grad1u_x_j1b2_test(i,j,ipoint,3)
+        int2_u_grad1u_x_env2_test(j,i,ipoint,1) = int2_u_grad1u_x_env2_test(i,j,ipoint,1)
+        int2_u_grad1u_x_env2_test(j,i,ipoint,2) = int2_u_grad1u_x_env2_test(i,j,ipoint,2)
+        int2_u_grad1u_x_env2_test(j,i,ipoint,3) = int2_u_grad1u_x_env2_test(i,j,ipoint,3)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_u_grad1u_x_j1b2_test', wall1 - wall0
+  print*, ' wall time for int2_u_grad1u_x_env2_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
+! ---
 
-BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, int2_u_grad1u_env2_test, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu]
   !
   END_DOC
 
@@ -442,31 +443,31 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
   double precision              :: alpha_1s, alpha_1s_inv, centr_1s(3), expo_coef_1s, tmp
   double precision              :: wall0, wall1
   double precision, external    :: NAI_pol_mult_erf_ao_with1s
-  double precision :: j12_mu_r12,int_j1b
+  double precision :: j12_mu_r12,int_env
   double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
   double precision :: beta_ij,center_ij_1s(3),factor_ij_1s
 
-  print*, ' providing int2_u_grad1u_j1b2_test ...'
+  print*, ' providing int2_u_grad1u_env2_test ...'
 
   dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
 
-  provide mu_erf final_grid_points j1b_pen ao_overlap_abs List_comb_thr_b3_cent
+  provide mu_erf final_grid_points ao_overlap_abs List_comb_thr_b3_cent
   call wall_time(wall0)
 
 
-  int2_u_grad1u_j1b2_test = 0.d0
+  int2_u_grad1u_env2_test = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                      &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
  !$OMP          coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist,   &
  !$OMP          beta_ij,center_ij_1s,factor_ij_1s,               &
- !$OMP          int_j1b,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp)     &
+ !$OMP          int_env,alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp)     &
  !$OMP SHARED  (n_points_final_grid, ao_num, List_comb_thr_b3_size, &
  !$OMP          final_grid_points, ng_fit_jast,                  &
  !$OMP          expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf,       &
  !$OMP          ao_prod_dist_grid, ao_prod_sigma, ao_overlap_abs_grid,ao_prod_center,dsqpi_3_2,   &
- !$OMP          List_comb_thr_b3_coef, List_comb_thr_b3_expo,  ao_abs_comb_b3_j1b,     &
- !$OMP          List_comb_thr_b3_cent, int2_u_grad1u_j1b2_test,thrsh_cycle_tc)
+ !$OMP          List_comb_thr_b3_coef, List_comb_thr_b3_expo,  ao_abs_comb_b3_env,     &
+ !$OMP          List_comb_thr_b3_cent, int2_u_grad1u_env2_test,thrsh_cycle_tc)
  !$OMP DO
   do ipoint = 1, n_points_final_grid
     do i = 1, ao_num
@@ -484,11 +485,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
         ! i_1s = 1
         ! --- --- ---
 
-        int_j1b = ao_abs_comb_b3_j1b(1,j,i)
-!        if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
+        int_env = ao_abs_comb_b3_env(1,j,i)
         do i_fit = 1, ng_fit_jast
           expo_fit = expo_gauss_j_mu_1_erf(i_fit)
-!          if(dabs(int_j1b)*dsqpi_3_2*expo_fit**(-1.5d0).lt.thrsh_cycle_tc) cycle
           coef_fit = coef_gauss_j_mu_1_erf(i_fit)
           int_fit  = NAI_pol_mult_erf_ao_with1s(i, j, expo_fit, r,  1.d+9, r)
           tmp += coef_fit * int_fit
@@ -502,8 +501,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
 
           coef        = List_comb_thr_b3_coef  (i_1s,j,i)
           beta        = List_comb_thr_b3_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b3_j1b(i_1s,j,i)
-!          if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
+          int_env = ao_abs_comb_b3_env(i_1s,j,i)
           B_center(1) = List_comb_thr_b3_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b3_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b3_cent(3,i_1s,j,i)
@@ -513,7 +511,6 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
           do i_fit = 1, ng_fit_jast
             expo_fit = expo_gauss_j_mu_1_erf(i_fit)
             call gaussian_product(expo_fit,r,beta,B_center,factor_ij_1s,beta_ij,center_ij_1s)
-!            if(factor_ij_1s*dabs(coef*int_j1b)*dsqpi_3_2*beta_ij**(-1.5d0).lt.thrsh_cycle_tc)cycle
             coef_fit = coef_gauss_j_mu_1_erf(i_fit)
 
             alpha_1s     = beta + expo_fit
@@ -533,7 +530,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
           enddo
         enddo
 
-        int2_u_grad1u_j1b2_test(j,i,ipoint) = tmp
+        int2_u_grad1u_env2_test(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -543,14 +540,15 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2_test, (ao_num, ao_num, n_p
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_u_grad1u_j1b2_test(j,i,ipoint) = int2_u_grad1u_j1b2_test(i,j,ipoint)
+        int2_u_grad1u_env2_test(j,i,ipoint) = int2_u_grad1u_env2_test(i,j,ipoint)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_u_grad1u_j1b2_test', wall1 - wall0
+  print*, ' wall time for int2_u_grad1u_env2_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER
 
 ! ---
+

plugins/local/ao_many_one_e_ints/grad2_jmu_modif.irp.f

@@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
 
   BEGIN_DOC
   !
-  ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
+  ! \frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) [1 - erf(mu r12)]^2
   !
   END_DOC
 
@@ -21,7 +21,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
   print*, ' providing int2_grad1u2_grad2u2 ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf
+  provide final_grid_points
 
   int2_grad1u2_grad2u2 = 0.d0
 
@@ -44,7 +45,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
           expo_fit = expo_gauss_1_erf_x_2(i_fit)
           coef_fit = coef_gauss_1_erf_x_2(i_fit)
 
-          tmp += -0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
+          tmp += 0.25d0 * coef_fit * overlap_gauss_r12_ao(r, expo_fit, i, j)
         enddo
 
         int2_grad1u2_grad2u2(j,i,ipoint) = tmp
@@ -63,17 +64,17 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2, (ao_num, ao_num, n_poin
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_grad1u2_grad2u2 =', wall1 - wall0
+  print*, ' wall time for int2_grad1u2_grad2u2 (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, int2_grad1u2_grad2u2_env2, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
+  ! -\frac{1}{4} x int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [1 - erf(mu r12)]^2
   !
   END_DOC
 
@@ -87,21 +88,22 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
   double precision, external    :: overlap_gauss_r12_ao
   double precision, external    :: overlap_gauss_r12_ao_with1s
 
-  print*, ' providing int2_grad1u2_grad2u2_j1b2 ...'
+  print*, ' providing int2_grad1u2_grad2u2_env2 ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf
+  provide final_grid_points
 
-  int2_grad1u2_grad2u2_j1b2 = 0.d0
+  int2_grad1u2_grad2u2_env2 = 0.d0
 
   !$OMP PARALLEL DEFAULT (NONE)                                       &
   !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,  &
   !$OMP          coef_fit, expo_fit, int_fit, tmp)                    & 
-  !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b3_size, & 
+  !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_square_size, & 
   !$OMP          final_grid_points, ng_fit_jast,                      &
   !$OMP          expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,          &
-  !$OMP          List_all_comb_b3_coef, List_all_comb_b3_expo,       & 
-  !$OMP          List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2)
+  !$OMP          List_env1s_square_coef, List_env1s_square_expo,      & 
+  !$OMP          List_env1s_square_cent, int2_grad1u2_grad2u2_env2)
   !$OMP DO
   do ipoint = 1, n_points_final_grid
     r(1) = final_grid_points(1,ipoint)
@@ -125,14 +127,14 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
 
           ! ---
 
-          do i_1s = 2, List_all_comb_b3_size
+          do i_1s = 2, List_env1s_square_size
 
-            coef        = List_all_comb_b3_coef  (i_1s)
+            coef        = List_env1s_square_coef  (i_1s)
             if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-            beta        = List_all_comb_b3_expo  (i_1s)
-            B_center(1) = List_all_comb_b3_cent(1,i_1s)
-            B_center(2) = List_all_comb_b3_cent(2,i_1s)
-            B_center(3) = List_all_comb_b3_cent(3,i_1s)
+            beta        = List_env1s_square_expo  (i_1s)
+            B_center(1) = List_env1s_square_cent(1,i_1s)
+            B_center(2) = List_env1s_square_cent(2,i_1s)
+            B_center(3) = List_env1s_square_cent(3,i_1s)
 
             int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
 
@@ -143,7 +145,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
 
         enddo
 
-        int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = tmp
+        int2_grad1u2_grad2u2_env2(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -153,23 +155,23 @@ BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
+        int2_grad1u2_grad2u2_env2(j,i,ipoint) = int2_grad1u2_grad2u2_env2(i,j,ipoint)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_grad1u2_grad2u2_j1b2 =', wall1 - wall0
+  print*, ' wall time for int2_grad1u2_grad2u2_env2 (min) =', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, int2_u2_env2, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 [u_12^mu]^2
   !
   END_DOC
 
@@ -182,21 +184,22 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
   double precision, external    :: overlap_gauss_r12_ao
   double precision, external    :: overlap_gauss_r12_ao_with1s
 
-  print*, ' providing int2_u2_j1b2 ...'
+  print*, ' providing int2_u2_env2 ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf
+  provide final_grid_points
 
-  int2_u2_j1b2 = 0.d0
+  int2_u2_env2 = 0.d0
 
   !$OMP PARALLEL DEFAULT (NONE)                                       &
   !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,  &
   !$OMP          coef_fit, expo_fit, int_fit, tmp)                    & 
-  !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b3_size, & 
+  !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_square_size, & 
   !$OMP          final_grid_points, ng_fit_jast,                      &
   !$OMP          expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2,            &
-  !$OMP          List_all_comb_b3_coef, List_all_comb_b3_expo,       & 
-  !$OMP          List_all_comb_b3_cent, int2_u2_j1b2)
+  !$OMP          List_env1s_square_coef, List_env1s_square_expo,      & 
+  !$OMP          List_env1s_square_cent, int2_u2_env2)
   !$OMP DO
   do ipoint = 1, n_points_final_grid
     r(1) = final_grid_points(1,ipoint)
@@ -220,14 +223,14 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
 
           ! ---
 
-          do i_1s = 2, List_all_comb_b3_size
+          do i_1s = 2, List_env1s_square_size
          
-            coef        = List_all_comb_b3_coef  (i_1s)
+            coef        = List_env1s_square_coef  (i_1s)
             if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-            beta        = List_all_comb_b3_expo  (i_1s)
-            B_center(1) = List_all_comb_b3_cent(1,i_1s)
-            B_center(2) = List_all_comb_b3_cent(2,i_1s)
-            B_center(3) = List_all_comb_b3_cent(3,i_1s)
+            beta        = List_env1s_square_expo  (i_1s)
+            B_center(1) = List_env1s_square_cent(1,i_1s)
+            B_center(2) = List_env1s_square_cent(2,i_1s)
+            B_center(3) = List_env1s_square_cent(3,i_1s)
 
             int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
 
@@ -238,7 +241,7 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
 
         enddo
 
-        int2_u2_j1b2(j,i,ipoint) = tmp
+        int2_u2_env2(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -248,23 +251,23 @@ BEGIN_PROVIDER [double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_u2_j1b2(j,i,ipoint) = int2_u2_j1b2(i,j,ipoint)
+        int2_u2_env2(j,i,ipoint) = int2_u2_env2(i,j,ipoint)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_u2_j1b2', wall1 - wall0
+  print*, ' wall time for int2_u2_env2 (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
+BEGIN_PROVIDER [double precision, int2_u_grad1u_x_env2, (ao_num, ao_num, n_points_final_grid, 3)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
   !
   END_DOC
 
@@ -276,23 +279,24 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
   double precision :: tmp_x, tmp_y, tmp_z
   double precision :: wall0, wall1
 
-  print*, ' providing int2_u_grad1u_x_j1b2 ...'
+  print*, ' providing int2_u_grad1u_x_env2 ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf
+  provide final_grid_points
 
-  int2_u_grad1u_x_j1b2 = 0.d0
+  int2_u_grad1u_x_env2 = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                       &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,  &
  !$OMP          coef_fit, expo_fit, int_fit, alpha_1s, dist,         &
  !$OMP          alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp,      & 
  !$OMP          tmp_x, tmp_y, tmp_z)                                 & 
- !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b3_size, & 
+ !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_square_size, & 
  !$OMP          final_grid_points, ng_fit_jast,                      &
  !$OMP          expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf,        &
- !$OMP          List_all_comb_b3_coef, List_all_comb_b3_expo,       & 
- !$OMP          List_all_comb_b3_cent, int2_u_grad1u_x_j1b2)
+ !$OMP          List_env1s_square_coef, List_env1s_square_expo,      & 
+ !$OMP          List_env1s_square_cent, int2_u_grad1u_x_env2)
  !$OMP DO
 
   do ipoint = 1, n_points_final_grid
@@ -321,14 +325,14 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
 
           ! ---
 
-          do i_1s = 2, List_all_comb_b3_size
+          do i_1s = 2, List_env1s_square_size
           
-            coef        = List_all_comb_b3_coef  (i_1s)
+            coef        = List_env1s_square_coef  (i_1s)
             if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-            beta        = List_all_comb_b3_expo  (i_1s)
-            B_center(1) = List_all_comb_b3_cent(1,i_1s)
-            B_center(2) = List_all_comb_b3_cent(2,i_1s)
-            B_center(3) = List_all_comb_b3_cent(3,i_1s)
+            beta        = List_env1s_square_expo  (i_1s)
+            B_center(1) = List_env1s_square_cent(1,i_1s)
+            B_center(2) = List_env1s_square_cent(2,i_1s)
+            B_center(3) = List_env1s_square_cent(3,i_1s)
             dist        = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
                         + (B_center(2) - r(2)) * (B_center(2) - r(2)) &
                         + (B_center(3) - r(3)) * (B_center(3) - r(3)) 
@@ -355,9 +359,9 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
 
         enddo
 
-        int2_u_grad1u_x_j1b2(j,i,ipoint,1) = tmp_x
-        int2_u_grad1u_x_j1b2(j,i,ipoint,2) = tmp_y
-        int2_u_grad1u_x_j1b2(j,i,ipoint,3) = tmp_z
+        int2_u_grad1u_x_env2(j,i,ipoint,1) = tmp_x
+        int2_u_grad1u_x_env2(j,i,ipoint,2) = tmp_y
+        int2_u_grad1u_x_env2(j,i,ipoint,3) = tmp_z
       enddo
     enddo
   enddo
@@ -367,25 +371,25 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_poin
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
-        int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
-        int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
+        int2_u_grad1u_x_env2(j,i,ipoint,1) = int2_u_grad1u_x_env2(i,j,ipoint,1)
+        int2_u_grad1u_x_env2(j,i,ipoint,2) = int2_u_grad1u_x_env2(i,j,ipoint,2)
+        int2_u_grad1u_x_env2(j,i,ipoint,3) = int2_u_grad1u_x_env2(i,j,ipoint,3)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_u_grad1u_x_j1b2 = ', wall1 - wall0
+  print*, ' wall time for int2_u_grad1u_x_env2 (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [ double precision, int2_u_grad1u_env2, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu]
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2)^2 u_12^mu [\grad_1 u_12^mu]
   !
   END_DOC
 
@@ -397,22 +401,23 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
   double precision              :: wall0, wall1
   double precision, external    :: NAI_pol_mult_erf_ao_with1s
 
-  print*, ' providing int2_u_grad1u_j1b2 ...'
+  print*, ' providing int2_u_grad1u_env2 ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf
+  provide final_grid_points
 
-  int2_u_grad1u_j1b2 = 0.d0
+  int2_u_grad1u_env2 = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                       &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,  &
  !$OMP          coef_fit, expo_fit, int_fit, tmp, alpha_1s, dist,    &
  !$OMP          alpha_1s_inv, centr_1s, expo_coef_1s, coef_tmp)      & 
- !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b3_size, & 
+ !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_square_size, & 
  !$OMP          final_grid_points, ng_fit_jast,                      &
  !$OMP          expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf,        &
- !$OMP          List_all_comb_b3_coef, List_all_comb_b3_expo,       & 
- !$OMP          List_all_comb_b3_cent, int2_u_grad1u_j1b2)
+ !$OMP          List_env1s_square_coef, List_env1s_square_expo,      & 
+ !$OMP          List_env1s_square_cent, int2_u_grad1u_env2)
  !$OMP DO
   do ipoint = 1, n_points_final_grid
     do i = 1, ao_num
@@ -436,14 +441,14 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
 
           ! ---
 
-          do i_1s = 2, List_all_comb_b3_size
+          do i_1s = 2, List_env1s_square_size
 
-            coef        = List_all_comb_b3_coef  (i_1s)
+            coef        = List_env1s_square_coef  (i_1s)
             if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-            beta        = List_all_comb_b3_expo  (i_1s)
-            B_center(1) = List_all_comb_b3_cent(1,i_1s)
-            B_center(2) = List_all_comb_b3_cent(2,i_1s)
-            B_center(3) = List_all_comb_b3_cent(3,i_1s)
+            beta        = List_env1s_square_expo  (i_1s)
+            B_center(1) = List_env1s_square_cent(1,i_1s)
+            B_center(2) = List_env1s_square_cent(2,i_1s)
+            B_center(3) = List_env1s_square_cent(3,i_1s)
             dist        = (B_center(1) - r(1)) * (B_center(1) - r(1)) &
                         + (B_center(2) - r(2)) * (B_center(2) - r(2)) &
                         + (B_center(3) - r(3)) * (B_center(3) - r(3))
@@ -468,7 +473,7 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
 
         enddo
 
-        int2_u_grad1u_j1b2(j,i,ipoint) = tmp
+        int2_u_grad1u_env2(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -478,13 +483,13 @@ BEGIN_PROVIDER [ double precision, int2_u_grad1u_j1b2, (ao_num, ao_num, n_points
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        int2_u_grad1u_j1b2(j,i,ipoint) = int2_u_grad1u_j1b2(i,j,ipoint)
+        int2_u_grad1u_env2(j,i,ipoint) = int2_u_grad1u_env2(i,j,ipoint)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for int2_u_grad1u_j1b2', wall1 - wall0
+  print*, ' wall time for int2_u_grad1u_env2 (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 

plugins/local/ao_many_one_e_ints/grad2_jmu_modif_vect.irp.f

@@ -1,453 +0,0 @@
-!
-!! ---
-!
-!BEGIN_PROVIDER [ double precision, int2_grad1u2_grad2u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
-!
-!  BEGIN_DOC
-!  !
-!  ! -\frac{1}{4} int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [1 - erf(mu r12)]^2
-!  !
-!  END_DOC
-!
-!  implicit none
-!  integer                       :: i, j, ipoint, i_1s, i_fit
-!  integer                       :: i_mask_grid
-!  double precision              :: r(3), expo_fit, coef_fit
-!  double precision              :: coef, beta, B_center(3)
-!  double precision              :: wall0, wall1
-!
-!  integer,          allocatable :: n_mask_grid(:)
-!  double precision, allocatable :: r_mask_grid(:,:)
-!  double precision, allocatable :: int_fit_v(:)
-!
-!  print*, ' providing int2_grad1u2_grad2u2_j1b2'
-!
-!  provide mu_erf final_grid_points_transp j1b_pen
-!  call wall_time(wall0)
-!
-!  int2_grad1u2_grad2u2_j1b2(:,:,:) = 0.d0
-!
-! !$OMP PARALLEL DEFAULT (NONE)                                     &
-! !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center,&
-! !$OMP          coef_fit, expo_fit, int_fit_v, n_mask_grid,        &
-! !$OMP          i_mask_grid, r_mask_grid)                          &
-! !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b3_size,&
-! !$OMP          final_grid_points_transp, n_max_fit_slat,          &
-! !$OMP          expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2,        &
-! !$OMP          List_all_comb_b3_coef, List_all_comb_b3_expo,      &
-! !$OMP          List_all_comb_b3_cent, int2_grad1u2_grad2u2_j1b2,  &
-! !$OMP          ao_overlap_abs)
-!
-!  allocate(int_fit_v(n_points_final_grid))
-!  allocate(n_mask_grid(n_points_final_grid))
-!  allocate(r_mask_grid(n_points_final_grid,3))
-!
-! !$OMP DO SCHEDULE(dynamic)
-!  do i = 1, ao_num
-!    do j = i, ao_num
-!
-!      if(ao_overlap_abs(j,i) .lt. 1.d-12) then
-!        cycle
-!      endif
-!
-!      do i_fit = 1, n_max_fit_slat
-!
-!        expo_fit = expo_gauss_1_erf_x_2(i_fit)
-!        coef_fit = coef_gauss_1_erf_x_2(i_fit) * (-0.25d0)
-!
-!        ! ---
-!
-!        call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
-!
-!        i_mask_grid = 0    ! dim
-!        n_mask_grid = 0    ! ind
-!        r_mask_grid = 0.d0 ! val
-!        do ipoint = 1, n_points_final_grid
-!
-!          int2_grad1u2_grad2u2_j1b2(j,i,ipoint) += coef_fit * int_fit_v(ipoint)
-!
-!          if(dabs(int_fit_v(ipoint)) .gt. 1d-10) then
-!            i_mask_grid += 1
-!            n_mask_grid(i_mask_grid  ) = ipoint
-!            r_mask_grid(i_mask_grid,1) = final_grid_points_transp(ipoint,1)
-!            r_mask_grid(i_mask_grid,2) = final_grid_points_transp(ipoint,2)
-!            r_mask_grid(i_mask_grid,3) = final_grid_points_transp(ipoint,3)
-!          endif
-!
-!        enddo
-!
-!        if(i_mask_grid .eq. 0) cycle
-!
-!        ! ---
-!
-!        do i_1s = 2, List_all_comb_b3_size
-!
-!          coef        = List_all_comb_b3_coef  (i_1s) * coef_fit
-!          beta        = List_all_comb_b3_expo  (i_1s)
-!          B_center(1) = List_all_comb_b3_cent(1,i_1s)
-!          B_center(2) = List_all_comb_b3_cent(2,i_1s)
-!          B_center(3) = List_all_comb_b3_cent(3,i_1s)
-!
-!          call overlap_gauss_r12_ao_with1s_v(B_center, beta, r_mask_grid, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, i_mask_grid)
-!
-!          do ipoint = 1, i_mask_grid
-!            int2_grad1u2_grad2u2_j1b2(j,i,n_mask_grid(ipoint)) += coef * int_fit_v(ipoint)
-!          enddo
-!
-!        enddo
-!
-!        ! ---
-!
-!      enddo
-!    enddo
-!  enddo
-! !$OMP END DO
-!
-!  deallocate(n_mask_grid)
-!  deallocate(r_mask_grid)
-!  deallocate(int_fit_v)
-!
-! !$OMP END PARALLEL
-!
-!  do ipoint = 1, n_points_final_grid
-!    do i = 2, ao_num
-!      do j = 1, i-1
-!        int2_grad1u2_grad2u2_j1b2(j,i,ipoint) = int2_grad1u2_grad2u2_j1b2(i,j,ipoint)
-!      enddo
-!    enddo
-!  enddo
-!
-!  call wall_time(wall1)
-!  print*, ' wall time for int2_grad1u2_grad2u2_j1b2', wall1 - wall0
-!
-!END_PROVIDER
-!
-!! ---
-!
-!BEGIN_PROVIDER [ double precision, int2_u2_j1b2, (ao_num, ao_num, n_points_final_grid)]
-!
-!  BEGIN_DOC
-!  !
-!  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 [u_12^mu]^2
-!  !
-!  END_DOC
-!
-!  implicit none
-!  integer                       :: i, j, ipoint, i_1s, i_fit
-!  integer                       :: i_mask_grid
-!  double precision              :: r(3), expo_fit, coef_fit
-!  double precision              :: coef, beta, B_center(3), tmp
-!  double precision              :: wall0, wall1
-!
-!  integer,          allocatable :: n_mask_grid(:)
-!  double precision, allocatable :: r_mask_grid(:,:)
-!  double precision, allocatable :: int_fit_v(:)
-!
-!  print*, ' providing int2_u2_j1b2'
-!
-!  provide mu_erf final_grid_points_transp j1b_pen
-!  call wall_time(wall0)
-!
-!  int2_u2_j1b2(:,:,:) = 0.d0
-!
-! !$OMP PARALLEL DEFAULT (NONE)                                      &
-! !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
-! !$OMP          coef_fit, expo_fit, int_fit_v,                      &
-! !$OMP          i_mask_grid, n_mask_grid, r_mask_grid )             &
-! !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b3_size, &
-! !$OMP          final_grid_points_transp, n_max_fit_slat,           &
-! !$OMP          expo_gauss_j_mu_x_2, coef_gauss_j_mu_x_2,           &
-! !$OMP          List_all_comb_b3_coef, List_all_comb_b3_expo,       &
-! !$OMP          List_all_comb_b3_cent, int2_u2_j1b2)
-!
-!  allocate(n_mask_grid(n_points_final_grid))
-!  allocate(r_mask_grid(n_points_final_grid,3))
-!  allocate(int_fit_v(n_points_final_grid))
-!
-! !$OMP DO SCHEDULE(dynamic)
-!  do i = 1, ao_num
-!    do j = i, ao_num
-!
-!      do i_fit = 1, n_max_fit_slat
-!
-!        expo_fit = expo_gauss_j_mu_x_2(i_fit)
-!        coef_fit = coef_gauss_j_mu_x_2(i_fit)
-!
-!        ! ---
-!
-!        call overlap_gauss_r12_ao_v(final_grid_points_transp, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, n_points_final_grid)
-!
-!        i_mask_grid = 0    ! dim
-!        n_mask_grid = 0    ! ind
-!        r_mask_grid = 0.d0 ! val
-!
-!        do ipoint = 1, n_points_final_grid
-!          int2_u2_j1b2(j,i,ipoint) += coef_fit * int_fit_v(ipoint)
-!
-!          if(dabs(int_fit_v(ipoint)) .gt. 1d-10) then
-!            i_mask_grid += 1
-!            n_mask_grid(i_mask_grid  ) = ipoint
-!            r_mask_grid(i_mask_grid,1) = final_grid_points_transp(ipoint,1)
-!            r_mask_grid(i_mask_grid,2) = final_grid_points_transp(ipoint,2)
-!            r_mask_grid(i_mask_grid,3) = final_grid_points_transp(ipoint,3)
-!          endif
-!        enddo
-!
-!        if(i_mask_grid .eq. 0) cycle
-!
-!        ! ---
-!
-!        do i_1s = 2, List_all_comb_b3_size
-!
-!          coef        = List_all_comb_b3_coef  (i_1s) * coef_fit
-!          beta        = List_all_comb_b3_expo  (i_1s)
-!          B_center(1) = List_all_comb_b3_cent(1,i_1s)
-!          B_center(2) = List_all_comb_b3_cent(2,i_1s)
-!          B_center(3) = List_all_comb_b3_cent(3,i_1s)
-!
-!          call overlap_gauss_r12_ao_with1s_v(B_center, beta, r_mask_grid, n_points_final_grid, expo_fit, i, j, int_fit_v, n_points_final_grid, i_mask_grid)
-!
-!          do ipoint = 1, i_mask_grid
-!            int2_u2_j1b2(j,i,n_mask_grid(ipoint)) += coef * int_fit_v(ipoint)
-!          enddo
-!
-!        enddo
-!
-!        ! ---
-!
-!      enddo
-!    enddo
-!  enddo
-! !$OMP END DO
-!
-!  deallocate(n_mask_grid)
-!  deallocate(r_mask_grid)
-!  deallocate(int_fit_v)
-!
-! !$OMP END PARALLEL
-!
-!  do ipoint = 1, n_points_final_grid
-!    do i = 2, ao_num
-!      do j = 1, i-1
-!        int2_u2_j1b2(j,i,ipoint) = int2_u2_j1b2(i,j,ipoint)
-!      enddo
-!    enddo
-!  enddo
-!
-!  call wall_time(wall1)
-!  print*, ' wall time for int2_u2_j1b2', wall1 - wall0
-!
-!END_PROVIDER
-!
-!! ---
-!
-!BEGIN_PROVIDER [ double precision, int2_u_grad1u_x_j1b2, (ao_num, ao_num, n_points_final_grid, 3)]
-!
-!  BEGIN_DOC
-!  !
-!  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2)^2 u_12^mu [\grad_1 u_12^mu] r2
-!  !
-!  END_DOC
-!
-!  implicit none
-!
-!  integer                       :: i, j, ipoint, i_1s, i_fit
-!  integer                       :: i_mask_grid1, i_mask_grid2, i_mask_grid3, i_mask_grid(3)
-!  double precision              :: x, y, z, expo_fit, coef_fit
-!  double precision              :: coef, beta, B_center(3)
-!  double precision              :: alpha_1s, alpha_1s_inv, expo_coef_1s
-!  double precision              :: wall0, wall1
-!
-!  integer,          allocatable :: n_mask_grid(:,:)
-!  double precision, allocatable :: r_mask_grid(:,:,:)
-!  double precision, allocatable :: int_fit_v(:,:), dist(:,:), centr_1s(:,:,:)
-!
-!  print*, ' providing int2_u_grad1u_x_j1b2'
-!
-!  provide mu_erf final_grid_points_transp j1b_pen
-!  call wall_time(wall0)
-!
-!  int2_u_grad1u_x_j1b2(:,:,:,:) = 0.d0
-!
-! !$OMP PARALLEL DEFAULT (NONE)                                          &
-! !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, x, y, z, coef, beta,         &
-! !$OMP          coef_fit, expo_fit, int_fit_v, alpha_1s, dist, B_center,&
-! !$OMP          alpha_1s_inv, centr_1s, expo_coef_1s,                   &
-! !$OMP          i_mask_grid1, i_mask_grid2, i_mask_grid3, i_mask_grid,  &
-! !$OMP          n_mask_grid, r_mask_grid)                               &
-! !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b3_size,     &
-! !$OMP          final_grid_points_transp, n_max_fit_slat,               &
-! !$OMP          expo_gauss_j_mu_1_erf, coef_gauss_j_mu_1_erf,           &
-! !$OMP          List_all_comb_b3_coef, List_all_comb_b3_expo,           &
-! !$OMP          List_all_comb_b3_cent, int2_u_grad1u_x_j1b2)
-!
-!  allocate(dist(n_points_final_grid,3))
-!  allocate(centr_1s(n_points_final_grid,3,3))
-!  allocate(n_mask_grid(n_points_final_grid,3))
-!  allocate(r_mask_grid(n_points_final_grid,3,3))
-!  allocate(int_fit_v(n_points_final_grid,3))
-!
-! !$OMP DO SCHEDULE(dynamic)
-!  do i = 1, ao_num
-!    do j = i, ao_num
-!      do i_fit = 1, n_max_fit_slat
-!
-!        expo_fit = expo_gauss_j_mu_1_erf(i_fit)
-!        coef_fit = coef_gauss_j_mu_1_erf(i_fit)
-!
-!        ! ---
-!
-!        call NAI_pol_x_mult_erf_ao_with1s_v0(i, j, expo_fit, final_grid_points_transp, n_points_final_grid, 1.d+9, final_grid_points_transp, n_points_final_grid, int_fit_v, n_points_final_grid, n_points_final_grid)
-!
-!        i_mask_grid1 = 0    ! dim
-!        i_mask_grid2 = 0    ! dim
-!        i_mask_grid3 = 0    ! dim
-!        n_mask_grid  = 0    ! ind
-!        r_mask_grid  = 0.d0 ! val
-!        do ipoint = 1, n_points_final_grid
-!
-!          ! ---
-!
-!          int2_u_grad1u_x_j1b2(j,i,ipoint,1) += coef_fit * int_fit_v(ipoint,1)
-!
-!          if(dabs(int_fit_v(ipoint,1)) .gt. 1d-10) then
-!            i_mask_grid1 += 1
-!            n_mask_grid(i_mask_grid1,  1) = ipoint
-!            r_mask_grid(i_mask_grid1,1,1) = final_grid_points_transp(ipoint,1)
-!            r_mask_grid(i_mask_grid1,2,1) = final_grid_points_transp(ipoint,2)
-!            r_mask_grid(i_mask_grid1,3,1) = final_grid_points_transp(ipoint,3)
-!          endif
-!
-!          ! ---
-!
-!          int2_u_grad1u_x_j1b2(j,i,ipoint,2) += coef_fit * int_fit_v(ipoint,2)
-!
-!          if(dabs(int_fit_v(ipoint,2)) .gt. 1d-10) then
-!            i_mask_grid2 += 1
-!            n_mask_grid(i_mask_grid2,  2) = ipoint
-!            r_mask_grid(i_mask_grid2,1,2) = final_grid_points_transp(ipoint,1)
-!            r_mask_grid(i_mask_grid2,2,2) = final_grid_points_transp(ipoint,2)
-!            r_mask_grid(i_mask_grid2,3,2) = final_grid_points_transp(ipoint,3)
-!          endif
-!
-!          ! ---
-!
-!          int2_u_grad1u_x_j1b2(j,i,ipoint,3) += coef_fit * int_fit_v(ipoint,3)
-!
-!          if(dabs(int_fit_v(ipoint,3)) .gt. 1d-10) then
-!            i_mask_grid3 += 1
-!            n_mask_grid(i_mask_grid3,  3) = ipoint
-!            r_mask_grid(i_mask_grid3,1,3) = final_grid_points_transp(ipoint,1)
-!            r_mask_grid(i_mask_grid3,2,3) = final_grid_points_transp(ipoint,2)
-!            r_mask_grid(i_mask_grid3,3,3) = final_grid_points_transp(ipoint,3)
-!          endif
-!
-!          ! ---
-!
-!        enddo
-!
-!        if((i_mask_grid1+i_mask_grid2+i_mask_grid3) .eq. 0) cycle
-!
-!        i_mask_grid(1) = i_mask_grid1
-!        i_mask_grid(2) = i_mask_grid2
-!        i_mask_grid(3) = i_mask_grid3
-!
-!        ! ---
-!
-!        do i_1s = 2, List_all_comb_b3_size
-!
-!          coef        = List_all_comb_b3_coef  (i_1s) * coef_fit
-!          beta        = List_all_comb_b3_expo  (i_1s)
-!          B_center(1) = List_all_comb_b3_cent(1,i_1s)
-!          B_center(2) = List_all_comb_b3_cent(2,i_1s)
-!          B_center(3) = List_all_comb_b3_cent(3,i_1s)
-!
-!          alpha_1s     = beta + expo_fit
-!          alpha_1s_inv = 1.d0 / alpha_1s
-!          expo_coef_1s = beta * expo_fit * alpha_1s_inv 
-!
-!          do ipoint = 1, i_mask_grid1
-!
-!            x = r_mask_grid(ipoint,1,1)
-!            y = r_mask_grid(ipoint,2,1)
-!            z = r_mask_grid(ipoint,3,1)
-!
-!            centr_1s(ipoint,1,1) = alpha_1s_inv * (beta * B_center(1) + expo_fit * x)
-!            centr_1s(ipoint,2,1) = alpha_1s_inv * (beta * B_center(2) + expo_fit * y)
-!            centr_1s(ipoint,3,1) = alpha_1s_inv * (beta * B_center(3) + expo_fit * z)
-!
-!            dist(ipoint,1) = (B_center(1) - x) * (B_center(1) - x) + (B_center(2) - y) * (B_center(2) - y) + (B_center(3) - z) * (B_center(3) - z)
-!          enddo
-!
-!          do ipoint = 1, i_mask_grid2
-!
-!            x = r_mask_grid(ipoint,1,2)
-!            y = r_mask_grid(ipoint,2,2)
-!            z = r_mask_grid(ipoint,3,2)
-!
-!            centr_1s(ipoint,1,2) = alpha_1s_inv * (beta * B_center(1) + expo_fit * x)
-!            centr_1s(ipoint,2,2) = alpha_1s_inv * (beta * B_center(2) + expo_fit * y)
-!            centr_1s(ipoint,3,2) = alpha_1s_inv * (beta * B_center(3) + expo_fit * z)
-!
-!            dist(ipoint,2) = (B_center(1) - x) * (B_center(1) - x) + (B_center(2) - y) * (B_center(2) - y) + (B_center(3) - z) * (B_center(3) - z)
-!          enddo
-!
-!          do ipoint = 1, i_mask_grid3
-!
-!            x = r_mask_grid(ipoint,1,3)
-!            y = r_mask_grid(ipoint,2,3)
-!            z = r_mask_grid(ipoint,3,3)
-!
-!            centr_1s(ipoint,1,3) = alpha_1s_inv * (beta * B_center(1) + expo_fit * x)
-!            centr_1s(ipoint,2,3) = alpha_1s_inv * (beta * B_center(2) + expo_fit * y)
-!            centr_1s(ipoint,3,3) = alpha_1s_inv * (beta * B_center(3) + expo_fit * z)
-!
-!            dist(ipoint,3) = (B_center(1) - x) * (B_center(1) - x) + (B_center(2) - y) * (B_center(2) - y) + (B_center(3) - z) * (B_center(3) - z)
-!          enddo
-!
-!          call NAI_pol_x_mult_erf_ao_with1s_v(i, j, alpha_1s, centr_1s, n_points_final_grid, 1.d+9, r_mask_grid, n_points_final_grid, int_fit_v, n_points_final_grid, i_mask_grid)
-!
-!          do ipoint = 1, i_mask_grid1
-!            int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,1),1) += coef * dexp(-expo_coef_1s * dist(ipoint,1)) * int_fit_v(ipoint,1)
-!          enddo
-!
-!          do ipoint = 1, i_mask_grid2
-!            int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,2),2) += coef * dexp(-expo_coef_1s * dist(ipoint,2)) * int_fit_v(ipoint,2)
-!          enddo
-!
-!          do ipoint = 1, i_mask_grid3
-!            int2_u_grad1u_x_j1b2(j,i,n_mask_grid(ipoint,3),3) += coef * dexp(-expo_coef_1s * dist(ipoint,3)) * int_fit_v(ipoint,3)
-!          enddo
-!
-!        enddo
-!
-!        ! ---
-!
-!      enddo
-!    enddo
-!  enddo
-! !$OMP END DO
-!
-!  deallocate(dist)
-!  deallocate(centr_1s)
-!  deallocate(n_mask_grid)
-!  deallocate(r_mask_grid)
-!  deallocate(int_fit_v)
-!
-! !$OMP END PARALLEL
-!
-!  do ipoint = 1, n_points_final_grid
-!    do i = 2, ao_num
-!      do j = 1, i-1
-!        int2_u_grad1u_x_j1b2(j,i,ipoint,1) = int2_u_grad1u_x_j1b2(i,j,ipoint,1)
-!        int2_u_grad1u_x_j1b2(j,i,ipoint,2) = int2_u_grad1u_x_j1b2(i,j,ipoint,2)
-!        int2_u_grad1u_x_j1b2(j,i,ipoint,3) = int2_u_grad1u_x_j1b2(i,j,ipoint,3)
-!      enddo
-!    enddo
-!  enddo
-!
-!  call wall_time(wall1)
-!  print*, ' wall time for int2_u_grad1u_x_j1b2 =', wall1 - wall0
-!
-!END_PROVIDER
-!

plugins/local/ao_many_one_e_ints/grad_lapl_jmu_manu.irp.f

@@ -1,11 +1,11 @@
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, v_ij_erf_rk_cst_mu_env_test, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R| - 1) / |r - R|
+  ! int dr phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R| - 1) / |r - R|
   !
   END_DOC
 
@@ -13,24 +13,23 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
   integer                    :: i, j, ipoint, i_1s
   double precision           :: r(3), int_mu, int_coulomb
   double precision           :: coef, beta, B_center(3)
-  double precision           :: tmp,int_j1b
+  double precision           :: tmp,int_env
   double precision           :: wall0, wall1
   double precision, external :: NAI_pol_mult_erf_ao_with1s
   double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2
 
-  print*, ' providing v_ij_erf_rk_cst_mu_j1b_test ...'
+  print*, ' providing v_ij_erf_rk_cst_mu_env_test ...'
 
   dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
-  provide mu_erf final_grid_points j1b_pen
   call wall_time(wall0)
 
-  v_ij_erf_rk_cst_mu_j1b_test = 0.d0
+  v_ij_erf_rk_cst_mu_env_test = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                                         &
- !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_j1b)& 
+ !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp, int_env)& 
  !$OMP SHARED  (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points, &
- !$OMP          List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_j1b,  &
- !$OMP          v_ij_erf_rk_cst_mu_j1b_test, mu_erf,                                   &
+ !$OMP          List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,ao_abs_comb_b2_env,  &
+ !$OMP          v_ij_erf_rk_cst_mu_env_test, mu_erf,                                   &
  !$OMP          ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
  !$OMP DO
   !do ipoint = 1, 10
@@ -48,8 +47,8 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
 
           coef        = List_comb_thr_b2_coef  (i_1s,j,i)
           beta        = List_comb_thr_b2_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
-!         if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
+          int_env = ao_abs_comb_b2_env(i_1s,j,i)
+!         if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
           B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@@ -60,7 +59,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
           tmp += coef * (int_mu - int_coulomb)
         enddo
 
-        v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = tmp
+        v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -70,22 +69,22 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num,
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint) = v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint)
+        v_ij_erf_rk_cst_mu_env_test(j,i,ipoint) = v_ij_erf_rk_cst_mu_env_test(i,j,ipoint)
       enddo
     enddo
   enddo
  
   call wall_time(wall1)
-  print*, ' wall time for v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
+  print*, ' wall time for v_ij_erf_rk_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid, 3)]
+BEGIN_PROVIDER [double precision, x_v_ij_erf_rk_cst_mu_env_test, (ao_num, ao_num, n_points_final_grid, 3)]
 
   BEGIN_DOC
-  ! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
+  ! int dr x phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R|) - 1)/|r - R|
   END_DOC
 
   implicit none
@@ -93,23 +92,23 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
   double precision :: coef, beta, B_center(3), r(3), ints(3), ints_coulomb(3)
   double precision :: tmp_x, tmp_y, tmp_z
   double precision :: wall0, wall1
-  double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_j1b,factor_ij_1s,beta_ij,center_ij_1s
+  double precision :: sigma_ij,dist_ij_ipoint,dsqpi_3_2,int_env,factor_ij_1s,beta_ij,center_ij_1s
 
-  print*, ' providing x_v_ij_erf_rk_cst_mu_j1b_test ...'
+  print*, ' providing x_v_ij_erf_rk_cst_mu_env_test ...'
 
   dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
 
   provide expo_erfc_mu_gauss ao_prod_sigma ao_prod_center
   call wall_time(wall0)
 
-  x_v_ij_erf_rk_cst_mu_j1b_test = 0.d0
+  x_v_ij_erf_rk_cst_mu_env_test = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                                        &
  !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb,      & 
- !$OMP          int_j1b, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s)       & 
+ !$OMP          int_env, tmp_x, tmp_y, tmp_z,factor_ij_1s,beta_ij,center_ij_1s)       & 
  !$OMP SHARED  (n_points_final_grid, ao_num, List_comb_thr_b2_size, final_grid_points,&
  !$OMP          List_comb_thr_b2_coef, List_comb_thr_b2_expo, List_comb_thr_b2_cent,  &
- !$OMP          x_v_ij_erf_rk_cst_mu_j1b_test, mu_erf,ao_abs_comb_b2_j1b,         &
+ !$OMP          x_v_ij_erf_rk_cst_mu_env_test, mu_erf,ao_abs_comb_b2_env,         &
  !$OMP          ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,thrsh_cycle_tc)
 ! !$OMP          ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,expo_erfc_mu_gauss)
  !$OMP DO
@@ -129,8 +128,8 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
 
           coef        = List_comb_thr_b2_coef  (i_1s,j,i)
           beta        = List_comb_thr_b2_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
- !        if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
+          int_env = ao_abs_comb_b2_env(i_1s,j,i)
+ !        if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
           B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@@ -143,9 +142,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
           tmp_z += coef * (ints(3) - ints_coulomb(3))
         enddo
 
-        x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = tmp_x
-        x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = tmp_y
-        x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = tmp_z
+        x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,1) = tmp_x
+        x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,2) = tmp_y
+        x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,3) = tmp_z
       enddo
     enddo
   enddo
@@ -155,26 +154,26 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b_test, (ao_num, ao_nu
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,1)
-        x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,2)
-        x_v_ij_erf_rk_cst_mu_j1b_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b_test(i,j,ipoint,3)
+        x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,1)
+        x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,2)
+        x_v_ij_erf_rk_cst_mu_env_test(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_env_test(i,j,ipoint,3)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b_test', wall1 - wall0
+  print*, ' wall time for x_v_ij_erf_rk_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
 ! TODO analytically
-BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_test, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
   !
   END_DOC
 
@@ -185,29 +184,28 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
   double precision           :: tmp
   double precision           :: wall0, wall1
   double precision           :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
-  double precision           :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
+  double precision           :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_env
 
   double precision, external :: overlap_gauss_r12_ao
   double precision, external :: overlap_gauss_r12_ao_with1s
 
-  print*, ' providing v_ij_u_cst_mu_j1b_test ...'
+  print*, ' providing v_ij_u_cst_mu_env_test ...'
 
   dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
 
-  provide mu_erf final_grid_points j1b_pen
   call wall_time(wall0)
 
-  v_ij_u_cst_mu_j1b_test = 0.d0
+  v_ij_u_cst_mu_env_test = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                      &
  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
  !$OMP          beta_ij_u, factor_ij_1s_u, center_ij_1s_u,          &
- !$OMP          coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b)   & 
+ !$OMP          coef_fit, expo_fit, int_fit, tmp,coeftot,int_env)   & 
  !$OMP SHARED  (n_points_final_grid, ao_num,                        & 
  !$OMP          final_grid_points, ng_fit_jast,                     &
  !$OMP          expo_gauss_j_mu_x, coef_gauss_j_mu_x,               &
  !$OMP          List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size, & 
- !$OMP          List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_test,ao_abs_comb_b2_j1b,   &
+ !$OMP          List_comb_thr_b2_cent, v_ij_u_cst_mu_env_test,ao_abs_comb_b2_env,   &
  !$OMP          ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
  !$OMP DO
   do ipoint = 1, n_points_final_grid
@@ -225,8 +223,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
         ! i_1s = 1
         ! --- --- ---
 
-        int_j1b = ao_abs_comb_b2_j1b(1,j,i)
- !      if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
+        int_env = ao_abs_comb_b2_env(1,j,i)
+ !      if(dabs(int_env).lt.thrsh_cycle_tc) cycle
         do i_fit = 1, ng_fit_jast
           expo_fit = expo_gauss_j_mu_x(i_fit)
           coef_fit = coef_gauss_j_mu_x(i_fit)
@@ -242,8 +240,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
         do i_1s = 2, List_comb_thr_b2_size(j,i)
           coef        = List_comb_thr_b2_coef  (i_1s,j,i)
           beta        = List_comb_thr_b2_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
-!          if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
+          int_env = ao_abs_comb_b2_env(i_1s,j,i)
+!          if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
           B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@@ -259,7 +257,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
           enddo
         enddo
 
-        v_ij_u_cst_mu_j1b_test(j,i,ipoint) = tmp
+        v_ij_u_cst_mu_env_test(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -269,23 +267,23 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_test, (ao_num, ao_num, n_po
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        v_ij_u_cst_mu_j1b_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_test(i,j,ipoint)
+        v_ij_u_cst_mu_env_test(j,i,ipoint) = v_ij_u_cst_mu_env_test(i,j,ipoint)
       enddo
     enddo
   enddo
  
   call wall_time(wall1)
-  print*, ' wall time for v_ij_u_cst_mu_j1b_test', wall1 - wall0
+  print*, ' wall time for v_ij_u_cst_mu_env_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_ng_1_test, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12) with u(mu,r12) \approx 1/2 mu e^{-2.5 * mu (r12)^2}
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12) with u(mu,r12) \approx 1/2 mu e^{-2.5 * mu (r12)^2}
   !
   END_DOC
 
@@ -296,27 +294,26 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
   double precision           :: tmp
   double precision           :: wall0, wall1
   double precision           :: beta_ij_u, factor_ij_1s_u, center_ij_1s_u(3), coeftot
-  double precision           :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_j1b
+  double precision           :: sigma_ij, dist_ij_ipoint, dsqpi_3_2, int_env
 
   double precision, external :: overlap_gauss_r12_ao
   double precision, external :: overlap_gauss_r12_ao_with1s
 
   dsqpi_3_2 = (dacos(-1.d0))**(1.5d0)
 
-  provide mu_erf final_grid_points j1b_pen
   call wall_time(wall0)
 
-  v_ij_u_cst_mu_j1b_ng_1_test = 0.d0
+  v_ij_u_cst_mu_env_ng_1_test = 0.d0
 
  !$OMP PARALLEL DEFAULT (NONE)                                      &
  !$OMP PRIVATE (ipoint, i, j, i_1s,  r, coef, beta, B_center,       &
  !$OMP          beta_ij_u, factor_ij_1s_u, center_ij_1s_u,          &
- !$OMP          coef_fit, expo_fit, int_fit, tmp,coeftot,int_j1b)   & 
+ !$OMP          coef_fit, expo_fit, int_fit, tmp,coeftot,int_env)   & 
  !$OMP SHARED  (n_points_final_grid, ao_num,                        & 
  !$OMP          final_grid_points, expo_good_j_mu_1gauss,coef_good_j_mu_1gauss,        &
  !$OMP          expo_gauss_j_mu_x, coef_gauss_j_mu_x,                                  &
  !$OMP          List_comb_thr_b2_coef, List_comb_thr_b2_expo,List_comb_thr_b2_size,    & 
- !$OMP          List_comb_thr_b2_cent, v_ij_u_cst_mu_j1b_ng_1_test,ao_abs_comb_b2_j1b, &
+ !$OMP          List_comb_thr_b2_cent, v_ij_u_cst_mu_env_ng_1_test,ao_abs_comb_b2_env, &
  !$OMP          ao_overlap_abs_grid,ao_prod_center,ao_prod_sigma,dsqpi_3_2,thrsh_cycle_tc)
  !$OMP DO
   do ipoint = 1, n_points_final_grid
@@ -334,8 +331,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
         ! i_1s = 1
         ! --- --- ---
 
-        int_j1b = ao_abs_comb_b2_j1b(1,j,i)
-!        if(dabs(int_j1b).lt.thrsh_cycle_tc) cycle
+        int_env = ao_abs_comb_b2_env(1,j,i)
+!        if(dabs(int_env).lt.thrsh_cycle_tc) cycle
         expo_fit = expo_good_j_mu_1gauss
         int_fit  = overlap_gauss_r12_ao(r, expo_fit, i, j)
         tmp += int_fit
@@ -347,8 +344,8 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
         do i_1s = 2, List_comb_thr_b2_size(j,i)
           coef        = List_comb_thr_b2_coef  (i_1s,j,i)
           beta        = List_comb_thr_b2_expo  (i_1s,j,i)
-          int_j1b = ao_abs_comb_b2_j1b(i_1s,j,i)
-!          if(dabs(coef)*dabs(int_j1b).lt.thrsh_cycle_tc)cycle
+          int_env = ao_abs_comb_b2_env(i_1s,j,i)
+!          if(dabs(coef)*dabs(int_env).lt.thrsh_cycle_tc)cycle
           B_center(1) = List_comb_thr_b2_cent(1,i_1s,j,i)
           B_center(2) = List_comb_thr_b2_cent(2,i_1s,j,i)
           B_center(3) = List_comb_thr_b2_cent(3,i_1s,j,i)
@@ -364,7 +361,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
 !          enddo
         enddo
 
-        v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint) = tmp
+        v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -374,13 +371,13 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_ng_1_test, (ao_num, ao_num,
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        v_ij_u_cst_mu_j1b_ng_1_test(j,i,ipoint) = v_ij_u_cst_mu_j1b_ng_1_test(i,j,ipoint)
+        v_ij_u_cst_mu_env_ng_1_test(j,i,ipoint) = v_ij_u_cst_mu_env_ng_1_test(i,j,ipoint)
       enddo
     enddo
   enddo
  
   call wall_time(wall1)
-  print*, ' wall time for v_ij_u_cst_mu_j1b_ng_1_test', wall1 - wall0
+  print*, ' wall time for v_ij_u_cst_mu_env_ng_1_test (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 

plugins/local/ao_many_one_e_ints/grad_lapl_jmu_modif.irp.f

@@ -1,11 +1,11 @@
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, v_ij_erf_rk_cst_mu_env, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R| - 1) / |r - R|
+  ! int dr phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R| - 1) / |r - R|
   !
   END_DOC
 
@@ -17,18 +17,20 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
   double precision           :: wall0, wall1
   double precision, external :: NAI_pol_mult_erf_ao_with1s
 
-  print *, ' providing v_ij_erf_rk_cst_mu_j1b ...'
+  PROVIDE mu_erf
+  PROVIDE final_grid_points
+  PROVIDE env_expo
+
+  print *, ' providing v_ij_erf_rk_cst_mu_env ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
-
-  v_ij_erf_rk_cst_mu_j1b = 0.d0
+  v_ij_erf_rk_cst_mu_env = 0.d0
 
   !$OMP PARALLEL DEFAULT (NONE)                                                         &
   !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, int_mu, int_coulomb, tmp) & 
-  !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points, &
-  !$OMP          List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent,   &
-  !$OMP          v_ij_erf_rk_cst_mu_j1b, mu_erf)
+  !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_size, final_grid_points, &
+  !$OMP          List_env1s_coef, List_env1s_expo, List_env1s_cent,   &
+  !$OMP          v_ij_erf_rk_cst_mu_env, mu_erf)
   !$OMP DO
   !do ipoint = 1, 10
   do ipoint = 1, n_points_final_grid
@@ -43,28 +45,27 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
 
         ! ---
 
-        coef        = List_all_comb_b2_coef  (1)
-        beta        = List_all_comb_b2_expo  (1)
-        B_center(1) = List_all_comb_b2_cent(1,1)
-        B_center(2) = List_all_comb_b2_cent(2,1)
-        B_center(3) = List_all_comb_b2_cent(3,1)
+        coef        = List_env1s_coef  (1)
+        beta        = List_env1s_expo  (1)
+        B_center(1) = List_env1s_cent(1,1)
+        B_center(2) = List_env1s_cent(2,1)
+        B_center(3) = List_env1s_cent(3,1)
 
         int_mu      = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
         int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r)
-!       if(dabs(coef)*dabs(int_mu - int_coulomb) .lt. 1d-12) cycle
 
         tmp += coef * (int_mu - int_coulomb)
 
         ! ---
 
-        do i_1s = 2, List_all_comb_b2_size
+        do i_1s = 2, List_env1s_size
 
-          coef        = List_all_comb_b2_coef  (i_1s)
+          coef        = List_env1s_coef  (i_1s)
           if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-          beta        = List_all_comb_b2_expo  (i_1s)
-          B_center(1) = List_all_comb_b2_cent(1,i_1s)
-          B_center(2) = List_all_comb_b2_cent(2,i_1s)
-          B_center(3) = List_all_comb_b2_cent(3,i_1s)
+          beta        = List_env1s_expo  (i_1s)
+          B_center(1) = List_env1s_cent(1,i_1s)
+          B_center(2) = List_env1s_cent(2,i_1s)
+          B_center(3) = List_env1s_cent(3,i_1s)
 
           int_mu      = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
           int_coulomb = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r)
@@ -74,7 +75,7 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
 
         ! ---
 
-        v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) = tmp
+        v_ij_erf_rk_cst_mu_env(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -84,22 +85,22 @@ BEGIN_PROVIDER [ double precision, v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_po
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        v_ij_erf_rk_cst_mu_j1b(j,i,ipoint) = v_ij_erf_rk_cst_mu_j1b(i,j,ipoint)
+        v_ij_erf_rk_cst_mu_env(j,i,ipoint) = v_ij_erf_rk_cst_mu_env(i,j,ipoint)
       enddo
     enddo
   enddo
  
   call wall_time(wall1)
-  print*, ' wall time for v_ij_erf_rk_cst_mu_j1b', wall1 - wall0
+  print*, ' wall time for v_ij_erf_rk_cst_mu_env (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_points_final_grid, 3)]
+BEGIN_PROVIDER [double precision, x_v_ij_erf_rk_cst_mu_env, (ao_num, ao_num, n_points_final_grid, 3)]
 
   BEGIN_DOC
-  ! int dr x phi_i(r) phi_j(r) 1s_j1b(r) (erf(mu(R) |r - R|) - 1)/|r - R|
+  ! int dr x phi_i(r) phi_j(r) 1s_env(r) (erf(mu(R) |r - R|) - 1)/|r - R|
   END_DOC
 
   implicit none
@@ -108,17 +109,17 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
   double precision :: tmp_x, tmp_y, tmp_z
   double precision :: wall0, wall1
 
-  print*, ' providing x_v_ij_erf_rk_cst_mu_j1b ...'
+  print*, ' providing x_v_ij_erf_rk_cst_mu_env ...'
   call wall_time(wall0)
 
-  x_v_ij_erf_rk_cst_mu_j1b = 0.d0
+  x_v_ij_erf_rk_cst_mu_env = 0.d0
 
   !$OMP PARALLEL DEFAULT (NONE)                                                        &
   !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center, ints, ints_coulomb,      & 
   !$OMP          tmp_x, tmp_y, tmp_z)                                                  & 
-  !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b2_size, final_grid_points,&
-  !$OMP          List_all_comb_b2_coef, List_all_comb_b2_expo, List_all_comb_b2_cent,  &
-  !$OMP          x_v_ij_erf_rk_cst_mu_j1b, mu_erf)
+  !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_size, final_grid_points,&
+  !$OMP          List_env1s_coef, List_env1s_expo, List_env1s_cent,  &
+  !$OMP          x_v_ij_erf_rk_cst_mu_env, mu_erf)
   !$OMP DO
   !do ipoint = 1, 10
   do ipoint = 1, n_points_final_grid
@@ -135,11 +136,11 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
 
         ! ---
 
-        coef        = List_all_comb_b2_coef  (1)
-        beta        = List_all_comb_b2_expo  (1)
-        B_center(1) = List_all_comb_b2_cent(1,1)
-        B_center(2) = List_all_comb_b2_cent(2,1)
-        B_center(3) = List_all_comb_b2_cent(3,1)
+        coef        = List_env1s_coef  (1)
+        beta        = List_env1s_expo  (1)
+        B_center(1) = List_env1s_cent(1,1)
+        B_center(2) = List_env1s_cent(2,1)
+        B_center(3) = List_env1s_cent(3,1)
 
         call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints        )
         call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r, ints_coulomb)
@@ -152,14 +153,14 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
 
         ! ---
 
-        do i_1s = 2, List_all_comb_b2_size
+        do i_1s = 2, List_env1s_size
 
-          coef        = List_all_comb_b2_coef  (i_1s)
+          coef        = List_env1s_coef  (i_1s)
           if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-          beta        = List_all_comb_b2_expo  (i_1s)
-          B_center(1) = List_all_comb_b2_cent(1,i_1s)
-          B_center(2) = List_all_comb_b2_cent(2,i_1s)
-          B_center(3) = List_all_comb_b2_cent(3,i_1s)
+          beta        = List_env1s_expo  (i_1s)
+          B_center(1) = List_env1s_cent(1,i_1s)
+          B_center(2) = List_env1s_cent(2,i_1s)
+          B_center(3) = List_env1s_cent(3,i_1s)
 
           call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, ints        )
           call NAI_pol_x_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r, ints_coulomb)
@@ -171,9 +172,9 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
 
         ! ---
 
-        x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = tmp_x
-        x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = tmp_y
-        x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = tmp_z
+        x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,1) = tmp_x
+        x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,2) = tmp_y
+        x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,3) = tmp_z
       enddo
     enddo
   enddo
@@ -183,25 +184,25 @@ BEGIN_PROVIDER [ double precision, x_v_ij_erf_rk_cst_mu_j1b, (ao_num, ao_num, n_
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,1)
-        x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,2)
-        x_v_ij_erf_rk_cst_mu_j1b(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,3)
+        x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,1) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,1)
+        x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,2) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,2)
+        x_v_ij_erf_rk_cst_mu_env(j,i,ipoint,3) = x_v_ij_erf_rk_cst_mu_env(i,j,ipoint,3)
       enddo
     enddo
   enddo
 
   call wall_time(wall1)
-  print*, ' wall time for x_v_ij_erf_rk_cst_mu_j1b =', wall1 - wall0
+  print*, ' wall time for x_v_ij_erf_rk_cst_mu_env (min) =', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_fit, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
   !
   END_DOC
 
@@ -214,23 +215,23 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
 
   double precision, external :: overlap_gauss_r12_ao_with1s
 
-  print*, ' providing v_ij_u_cst_mu_j1b_fit ...'
+  print*, ' providing v_ij_u_cst_mu_env_fit ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
+  provide mu_erf final_grid_points env_expo
   PROVIDE ng_fit_jast expo_gauss_j_mu_x coef_gauss_j_mu_x
-  PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
+  PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
 
-  v_ij_u_cst_mu_j1b_fit = 0.d0
+  v_ij_u_cst_mu_env_fit = 0.d0
 
   !$OMP PARALLEL DEFAULT (NONE)                                      &
   !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, coef, beta, B_center, &
   !$OMP          coef_fit, expo_fit, int_fit, tmp)                   & 
-  !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b2_size, & 
+  !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_size, & 
   !$OMP          final_grid_points, ng_fit_jast,                     &
   !$OMP          expo_gauss_j_mu_x, coef_gauss_j_mu_x,               &
-  !$OMP          List_all_comb_b2_coef, List_all_comb_b2_expo,       & 
-  !$OMP          List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_fit)
+  !$OMP          List_env1s_coef, List_env1s_expo,       & 
+  !$OMP          List_env1s_cent, v_ij_u_cst_mu_env_fit)
   !$OMP DO
   do ipoint = 1, n_points_final_grid
     r(1) = final_grid_points(1,ipoint)
@@ -247,11 +248,11 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
 
           ! ---
 
-          coef        = List_all_comb_b2_coef  (1)
-          beta        = List_all_comb_b2_expo  (1)
-          B_center(1) = List_all_comb_b2_cent(1,1)
-          B_center(2) = List_all_comb_b2_cent(2,1)
-          B_center(3) = List_all_comb_b2_cent(3,1)
+          coef        = List_env1s_coef  (1)
+          beta        = List_env1s_expo  (1)
+          B_center(1) = List_env1s_cent(1,1)
+          B_center(2) = List_env1s_cent(2,1)
+          B_center(3) = List_env1s_cent(3,1)
 
           int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
 
@@ -259,14 +260,14 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
 
           ! ---
 
-          do i_1s = 2, List_all_comb_b2_size
+          do i_1s = 2, List_env1s_size
 
-            coef        = List_all_comb_b2_coef  (i_1s)
+            coef        = List_env1s_coef  (i_1s)
             if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-            beta        = List_all_comb_b2_expo  (i_1s)
-            B_center(1) = List_all_comb_b2_cent(1,i_1s)
-            B_center(2) = List_all_comb_b2_cent(2,i_1s)
-            B_center(3) = List_all_comb_b2_cent(3,i_1s)
+            beta        = List_env1s_expo  (i_1s)
+            B_center(1) = List_env1s_cent(1,i_1s)
+            B_center(2) = List_env1s_cent(2,i_1s)
+            B_center(3) = List_env1s_cent(3,i_1s)
 
             int_fit = overlap_gauss_r12_ao_with1s(B_center, beta, r, expo_fit, i, j)
 
@@ -277,7 +278,7 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
 
         enddo
 
-        v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = tmp
+        v_ij_u_cst_mu_env_fit(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -287,23 +288,23 @@ BEGIN_PROVIDER [ double precision, v_ij_u_cst_mu_j1b_fit, (ao_num, ao_num, n_poi
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        v_ij_u_cst_mu_j1b_fit(j,i,ipoint) = v_ij_u_cst_mu_j1b_fit(i,j,ipoint)
+        v_ij_u_cst_mu_env_fit(j,i,ipoint) = v_ij_u_cst_mu_env_fit(i,j,ipoint)
       enddo
     enddo
   enddo
  
   call wall_time(wall1)
-  print*, ' wall time for v_ij_u_cst_mu_j1b_fit', wall1 - wall0
+  print*, ' wall time for v_ij_u_cst_mu_env_fit (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_an_old, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
   !
   END_DOC
 
@@ -322,24 +323,24 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
   double precision, external :: overlap_gauss_r12_ao_with1s
   double precision, external :: NAI_pol_mult_erf_ao_with1s
 
-  print*, ' providing v_ij_u_cst_mu_j1b_an_old ...'
+  print*, ' providing v_ij_u_cst_mu_env_an_old ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
-  PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
+  provide mu_erf final_grid_points env_expo
+  PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
 
   ct = inv_sq_pi_2 / mu_erf
 
-  v_ij_u_cst_mu_j1b_an_old = 0.d0
+  v_ij_u_cst_mu_env_an_old = 0.d0
 
   !$OMP PARALLEL DEFAULT (NONE)                                      &
   !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center,        &
   !$OMP          r1_2, tmp, int_c1, int_e1, int_o, int_c2,           &
   !$OMP          int_e2, int_c3, int_e3)                             &
-  !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b2_size, & 
+  !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_size, & 
   !$OMP          final_grid_points, mu_erf, ct,                      &
-  !$OMP          List_all_comb_b2_coef, List_all_comb_b2_expo,       & 
-  !$OMP          List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an_old)
+  !$OMP          List_env1s_coef, List_env1s_expo,       & 
+  !$OMP          List_env1s_cent, v_ij_u_cst_mu_env_an_old)
   !$OMP DO
   do ipoint = 1, n_points_final_grid
 
@@ -353,11 +354,11 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
 
         ! ---
 
-        coef        = List_all_comb_b2_coef  (1)
-        beta        = List_all_comb_b2_expo  (1)
-        B_center(1) = List_all_comb_b2_cent(1,1)
-        B_center(2) = List_all_comb_b2_cent(2,1)
-        B_center(3) = List_all_comb_b2_cent(3,1)
+        coef        = List_env1s_coef  (1)
+        beta        = List_env1s_expo  (1)
+        B_center(1) = List_env1s_cent(1,1)
+        B_center(2) = List_env1s_cent(2,1)
+        B_center(3) = List_env1s_cent(3,1)
 
         int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r)
         int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
@@ -379,14 +380,14 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
 
         ! ---
 
-        do i_1s = 2, List_all_comb_b2_size
+        do i_1s = 2, List_env1s_size
 
-          coef        = List_all_comb_b2_coef  (i_1s)
+          coef        = List_env1s_coef  (i_1s)
           if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-          beta        = List_all_comb_b2_expo  (i_1s)
-          B_center(1) = List_all_comb_b2_cent(1,i_1s)
-          B_center(2) = List_all_comb_b2_cent(2,i_1s)
-          B_center(3) = List_all_comb_b2_cent(3,i_1s)
+          beta        = List_env1s_expo  (i_1s)
+          B_center(1) = List_env1s_cent(1,i_1s)
+          B_center(2) = List_env1s_cent(2,i_1s)
+          B_center(3) = List_env1s_cent(3,i_1s)
 
           int_c1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r)
           int_e1 = NAI_pol_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r)
@@ -410,7 +411,7 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
 
         ! ---
 
-        v_ij_u_cst_mu_j1b_an_old(j,i,ipoint) = tmp
+        v_ij_u_cst_mu_env_an_old(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -420,23 +421,23 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an_old, (ao_num, ao_num, n_p
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        v_ij_u_cst_mu_j1b_an_old(j,i,ipoint) = v_ij_u_cst_mu_j1b_an_old(i,j,ipoint)
+        v_ij_u_cst_mu_env_an_old(j,i,ipoint) = v_ij_u_cst_mu_env_an_old(i,j,ipoint)
       enddo
     enddo
   enddo
  
   call wall_time(wall1)
-  print*, ' wall time for v_ij_u_cst_mu_j1b_an_old', wall1 - wall0
+  print*, ' wall time for v_ij_u_cst_mu_env_an_old (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 
 ! ---
 
-BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_points_final_grid)]
+BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_env_an, (ao_num, ao_num, n_points_final_grid)]
 
   BEGIN_DOC
   !
-  ! int dr2 phi_i(r2) phi_j(r2) 1s_j1b(r2) u(mu, r12)
+  ! int dr2 phi_i(r2) phi_j(r2) 1s_env(r2) u(mu, r12)
   !
   END_DOC
 
@@ -454,23 +455,23 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
   double precision, external :: overlap_gauss_r12_ao_with1s
   double precision, external :: NAI_pol_mult_erf_ao_with1s
 
-  print*, ' providing v_ij_u_cst_mu_j1b_an ...'
+  print*, ' providing v_ij_u_cst_mu_env_an ...'
   call wall_time(wall0)
 
-  provide mu_erf final_grid_points j1b_pen
-  PROVIDE List_all_comb_b2_size List_all_comb_b2_coef List_all_comb_b2_expo List_all_comb_b2_cent
+  provide mu_erf final_grid_points env_expo
+  PROVIDE List_env1s_size List_env1s_coef List_env1s_expo List_env1s_cent
 
   ct = inv_sq_pi_2 / mu_erf
 
-  v_ij_u_cst_mu_j1b_an = 0.d0
+  v_ij_u_cst_mu_env_an = 0.d0
 
   !$OMP PARALLEL DEFAULT (NONE)                                      &
   !$OMP PRIVATE (ipoint, i, j, i_1s, r, coef, beta, B_center,        &
   !$OMP          r1_2, tmp, int_c, int_e, int_o)                     &
-  !$OMP SHARED  (n_points_final_grid, ao_num, List_all_comb_b2_size, & 
+  !$OMP SHARED  (n_points_final_grid, ao_num, List_env1s_size, & 
   !$OMP          final_grid_points, mu_erf, ct,                      &
-  !$OMP          List_all_comb_b2_coef, List_all_comb_b2_expo,       & 
-  !$OMP          List_all_comb_b2_cent, v_ij_u_cst_mu_j1b_an)
+  !$OMP          List_env1s_coef, List_env1s_expo,       & 
+  !$OMP          List_env1s_cent, v_ij_u_cst_mu_env_an)
   !$OMP DO
   do ipoint = 1, n_points_final_grid
 
@@ -484,11 +485,11 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
 
         ! ---
 
-        coef        = List_all_comb_b2_coef  (1)
-        beta        = List_all_comb_b2_expo  (1)
-        B_center(1) = List_all_comb_b2_cent(1,1)
-        B_center(2) = List_all_comb_b2_cent(2,1)
-        B_center(3) = List_all_comb_b2_cent(3,1)
+        coef        = List_env1s_coef  (1)
+        beta        = List_env1s_expo  (1)
+        B_center(1) = List_env1s_cent(1,1)
+        B_center(2) = List_env1s_cent(2,1)
+        B_center(3) = List_env1s_cent(3,1)
 
         call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r, int_c)
         call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
@@ -504,14 +505,14 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
 
         ! ---
 
-        do i_1s = 2, List_all_comb_b2_size
+        do i_1s = 2, List_env1s_size
 
-          coef        = List_all_comb_b2_coef  (i_1s)
+          coef        = List_env1s_coef  (i_1s)
           if(dabs(coef) .lt. 1d-15) cycle ! beta = 0.0
-          beta        = List_all_comb_b2_expo  (i_1s)
-          B_center(1) = List_all_comb_b2_cent(1,i_1s)
-          B_center(2) = List_all_comb_b2_cent(2,i_1s)
-          B_center(3) = List_all_comb_b2_cent(3,i_1s)
+          beta        = List_env1s_expo  (i_1s)
+          B_center(1) = List_env1s_cent(1,i_1s)
+          B_center(2) = List_env1s_cent(2,i_1s)
+          B_center(3) = List_env1s_cent(3,i_1s)
 
           call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r, int_c)
           call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_e)
@@ -529,7 +530,7 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
 
         ! ---
 
-        v_ij_u_cst_mu_j1b_an(j,i,ipoint) = tmp
+        v_ij_u_cst_mu_env_an(j,i,ipoint) = tmp
       enddo
     enddo
   enddo
@@ -539,13 +540,13 @@ BEGIN_PROVIDER [double precision, v_ij_u_cst_mu_j1b_an, (ao_num, ao_num, n_point
   do ipoint = 1, n_points_final_grid
     do i = 2, ao_num
       do j = 1, i-1
-        v_ij_u_cst_mu_j1b_an(j,i,ipoint) = v_ij_u_cst_mu_j1b_an(i,j,ipoint)
+        v_ij_u_cst_mu_env_an(j,i,ipoint) = v_ij_u_cst_mu_env_an(i,j,ipoint)
       enddo
     enddo
   enddo
  
   call wall_time(wall1)
-  print*, ' wall time for v_ij_u_cst_mu_j1b_an', wall1 - wall0
+  print*, ' wall time for v_ij_u_cst_mu_env_an (min) = ', (wall1 - wall0) / 60.d0
 
 END_PROVIDER 
 

plugins/local/ao_many_one_e_ints/lin_fc_rsdft.irp.f

@@ -0,0 +1,574 @@
+
+! ---
+
+ BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_0, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_x, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_y, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_z, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du_2, (ao_num, ao_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! Ir2_Mu_long_Du_0 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12]
+  !
+  ! Ir2_Mu_long_Du_x = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * x2
+  ! Ir2_Mu_long_Du_y = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * y2
+  ! Ir2_Mu_long_Du_z = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * z2
+  !
+  ! Ir2_Mu_long_Du_2 = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) [(1 - erf(mu r_12) / r_12] * r2^2
+  !
+  END_DOC
+
+  implicit none
+
+  integer          :: i, j, ipoint, i_1s
+  double precision :: r(3), int_clb(7), int_erf(7)
+  double precision :: c_1s, e_1s, R_1s(3)
+  double precision :: tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2
+  double precision :: wall0, wall1
+
+  PROVIDE mu_erf
+  PROVIDE final_grid_points
+  PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
+
+
+  print *, ' providing Ir2_Mu_long_Du ...'
+  call wall_time(wall0)
+
+  !$OMP PARALLEL DEFAULT (NONE)                                             &
+  !$OMP PRIVATE (ipoint, i, j, i_1s, r, c_1s, e_1s, R_1s, int_erf, int_clb, &
+  !$OMP         tmp_Du_0, tmp_Du_x, tmp_Du_y, tmp_Du_z, tmp_Du_2)           & 
+  !$OMP SHARED  (n_points_final_grid, ao_num, final_grid_points, mu_erf,    &
+  !$OMP          List_env1s_size, List_env1s_expo,                          &
+  !$OMP          List_env1s_coef, List_env1s_cent,                          &
+  !$OMP          Ir2_Mu_long_Du_0, Ir2_Mu_long_Du_x,                        &
+  !$OMP          Ir2_Mu_long_Du_y, Ir2_Mu_long_Du_z,                        &
+  !$OMP          Ir2_Mu_long_Du_2)
+  !$OMP DO
+  do ipoint = 1, n_points_final_grid
+
+    r(1) = final_grid_points(1,ipoint)
+    r(2) = final_grid_points(2,ipoint)
+    r(3) = final_grid_points(3,ipoint)
+
+    do i = 1, ao_num
+      do j = i, ao_num
+
+        call NAI_pol_012_mult_erf_ao(i, j,  1.d+9, r, int_clb)
+        call NAI_pol_012_mult_erf_ao(i, j, mu_erf, r, int_erf)
+
+        tmp_Du_0 = int_clb(1) - int_erf(1)
+        tmp_Du_x = int_clb(2) - int_erf(2)
+        tmp_Du_y = int_clb(3) - int_erf(3)
+        tmp_Du_z = int_clb(4) - int_erf(4)
+        tmp_Du_2 = int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)
+
+        do i_1s = 2, List_env1s_size
+
+          e_1s    = List_env1s_expo(i_1s)
+          c_1s    = List_env1s_coef(i_1s)
+          R_1s(1) = List_env1s_cent(1,i_1s)
+          R_1s(2) = List_env1s_cent(2,i_1s)
+          R_1s(3) = List_env1s_cent(3,i_1s)
+
+          call NAI_pol_012_mult_erf_ao_with1s(i, j, e_1s, R_1s,  1.d+9, r, int_clb)
+          call NAI_pol_012_mult_erf_ao_with1s(i, j, e_1s, R_1s, mu_erf, r, int_erf)
+
+          tmp_Du_0 = tmp_Du_0 + c_1s * (int_clb(1) - int_erf(1))
+          tmp_Du_x = tmp_Du_x + c_1s * (int_clb(2) - int_erf(2))
+          tmp_Du_y = tmp_Du_y + c_1s * (int_clb(3) - int_erf(3))
+          tmp_Du_z = tmp_Du_z + c_1s * (int_clb(4) - int_erf(4))
+          tmp_Du_2 = tmp_Du_2 + c_1s * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
+        enddo
+
+        Ir2_Mu_long_Du_0(j,i,ipoint) = tmp_Du_0
+        Ir2_Mu_long_Du_x(j,i,ipoint) = tmp_Du_x
+        Ir2_Mu_long_Du_y(j,i,ipoint) = tmp_Du_y
+        Ir2_Mu_long_Du_z(j,i,ipoint) = tmp_Du_z
+        Ir2_Mu_long_Du_2(j,i,ipoint) = tmp_Du_2
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  do ipoint = 1, n_points_final_grid
+    do i = 2, ao_num
+      do j = 1, i-1
+        Ir2_Mu_long_Du_0(j,i,ipoint) = Ir2_Mu_long_Du_0(i,j,ipoint)
+        Ir2_Mu_long_Du_x(j,i,ipoint) = Ir2_Mu_long_Du_x(i,j,ipoint)
+        Ir2_Mu_long_Du_y(j,i,ipoint) = Ir2_Mu_long_Du_y(i,j,ipoint)
+        Ir2_Mu_long_Du_z(j,i,ipoint) = Ir2_Mu_long_Du_z(i,j,ipoint)
+        Ir2_Mu_long_Du_2(j,i,ipoint) = Ir2_Mu_long_Du_2(i,j,ipoint)
+      enddo
+    enddo
+  enddo
+ 
+  call wall_time(wall1)
+  print*, ' wall time for Ir2_Mu_long_Du (min) = ', (wall1 - wall0) / 60.d0
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du, (ao_num, ao_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! Ir2_Mu_gauss_Du = int dr2 phi_i(r2) phi_j(r2) fc_env(r2) e^{-(mu r_12)^2}
+  !
+  END_DOC
+
+  implicit none
+
+  integer                    :: i, j, ipoint, i_1s
+  double precision           :: r(3)
+  double precision           :: coef, beta, B_center(3)
+  double precision           :: tmp_Du
+  double precision           :: mu_sq, dx, dy, dz, tmp_arg, rmu_sq(3)
+  double precision           :: e_1s, c_1s, R_1s(3)
+  double precision           :: wall0, wall1
+
+  double precision, external :: overlap_gauss_r12_ao
+
+  PROVIDE mu_erf
+  PROVIDE final_grid_points
+  PROVIDE List_env1s_size List_env1s_expo List_env1s_coef List_env1s_cent
+
+
+  print *, ' providing Ir2_Mu_gauss_Du ...'
+  call wall_time(wall0)
+
+  mu_sq = mu_erf * mu_erf
+
+  !$OMP PARALLEL DEFAULT (NONE)                                         &
+  !$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef,      &
+  !$OMP         rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du)       &
+  !$OMP SHARED  (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
+  !$OMP          List_env1s_size, List_env1s_expo,                      &
+  !$OMP          List_env1s_coef, List_env1s_cent,                      &
+  !$OMP          Ir2_Mu_gauss_Du)
+  !$OMP DO
+  do ipoint = 1, n_points_final_grid
+
+    r(1) = final_grid_points(1,ipoint)
+    r(2) = final_grid_points(2,ipoint)
+    r(3) = final_grid_points(3,ipoint)
+
+    rmu_sq(1) = mu_sq * r(1)
+    rmu_sq(2) = mu_sq * r(2)
+    rmu_sq(3) = mu_sq * r(3)
+
+    do i = 1, ao_num
+      do j = i, ao_num
+
+        tmp_Du = overlap_gauss_r12_ao(r, mu_sq, j, i)
+
+        do i_1s = 2, List_env1s_size
+
+          e_1s    = List_env1s_expo(i_1s)
+          c_1s    = List_env1s_coef(i_1s)
+          R_1s(1) = List_env1s_cent(1,i_1s)
+          R_1s(2) = List_env1s_cent(2,i_1s)
+          R_1s(3) = List_env1s_cent(3,i_1s)
+
+          dx = r(1) - R_1s(1)
+          dy = r(2) - R_1s(2)
+          dz = r(3) - R_1s(3)
+
+          beta        = mu_sq + e_1s
+          tmp_arg     = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
+          coef        = c_1s * dexp(-tmp_arg)
+          B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
+          B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
+          B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
+
+          tmp_Du += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
+        enddo
+
+        Ir2_Mu_gauss_Du(j,i,ipoint) = tmp_Du
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  do ipoint = 1, n_points_final_grid
+    do i = 2, ao_num
+      do j = 1, i-1
+
+        Ir2_Mu_gauss_Du(j,i,ipoint) = Ir2_Mu_gauss_Du(i,j,ipoint)
+      enddo
+    enddo
+  enddo
+ 
+  call wall_time(wall1)
+  print*, ' wall time for Ir2_Mu_gauss_Du (min) = ', (wall1 - wall0) / 60.d0
+
+END_PROVIDER 
+
+! ---
+
+ BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_0, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_x, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_y, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_z, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_long_Du2_2, (ao_num, ao_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! Ir2_Mu_long_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12]
+  !                                                                       
+  ! Ir2_Mu_long_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * x2
+  ! Ir2_Mu_long_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * y2
+  ! Ir2_Mu_long_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * z2
+  !                                                                       
+  ! Ir2_Mu_long_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12) / r_12] * r2^2
+  !
+  END_DOC
+
+  implicit none
+
+  integer          :: i, j, ipoint, i_1s
+  double precision :: r(3), int_clb(7), int_erf(7)
+  double precision :: coef, beta, B_center(3)
+  double precision :: tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2
+  double precision :: mu_sq, tmp_arg, dx, dy, dz, rmu_sq(3)
+  double precision :: e_1s, c_1s, R_1s(3)
+  double precision :: wall0, wall1
+
+
+  PROVIDE mu_erf
+  PROVIDE final_grid_points
+  PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
+
+  print *, ' providing Ir2_Mu_long_Du2 ...'
+  call wall_time(wall0)
+
+  mu_sq = mu_erf * mu_erf
+
+  !$OMP PARALLEL DEFAULT (NONE)                                          &
+  !$OMP PRIVATE (ipoint, i, j, i_1s, r, rmu_sq, dx, dy, dz,              &
+  !$OMP         e_1s, c_1s, R_1s, tmp_arg, coef, beta, B_center,         &
+  !$OMP         int_erf, int_clb,                                        &
+  !$OMP         tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2)   & 
+  !$OMP SHARED  (n_points_final_grid, ao_num, final_grid_points, mu_sq,  &
+  !$OMP          mu_erf, List_env1s_square_size, List_env1s_square_expo, &
+  !$OMP          List_env1s_square_coef, List_env1s_square_cent,         &
+  !$OMP          Ir2_Mu_long_Du2_0, Ir2_Mu_long_Du2_x,                   &
+  !$OMP          Ir2_Mu_long_Du2_y, Ir2_Mu_long_Du2_z,                   &
+  !$OMP          Ir2_Mu_long_Du2_2)
+  !$OMP DO
+  do ipoint = 1, n_points_final_grid
+
+    r(1) = final_grid_points(1,ipoint)
+    r(2) = final_grid_points(2,ipoint)
+    r(3) = final_grid_points(3,ipoint)
+
+    rmu_sq(1) = mu_sq * r(1)
+    rmu_sq(2) = mu_sq * r(2)
+    rmu_sq(3) = mu_sq * r(3)
+
+    do i = 1, ao_num
+      do j = i, ao_num
+
+        call NAI_pol_012_mult_erf_ao_with1s(i, j, mu_sq, r,  1.d+9, r, int_clb)
+        call NAI_pol_012_mult_erf_ao_with1s(i, j, mu_sq, r, mu_erf, r, int_erf)
+
+        tmp_Du2_0 = int_clb(1) - int_erf(1)
+        tmp_Du2_x = int_clb(2) - int_erf(2)
+        tmp_Du2_y = int_clb(3) - int_erf(3)
+        tmp_Du2_z = int_clb(4) - int_erf(4)
+        tmp_Du2_2 = int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7)
+
+        do i_1s = 2, List_env1s_square_size
+
+          e_1s    = List_env1s_square_expo(i_1s)
+          c_1s    = List_env1s_square_coef(i_1s)
+          R_1s(1) = List_env1s_square_cent(1,i_1s)
+          R_1s(2) = List_env1s_square_cent(2,i_1s)
+          R_1s(3) = List_env1s_square_cent(3,i_1s)
+
+          dx = r(1) - R_1s(1)
+          dy = r(2) - R_1s(2)
+          dz = r(3) - R_1s(3)
+
+          beta        = mu_sq + e_1s
+          tmp_arg     = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
+          coef        = c_1s * dexp(-tmp_arg)
+          B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
+          B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
+          B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
+
+          call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center,  1.d+9, r, int_clb)
+          call NAI_pol_012_mult_erf_ao_with1s(i, j, beta, B_center, mu_erf, r, int_erf)
+
+          tmp_Du2_0 = tmp_Du2_0 + coef * (int_clb(1) - int_erf(1))
+          tmp_Du2_x = tmp_Du2_x + coef * (int_clb(2) - int_erf(2))
+          tmp_Du2_y = tmp_Du2_y + coef * (int_clb(3) - int_erf(3))
+          tmp_Du2_z = tmp_Du2_z + coef * (int_clb(4) - int_erf(4))
+          tmp_Du2_2 = tmp_Du2_2 + coef * (int_clb(5) + int_clb(6) + int_clb(7) - int_erf(5) - int_erf(6) - int_erf(7))
+        enddo
+
+        Ir2_Mu_long_Du2_0(j,i,ipoint) = tmp_Du2_0
+        Ir2_Mu_long_Du2_x(j,i,ipoint) = tmp_Du2_x
+        Ir2_Mu_long_Du2_y(j,i,ipoint) = tmp_Du2_y
+        Ir2_Mu_long_Du2_z(j,i,ipoint) = tmp_Du2_z
+        Ir2_Mu_long_Du2_2(j,i,ipoint) = tmp_Du2_2
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  do ipoint = 1, n_points_final_grid
+    do i = 2, ao_num
+      do j = 1, i-1
+        Ir2_Mu_long_Du2_0(j,i,ipoint) = Ir2_Mu_long_Du2_0(i,j,ipoint)
+        Ir2_Mu_long_Du2_x(j,i,ipoint) = Ir2_Mu_long_Du2_x(i,j,ipoint)
+        Ir2_Mu_long_Du2_y(j,i,ipoint) = Ir2_Mu_long_Du2_y(i,j,ipoint)
+        Ir2_Mu_long_Du2_z(j,i,ipoint) = Ir2_Mu_long_Du2_z(i,j,ipoint)
+        Ir2_Mu_long_Du2_2(j,i,ipoint) = Ir2_Mu_long_Du2_2(i,j,ipoint)
+      enddo
+    enddo
+  enddo
+ 
+  call wall_time(wall1)
+  print*, ' wall time for Ir2_Mu_long_Du2 (min) = ', (wall1 - wall0) / 60.d0
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, Ir2_Mu_gauss_Du2, (ao_num, ao_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! Ir2_Mu_gauss_Du2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 e^{-(mu r_12)^2}
+  !
+  END_DOC
+
+  implicit none
+
+  integer                    :: i, j, ipoint, i_1s
+  double precision           :: r(3)
+  double precision           :: coef, beta, B_center(3)
+  double precision           :: tmp_Du2
+  double precision           :: mu_sq, dx, dy, dz, tmp_arg, rmu_sq(3)
+  double precision           :: e_1s, c_1s, R_1s(3)
+  double precision           :: wall0, wall1
+
+  double precision, external :: overlap_gauss_r12_ao
+
+  PROVIDE mu_erf
+  PROVIDE final_grid_points
+  PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
+
+
+  print *, ' providing Ir2_Mu_gauss_Du2 ...'
+  call wall_time(wall0)
+
+  mu_sq = 2.d0 * mu_erf * mu_erf
+
+  !$OMP PARALLEL DEFAULT (NONE)                                         &
+  !$OMP PRIVATE (ipoint, i, j, i_1s, dx, dy, dz, r, tmp_arg, coef,      &
+  !$OMP         rmu_sq, e_1s, c_1s, R_1s, beta, B_center, tmp_Du2)      &
+  !$OMP SHARED  (n_points_final_grid, ao_num, final_grid_points, mu_sq, &
+  !$OMP          List_env1s_square_size, List_env1s_square_expo,        &
+  !$OMP          List_env1s_square_coef, List_env1s_square_cent,        &
+  !$OMP          Ir2_Mu_gauss_Du2)
+  !$OMP DO
+  do ipoint = 1, n_points_final_grid
+
+    r(1) = final_grid_points(1,ipoint)
+    r(2) = final_grid_points(2,ipoint)
+    r(3) = final_grid_points(3,ipoint)
+
+    rmu_sq(1) = mu_sq * r(1)
+    rmu_sq(2) = mu_sq * r(2)
+    rmu_sq(3) = mu_sq * r(3)
+
+    do i = 1, ao_num
+      do j = i, ao_num
+
+        tmp_Du2 = overlap_gauss_r12_ao(r, mu_sq, j, i)
+
+        do i_1s = 2, List_env1s_square_size
+
+          e_1s    = List_env1s_square_expo(i_1s)
+          c_1s    = List_env1s_square_coef(i_1s)
+          R_1s(1) = List_env1s_square_cent(1,i_1s)
+          R_1s(2) = List_env1s_square_cent(2,i_1s)
+          R_1s(3) = List_env1s_square_cent(3,i_1s)
+
+          dx = r(1) - R_1s(1)
+          dy = r(2) - R_1s(2)
+          dz = r(3) - R_1s(3)
+
+          beta        = mu_sq + e_1s
+          tmp_arg     = mu_sq * e_1s * (dx*dx + dy*dy + dz*dz) / beta
+          coef        = c_1s * dexp(-tmp_arg)
+          B_center(1) = (rmu_sq(1) + e_1s * R_1s(1)) / beta
+          B_center(2) = (rmu_sq(2) + e_1s * R_1s(2)) / beta
+          B_center(3) = (rmu_sq(3) + e_1s * R_1s(3)) / beta
+
+          tmp_Du2 += coef * overlap_gauss_r12_ao(B_center, beta, j, i)
+        enddo
+
+        Ir2_Mu_gauss_Du2(j,i,ipoint) = tmp_Du2
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  do ipoint = 1, n_points_final_grid
+    do i = 2, ao_num
+      do j = 1, i-1
+
+        Ir2_Mu_gauss_Du2(j,i,ipoint) = Ir2_Mu_gauss_Du2(i,j,ipoint)
+      enddo
+    enddo
+  enddo
+ 
+  call wall_time(wall1)
+  print*, ' wall time for Ir2_Mu_gauss_Du2 (min) = ', (wall1 - wall0) / 60.d0
+
+END_PROVIDER 
+
+! ---
+
+ BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_0, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_x, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_y, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_z, (ao_num, ao_num, n_points_final_grid)]
+&BEGIN_PROVIDER [double precision, Ir2_Mu_short_Du2_2, (ao_num, ao_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! Ir2_Mu_short_Du2_0 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2
+  !
+  ! Ir2_Mu_short_Du2_x = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * x2
+  ! Ir2_Mu_short_Du2_y = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * y2
+  ! Ir2_Mu_short_Du2_z = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * z2
+  !
+  ! Ir2_Mu_short_Du2_2 = int dr2 phi_i(r2) phi_j(r2) [fc_env(r2)]^2 [(1 - erf(mu r_12)]^2 * r2^2
+  !
+  END_DOC
+
+  implicit none
+
+  integer          :: i, j, ipoint, i_1s, i_fit
+  double precision :: r(3), ints(7)
+  double precision :: coef, beta, B_center(3)
+  double precision :: tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2
+  double precision :: tmp_arg, dx, dy, dz
+  double precision :: expo_fit, coef_fit, e_1s, c_1s, R_1s(3)
+  double precision :: wall0, wall1
+
+  PROVIDE final_grid_points
+  PROVIDE List_env1s_square_size List_env1s_square_expo List_env1s_square_coef List_env1s_square_cent
+  PROVIDE ng_fit_jast expo_gauss_1_erf_x_2 coef_gauss_1_erf_x_2
+
+  print *, ' providing Ir2_Mu_short_Du2 ...'
+  call wall_time(wall0)
+
+  !$OMP PARALLEL DEFAULT (NONE)                                           &
+  !$OMP PRIVATE (ipoint, i, j, i_1s, i_fit, r, dx, dy, dz,                &
+  !$OMP         expo_fit, coef_fit, e_1s, c_1s, R_1s,                     &
+  !$OMP         tmp_arg, coef, beta, B_center, ints,                      &
+  !$OMP         tmp_Du2_0, tmp_Du2_x, tmp_Du2_y, tmp_Du2_z, tmp_Du2_2)    &
+  !$OMP SHARED  (n_points_final_grid, ao_num, final_grid_points,          &
+  !$OMP          ng_fit_jast, expo_gauss_1_erf_x_2, coef_gauss_1_erf_x_2, &
+  !$OMP          List_env1s_square_size, List_env1s_square_expo,          &
+  !$OMP          List_env1s_square_coef, List_env1s_square_cent,          &
+  !$OMP          Ir2_Mu_short_Du2_0, Ir2_Mu_short_Du2_x,                  &
+  !$OMP          Ir2_Mu_short_Du2_y, Ir2_Mu_short_Du2_z,                  &
+  !$OMP          Ir2_Mu_short_Du2_2)
+  !$OMP DO
+  do ipoint = 1, n_points_final_grid
+
+    r(1) = final_grid_points(1,ipoint)
+    r(2) = final_grid_points(2,ipoint)
+    r(3) = final_grid_points(3,ipoint)
+
+    do i = 1, ao_num
+      do j = i, ao_num
+
+        tmp_Du2_0 = 0.d0
+        tmp_Du2_x = 0.d0
+        tmp_Du2_y = 0.d0
+        tmp_Du2_z = 0.d0
+        tmp_Du2_2 = 0.d0
+        do i_fit = 1, ng_fit_jast
+
+          expo_fit = expo_gauss_1_erf_x_2(i_fit)
+          coef_fit = coef_gauss_1_erf_x_2(i_fit)
+
+          call overlap_gauss_r12_ao_012(r, expo_fit, i, j, ints)
+
+          tmp_Du2_0 += coef_fit * ints(1)
+          tmp_Du2_x += coef_fit * ints(2)
+          tmp_Du2_y += coef_fit * ints(3)
+          tmp_Du2_z += coef_fit * ints(4)
+          tmp_Du2_2 += coef_fit * (ints(5) + ints(6) + ints(7))
+
+          do i_1s = 2, List_env1s_square_size
+
+            e_1s    = List_env1s_square_expo(i_1s)
+            c_1s    = List_env1s_square_coef(i_1s)
+            R_1s(1) = List_env1s_square_cent(1,i_1s)
+            R_1s(2) = List_env1s_square_cent(2,i_1s)
+            R_1s(3) = List_env1s_square_cent(3,i_1s)
+
+            dx = r(1) - R_1s(1)
+            dy = r(2) - R_1s(2)
+            dz = r(3) - R_1s(3)
+
+            beta        = expo_fit + e_1s
+            tmp_arg     = expo_fit * e_1s * (dx*dx + dy*dy + dz*dz) / beta
+            coef        = coef_fit * c_1s * dexp(-tmp_arg)
+            B_center(1) = (expo_fit * r(1) + e_1s * R_1s(1)) / beta
+            B_center(2) = (expo_fit * r(2) + e_1s * R_1s(2)) / beta
+            B_center(3) = (expo_fit * r(3) + e_1s * R_1s(3)) / beta
+
+            call overlap_gauss_r12_ao_012(B_center, beta, i, j, ints)
+
+            tmp_Du2_0 += coef * ints(1)
+            tmp_Du2_x += coef * ints(2)
+            tmp_Du2_y += coef * ints(3)
+            tmp_Du2_z += coef * ints(4)
+            tmp_Du2_2 += coef * (ints(5) + ints(6) + ints(7))
+          enddo ! i_1s
+        enddo ! i_fit
+
+        Ir2_Mu_short_Du2_0(j,i,ipoint) = tmp_Du2_0
+        Ir2_Mu_short_Du2_x(j,i,ipoint) = tmp_Du2_x
+        Ir2_Mu_short_Du2_y(j,i,ipoint) = tmp_Du2_y
+        Ir2_Mu_short_Du2_z(j,i,ipoint) = tmp_Du2_z
+        Ir2_Mu_short_Du2_2(j,i,ipoint) = tmp_Du2_2
+      enddo ! j
+    enddo ! i
+  enddo ! ipoint
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  do ipoint = 1, n_points_final_grid
+    do i = 2, ao_num
+      do j = 1, i-1
+        Ir2_Mu_short_Du2_0(j,i,ipoint) = Ir2_Mu_short_Du2_0(i,j,ipoint)
+        Ir2_Mu_short_Du2_x(j,i,ipoint) = Ir2_Mu_short_Du2_x(i,j,ipoint)
+        Ir2_Mu_short_Du2_y(j,i,ipoint) = Ir2_Mu_short_Du2_y(i,j,ipoint)
+        Ir2_Mu_short_Du2_z(j,i,ipoint) = Ir2_Mu_short_Du2_z(i,j,ipoint)
+        Ir2_Mu_short_Du2_2(j,i,ipoint) = Ir2_Mu_short_Du2_2(i,j,ipoint)
+      enddo
+    enddo
+  enddo
+ 
+  call wall_time(wall1)
+  print*, ' wall time for Ir2_Mu_short_Du2 (min) = ', (wall1 - wall0) / 60.d0
+
+END_PROVIDER 
+
+! ---
+

plugins/local/ao_many_one_e_ints/listj1b.irp.f

@@ -1,366 +0,0 @@
-
-! ---
-
-BEGIN_PROVIDER [integer, List_all_comb_b2_size]
-
-  implicit none
-
-  PROVIDE j1b_type
-
-  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
-
-    List_all_comb_b2_size = 2**nucl_num
-
-  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
-
-    List_all_comb_b2_size = nucl_num + 1
-
-  else 
-
-    print *, 'j1b_type = ', j1b_type, 'is not implemented'
-    stop
-
-  endif
-
-  print *, ' nb of linear terms in the envelope is ', List_all_comb_b2_size
-
-END_PROVIDER
-
-! ---
-
-BEGIN_PROVIDER [integer, List_all_comb_b2, (nucl_num, List_all_comb_b2_size)]
-
-  implicit none
-  integer :: i, j
-
-  if(nucl_num .gt. 32) then
-    print *, ' nucl_num = ', nucl_num, '> 32'
-    stop
-  endif
-
-  List_all_comb_b2 = 0
-
-  do i = 0, List_all_comb_b2_size-1
-    do j = 0, nucl_num-1
-      if (btest(i,j)) then
-        List_all_comb_b2(j+1,i+1) = 1
-      endif
-    enddo
-  enddo
-
-END_PROVIDER
-
-! ---
-
- BEGIN_PROVIDER [ double precision, List_all_comb_b2_coef, (   List_all_comb_b2_size)]
-&BEGIN_PROVIDER [ double precision, List_all_comb_b2_expo, (   List_all_comb_b2_size)]
-&BEGIN_PROVIDER [ double precision, List_all_comb_b2_cent, (3, List_all_comb_b2_size)]
-
-  implicit none
-  integer          :: i, j, k, phase
-  double precision :: tmp_alphaj, tmp_alphak
-  double precision :: tmp_cent_x, tmp_cent_y, tmp_cent_z
-
-  provide j1b_pen
-  provide j1b_pen_coef
-
-  List_all_comb_b2_coef = 0.d0
-  List_all_comb_b2_expo = 0.d0
-  List_all_comb_b2_cent = 0.d0
-
-  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
-
-    do i = 1, List_all_comb_b2_size
-
-      tmp_cent_x = 0.d0
-      tmp_cent_y = 0.d0
-      tmp_cent_z = 0.d0
-      do j = 1, nucl_num
-        tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
-        List_all_comb_b2_expo(i) += tmp_alphaj
-        tmp_cent_x               += tmp_alphaj * nucl_coord(j,1)
-        tmp_cent_y               += tmp_alphaj * nucl_coord(j,2)
-        tmp_cent_z               += tmp_alphaj * nucl_coord(j,3)
-      enddo
-
-      if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
-
-      List_all_comb_b2_cent(1,i) = tmp_cent_x / List_all_comb_b2_expo(i) 
-      List_all_comb_b2_cent(2,i) = tmp_cent_y / List_all_comb_b2_expo(i)
-      List_all_comb_b2_cent(3,i) = tmp_cent_z / List_all_comb_b2_expo(i)
-    enddo
-
-    ! ---
-
-    do i = 1, List_all_comb_b2_size
-
-      do j = 2, nucl_num, 1
-        tmp_alphaj = dble(List_all_comb_b2(j,i)) * j1b_pen(j)
-        do k = 1, j-1, 1
-          tmp_alphak = dble(List_all_comb_b2(k,i)) * j1b_pen(k)
-
-          List_all_comb_b2_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
-                                                                + (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
-                                                                + (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
-        enddo
-      enddo
-
-      if(List_all_comb_b2_expo(i) .lt. 1d-10) cycle
-
-      List_all_comb_b2_coef(i) = List_all_comb_b2_coef(i) / List_all_comb_b2_expo(i)
-    enddo
-
-    ! ---
-
-    do i = 1, List_all_comb_b2_size
-
-      phase = 0
-      do j = 1, nucl_num
-        phase += List_all_comb_b2(j,i)
-      enddo
-
-      List_all_comb_b2_coef(i) = (-1.d0)**dble(phase) * dexp(-List_all_comb_b2_coef(i))
-    enddo
-
-  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
-
-    List_all_comb_b2_coef(    1) = 1.d0
-    List_all_comb_b2_expo(    1) = 0.d0
-    List_all_comb_b2_cent(1:3,1) = 0.d0
-    do i = 1, nucl_num
-      List_all_comb_b2_coef(  i+1) = -1.d0 * j1b_pen_coef(i)
-      List_all_comb_b2_expo(  i+1) = j1b_pen(i)
-      List_all_comb_b2_cent(1,i+1) = nucl_coord(i,1)
-      List_all_comb_b2_cent(2,i+1) = nucl_coord(i,2)
-      List_all_comb_b2_cent(3,i+1) = nucl_coord(i,3)
-    enddo
-
-  else
-
-    print *, 'j1b_type = ', j1b_type, 'is not implemented'
-    stop
-
-  endif
-
-  !print *, ' coeff, expo & cent of list b2'
-  !do i = 1, List_all_comb_b2_size
-  !  print*, i, List_all_comb_b2_coef(i), List_all_comb_b2_expo(i)
-  !  print*, List_all_comb_b2_cent(1,i), List_all_comb_b2_cent(2,i), List_all_comb_b2_cent(3,i)
-  !enddo
-
-END_PROVIDER
-
-! ---
-
-BEGIN_PROVIDER [ integer, List_all_comb_b3_size]
-
-  implicit none
-  double precision :: tmp
-
-  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
-
-    List_all_comb_b3_size = 3**nucl_num
-
-  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
-
-    tmp                   = 0.5d0 * dble(nucl_num) * (dble(nucl_num) + 3.d0)
-    List_all_comb_b3_size = int(tmp) + 1
-
-  else
-
-    print *, 'j1b_type = ', j1b_type, 'is not implemented'
-    stop
-
-  endif
-
-  print *, ' nb of linear terms in the square of the envelope is ', List_all_comb_b3_size
-
-END_PROVIDER
-
-! ---
-
-BEGIN_PROVIDER [integer, List_all_comb_b3, (nucl_num, List_all_comb_b3_size)]
-
-  implicit none
-  integer              :: i, j, ii, jj
-  integer, allocatable :: M(:,:), p(:)
-
-  if(nucl_num .gt. 32) then
-    print *, ' nucl_num = ', nucl_num, '> 32'
-    stop
-  endif
-
-  List_all_comb_b3(:,:)                     = 0
-  List_all_comb_b3(:,List_all_comb_b3_size) = 2
-
-  allocate(p(nucl_num))
-  p = 0
-
-  do i = 2, List_all_comb_b3_size-1
-    do j = 1, nucl_num
-
-      ii = 0
-      do jj = 1, j-1, 1
-        ii = ii + p(jj) * 3**(jj-1)
-      enddo
-      p(j) = modulo(i-1-ii, 3**j) / 3**(j-1)
-
-      List_all_comb_b3(j,i) = p(j)
-    enddo
-  enddo
-
-END_PROVIDER
-
-! ---
-
- BEGIN_PROVIDER [ double precision, List_all_comb_b3_coef, (   List_all_comb_b3_size)]
-&BEGIN_PROVIDER [ double precision, List_all_comb_b3_expo, (   List_all_comb_b3_size)]
-&BEGIN_PROVIDER [ double precision, List_all_comb_b3_cent, (3, List_all_comb_b3_size)]
-
-  implicit none
-  integer          :: i, j, k, phase
-  integer          :: ii
-  double precision :: tmp_alphaj, tmp_alphak, facto
-  double precision :: tmp1, tmp2, tmp3, tmp4
-  double precision :: xi, yi, zi, xj, yj, zj
-  double precision :: dx, dy, dz, r2
-
-  provide j1b_pen
-  provide j1b_pen_coef
-
-  List_all_comb_b3_coef = 0.d0
-  List_all_comb_b3_expo = 0.d0
-  List_all_comb_b3_cent = 0.d0
-
-  if((j1b_type .eq. 3) .or. (j1b_type .eq. 103)) then
-
-    do i = 1, List_all_comb_b3_size
-
-      do j = 1, nucl_num
-        tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
-        List_all_comb_b3_expo(i)   += tmp_alphaj
-        List_all_comb_b3_cent(1,i) += tmp_alphaj * nucl_coord(j,1)
-        List_all_comb_b3_cent(2,i) += tmp_alphaj * nucl_coord(j,2)
-        List_all_comb_b3_cent(3,i) += tmp_alphaj * nucl_coord(j,3)
-
-      enddo
-
-      if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
-      ASSERT(List_all_comb_b3_expo(i) .gt. 0d0)
-
-      List_all_comb_b3_cent(1,i) = List_all_comb_b3_cent(1,i) / List_all_comb_b3_expo(i) 
-      List_all_comb_b3_cent(2,i) = List_all_comb_b3_cent(2,i) / List_all_comb_b3_expo(i)
-      List_all_comb_b3_cent(3,i) = List_all_comb_b3_cent(3,i) / List_all_comb_b3_expo(i)
-    enddo
-
-    ! ---
-
-    do i = 1, List_all_comb_b3_size
-
-      do j = 2, nucl_num, 1
-        tmp_alphaj = dble(List_all_comb_b3(j,i)) * j1b_pen(j)
-        do k = 1, j-1, 1
-          tmp_alphak = dble(List_all_comb_b3(k,i)) * j1b_pen(k)
-
-          List_all_comb_b3_coef(i) += tmp_alphaj * tmp_alphak * ( (nucl_coord(j,1) - nucl_coord(k,1)) * (nucl_coord(j,1) - nucl_coord(k,1)) &
-                                                                + (nucl_coord(j,2) - nucl_coord(k,2)) * (nucl_coord(j,2) - nucl_coord(k,2)) &
-                                                                + (nucl_coord(j,3) - nucl_coord(k,3)) * (nucl_coord(j,3) - nucl_coord(k,3)) )
-        enddo
-      enddo
-
-      if(List_all_comb_b3_expo(i) .lt. 1d-10) cycle
-
-      List_all_comb_b3_coef(i) = List_all_comb_b3_coef(i) / List_all_comb_b3_expo(i)
-    enddo
-
-    ! ---
-
-    do i = 1, List_all_comb_b3_size
-
-      facto = 1.d0
-      phase = 0
-      do j = 1, nucl_num
-        tmp_alphaj = dble(List_all_comb_b3(j,i)) 
-
-        facto *= 2.d0 / (gamma(tmp_alphaj+1.d0) * gamma(3.d0-tmp_alphaj))
-        phase += List_all_comb_b3(j,i)
-      enddo
-
-      List_all_comb_b3_coef(i) = (-1.d0)**dble(phase) * facto * dexp(-List_all_comb_b3_coef(i))
-    enddo
-
-  elseif((j1b_type .eq. 4) .or. (j1b_type .eq. 104)) then
-
-    ii = 1
-    List_all_comb_b3_coef(    ii) = 1.d0
-    List_all_comb_b3_expo(    ii) = 0.d0
-    List_all_comb_b3_cent(1:3,ii) = 0.d0
-
-    do i = 1, nucl_num
-      ii = ii + 1
-      List_all_comb_b3_coef(  ii) = -2.d0 * j1b_pen_coef(i)
-      List_all_comb_b3_expo(  ii) = j1b_pen(i)
-      List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
-      List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
-      List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
-    enddo
-
-    do i = 1, nucl_num
-      ii = ii + 1
-      List_all_comb_b3_coef(  ii) = 1.d0 * j1b_pen_coef(i) * j1b_pen_coef(i)
-      List_all_comb_b3_expo(  ii) = 2.d0 * j1b_pen(i)
-      List_all_comb_b3_cent(1,ii) = nucl_coord(i,1)
-      List_all_comb_b3_cent(2,ii) = nucl_coord(i,2)
-      List_all_comb_b3_cent(3,ii) = nucl_coord(i,3)
-    enddo
-
-    do i = 1, nucl_num-1
-
-      tmp1 = j1b_pen(i)
-
-      xi = nucl_coord(i,1)
-      yi = nucl_coord(i,2)
-      zi = nucl_coord(i,3)
-
-      do j = i+1, nucl_num
-
-        tmp2 = j1b_pen(j)
-        tmp3 = tmp1 + tmp2
-        tmp4 = 1.d0 / tmp3
-
-        xj = nucl_coord(j,1)
-        yj = nucl_coord(j,2)
-        zj = nucl_coord(j,3)
-
-        dx = xi - xj
-        dy = yi - yj
-        dz = zi - zj
-        r2 = dx*dx + dy*dy + dz*dz
-        
-        ii = ii + 1
-        ! x 2 to avoid doing integrals twice
-        List_all_comb_b3_coef(  ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) * j1b_pen_coef(i) * j1b_pen_coef(j)
-        List_all_comb_b3_expo(  ii) = tmp3
-        List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj)
-        List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj)
-        List_all_comb_b3_cent(3,ii) = tmp4 * (tmp1 * zi + tmp2 * zj)
-      enddo
-    enddo
-
-  else
-
-    print *, 'j1b_type = ', j1b_type, 'is not implemented'
-    stop
-
-  endif
-
-  !print *, ' coeff, expo & cent of list b3'
-  !do i = 1, List_all_comb_b3_size
-  !  print*, i, List_all_comb_b3_coef(i), List_all_comb_b3_expo(i)
-  !  print*, List_all_comb_b3_cent(1,i), List_all_comb_b3_cent(2,i), List_all_comb_b3_cent(3,i)
-  !enddo
-
-END_PROVIDER
-
-! ---
-

plugins/local/ao_many_one_e_ints/listj1b_sorted.irp.f

@@ -1,82 +1,92 @@
 
+! ---
+
  BEGIN_PROVIDER [integer, List_comb_thr_b2_size, (ao_num, ao_num)]
 &BEGIN_PROVIDER [integer, max_List_comb_thr_b2_size]
+
   implicit none
   integer          :: i_1s, i, j, ipoint
- double precision :: coef,beta,center(3),int_j1b
+  integer          :: list(ao_num)
+  double precision :: coef,beta,center(3),int_env
   double precision :: r(3),weight,dist
+
   List_comb_thr_b2_size = 0
- print*,'List_all_comb_b2_size = ',List_all_comb_b2_size
-! pause
+  print*,'List_env1s_size = ',List_env1s_size
+
   do i = 1, ao_num
     do j = i, ao_num
-   do i_1s = 1, List_all_comb_b2_size
-     coef        = List_all_comb_b2_coef  (i_1s)
+      do i_1s = 1, List_env1s_size
+        coef        = List_env1s_coef(i_1s)
         if(dabs(coef).lt.thrsh_cycle_tc) cycle
-     beta        = List_all_comb_b2_expo  (i_1s)
+        beta        = List_env1s_expo(i_1s)
         beta = max(beta,1.d-12)
-     center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
-     int_j1b = 0.d0
+        center(1:3) = List_env1s_cent(1:3,i_1s)
+        int_env = 0.d0
         do ipoint = 1, n_points_extra_final_grid
           r(1:3) = final_grid_points_extra(1:3,ipoint)
           weight = final_weight_at_r_vector_extra(ipoint)
           dist  = ( center(1) - r(1) )*( center(1) - r(1) )
           dist += ( center(2) - r(2) )*( center(2) - r(2) )
           dist += ( center(3) - r(3) )*( center(3) - r(3) )
-      int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
+          int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
         enddo
-     if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
+        if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc)then
           List_comb_thr_b2_size(j,i) += 1
         endif
       enddo
     enddo 
   enddo
+
   do i = 1, ao_num
     do j = 1, i-1
       List_comb_thr_b2_size(j,i) = List_comb_thr_b2_size(i,j)
     enddo
   enddo
- integer :: list(ao_num)
   do i = 1, ao_num
     list(i) = maxval(List_comb_thr_b2_size(:,i))
   enddo
+
   max_List_comb_thr_b2_size = maxval(list) 
   print*, ' max_List_comb_thr_b2_size = ',max_List_comb_thr_b2_size
  
 END_PROVIDER 
 
+! ---
+
  BEGIN_PROVIDER [ double precision, List_comb_thr_b2_coef, (  max_List_comb_thr_b2_size,ao_num,ao_num)]
 &BEGIN_PROVIDER [ double precision, List_comb_thr_b2_expo, (  max_List_comb_thr_b2_size,ao_num,ao_num)]
 &BEGIN_PROVIDER [ double precision, List_comb_thr_b2_cent, (3,max_List_comb_thr_b2_size,ao_num,ao_num)]
-&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_j1b, ( max_List_comb_thr_b2_size ,ao_num, ao_num)]
+&BEGIN_PROVIDER [ double precision, ao_abs_comb_b2_env   , (  max_List_comb_thr_b2_size,ao_num,ao_num)]
+
   implicit none
   integer :: i_1s,i,j,ipoint,icount
- double precision :: coef,beta,center(3),int_j1b
+  double precision :: coef,beta,center(3),int_env
   double precision :: r(3),weight,dist
- ao_abs_comb_b2_j1b = 10000000.d0
+
+  ao_abs_comb_b2_env = 10000000.d0
   do i = 1, ao_num
     do j = i, ao_num
       icount = 0
-   do i_1s = 1, List_all_comb_b2_size
-     coef        = List_all_comb_b2_coef  (i_1s)
+      do i_1s = 1, List_env1s_size
+        coef        = List_env1s_coef  (i_1s)
         if(dabs(coef).lt.thrsh_cycle_tc)cycle
-     beta        = List_all_comb_b2_expo  (i_1s)
-     center(1:3) = List_all_comb_b2_cent(1:3,i_1s)
-     int_j1b = 0.d0
+        beta        = List_env1s_expo  (i_1s)
+        center(1:3) = List_env1s_cent(1:3,i_1s)
+        int_env = 0.d0
         do ipoint = 1, n_points_extra_final_grid
           r(1:3) = final_grid_points_extra(1:3,ipoint)
           weight = final_weight_at_r_vector_extra(ipoint)
           dist  = ( center(1) - r(1) )*( center(1) - r(1) )
           dist += ( center(2) - r(2) )*( center(2) - r(2) )
           dist += ( center(3) - r(3) )*( center(3) - r(3) )
-      int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
+          int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
         enddo
-     if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
+        if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc)then
           icount += 1
           List_comb_thr_b2_coef(icount,j,i) = coef
           List_comb_thr_b2_expo(icount,j,i) = beta
           List_comb_thr_b2_cent(1:3,icount,j,i) = center(1:3)
-      ao_abs_comb_b2_j1b(icount,j,i) = int_j1b
+          ao_abs_comb_b2_env(icount,j,i) = int_env
         endif
       enddo
     enddo 
@@ -94,84 +104,88 @@ END_PROVIDER
  
 END_PROVIDER 
 
+! ---
 
  BEGIN_PROVIDER [integer, List_comb_thr_b3_size, (ao_num,ao_num)]
 &BEGIN_PROVIDER [integer, max_List_comb_thr_b3_size]
+
   implicit none
   integer :: i_1s,i,j,ipoint
- double precision :: coef,beta,center(3),int_j1b
+ integer :: list(ao_num)
+  double precision :: coef,beta,center(3),int_env
   double precision :: r(3),weight,dist
+
   List_comb_thr_b3_size = 0
- print*,'List_all_comb_b3_size = ',List_all_comb_b3_size
+  print*,'List_env1s_square_size = ',List_env1s_square_size
   do i = 1, ao_num
     do j = 1, ao_num
-   do i_1s = 1, List_all_comb_b3_size
-     coef        = List_all_comb_b3_coef  (i_1s)
-     beta        = List_all_comb_b3_expo  (i_1s)
-     center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
+      do i_1s = 1, List_env1s_square_size
+        coef        = List_env1s_square_coef  (i_1s)
+        beta        = List_env1s_square_expo  (i_1s)
+        center(1:3) = List_env1s_square_cent(1:3,i_1s)
         if(dabs(coef).lt.thrsh_cycle_tc)cycle
-     int_j1b = 0.d0
+        int_env = 0.d0
         do ipoint = 1, n_points_extra_final_grid
           r(1:3) = final_grid_points_extra(1:3,ipoint)
           weight = final_weight_at_r_vector_extra(ipoint)
           dist  = ( center(1) - r(1) )*( center(1) - r(1) )
           dist += ( center(2) - r(2) )*( center(2) - r(2) )
           dist += ( center(3) - r(3) )*( center(3) - r(3) )
-      int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
+          int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
         enddo
-     if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
+        if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc) then
           List_comb_thr_b3_size(j,i) += 1
         endif
       enddo
     enddo 
   enddo
-! do i = 1, ao_num
-!  do j = 1, i-1
-!    List_comb_thr_b3_size(j,i) = List_comb_thr_b3_size(i,j)
-!  enddo
-! enddo
- integer :: list(ao_num)
+
   do i = 1, ao_num
     list(i) = maxval(List_comb_thr_b3_size(:,i))
   enddo
+
   max_List_comb_thr_b3_size = maxval(list) 
   print*, ' max_List_comb_thr_b3_size =  ',max_List_comb_thr_b3_size
  
 END_PROVIDER 
 
+! ---
+
  BEGIN_PROVIDER [double precision, List_comb_thr_b3_coef, (   max_List_comb_thr_b3_size,ao_num,ao_num)]
 &BEGIN_PROVIDER [double precision, List_comb_thr_b3_expo, (   max_List_comb_thr_b3_size,ao_num,ao_num)]
 &BEGIN_PROVIDER [double precision, List_comb_thr_b3_cent, (3, max_List_comb_thr_b3_size,ao_num,ao_num)]
-&BEGIN_PROVIDER [ double precision, ao_abs_comb_b3_j1b, ( max_List_comb_thr_b3_size ,ao_num, ao_num)]
+&BEGIN_PROVIDER [double precision, ao_abs_comb_b3_env   , (   max_List_comb_thr_b3_size,ao_num,ao_num)]
+
   implicit none
   integer :: i_1s,i,j,ipoint,icount
- double precision :: coef,beta,center(3),int_j1b
+  double precision :: coef,beta,center(3),int_env
   double precision :: r(3),weight,dist
- ao_abs_comb_b3_j1b = 10000000.d0
+
+  ao_abs_comb_b3_env = 10000000.d0
   do i = 1, ao_num
     do j = 1, ao_num
       icount = 0
-   do i_1s = 1, List_all_comb_b3_size
-     coef        = List_all_comb_b3_coef  (i_1s)
-     beta        = List_all_comb_b3_expo  (i_1s)
+      do i_1s = 1, List_env1s_square_size
+        coef        = List_env1s_square_coef  (i_1s)
+        beta        = List_env1s_square_expo  (i_1s)
         beta = max(beta,1.d-12)
-     center(1:3) = List_all_comb_b3_cent(1:3,i_1s)
+        center(1:3) = List_env1s_square_cent(1:3,i_1s)
         if(dabs(coef).lt.thrsh_cycle_tc)cycle
-     int_j1b = 0.d0
+        int_env = 0.d0
         do ipoint = 1, n_points_extra_final_grid
           r(1:3) = final_grid_points_extra(1:3,ipoint)
           weight = final_weight_at_r_vector_extra(ipoint)
           dist  = ( center(1) - r(1) )*( center(1) - r(1) )
           dist += ( center(2) - r(2) )*( center(2) - r(2) )
           dist += ( center(3) - r(3) )*( center(3) - r(3) )
-      int_j1b += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
+          int_env += dabs(aos_in_r_array_extra_transp(ipoint,i) * aos_in_r_array_extra_transp(ipoint,j))*dexp(-beta*dist) * weight
         enddo
-     if(dabs(coef)*dabs(int_j1b).gt.thrsh_cycle_tc)then
+        if(dabs(coef)*dabs(int_env).gt.thrsh_cycle_tc)then
           icount += 1
           List_comb_thr_b3_coef(icount,j,i) = coef
           List_comb_thr_b3_expo(icount,j,i) = beta
           List_comb_thr_b3_cent(1:3,icount,j,i) = center(1:3)
-      ao_abs_comb_b3_j1b(icount,j,i) = int_j1b
+          ao_abs_comb_b3_env(icount,j,i) = int_env
         endif
       enddo
     enddo 
@@ -179,3 +193,5 @@ END_PROVIDER
 
 END_PROVIDER 
 
+! ---
+

plugins/local/ao_many_one_e_ints/prim_int_gauss_gauss.irp.f

@@ -200,7 +200,7 @@ subroutine overlap_gauss_r12_v(D_center, LD_D, delta, A_center, B_center, power_
 
   deallocate(A_new, A_center_new, fact_a_new, iorder_a_new, overlap)
 
-end subroutine overlap_gauss_r12_v
+end
 
 !---
 

plugins/local/ao_tc_eff_map/NEED

@@ -3,3 +3,5 @@ mo_one_e_ints
 ao_many_one_e_ints
 dft_utils_in_r
 tc_keywords
+hamiltonian
+jastrow

plugins/local/ao_tc_eff_map/compute_ints_eff_pot.irp.f

@@ -23,10 +23,9 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
 
   logical, external               :: ao_two_e_integral_zero
   double precision                :: ao_tc_sym_two_e_pot, ao_two_e_integral_erf
-  double precision                :: j1b_gauss_2e_j1, j1b_gauss_2e_j2
+  double precision                :: env_gauss_2e_j1, env_gauss_2e_j2
 
 
-  PROVIDE j1b_type
 
   thr = ao_integrals_threshold
 
@@ -53,14 +52,6 @@ subroutine compute_ao_tc_sym_two_e_pot_jl(j, l, n_integrals, buffer_i, buffer_va
       integral_erf = ao_two_e_integral_erf(i, k, j, l)
       integral     = integral_erf + integral_pot
 
-      !if( j1b_type .eq. 1 ) then
-      !  !print *, ' j1b type 1 is added'
-      !  integral = integral + j1b_gauss_2e_j1(i, k, j, l)
-      !elseif( j1b_type .eq. 2 ) then
-      !  !print *, ' j1b type 2 is added'
-      !  integral = integral + j1b_gauss_2e_j2(i, k, j, l)
-      !endif
-
       if(abs(integral) < thr) then
         cycle
       endif

plugins/local/ao_tc_eff_map/one_e_1bgauss_grad2.irp.f

@@ -1,10 +1,10 @@
 ! ---
 
-BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
+BEGIN_PROVIDER [double precision, env_gauss_hermII, (ao_num,ao_num)]
 
   BEGIN_DOC
   !
-  !  :math:`\langle \chi_A | -0.5 \grad \tau_{1b} \cdot \grad \tau_{1b} | \chi_B \rangle` 
+  !  :math:`\langle \chi_A | -0.5 \grad \tau_{env} \cdot \grad \tau_{env} | \chi_B \rangle` 
   !
   END_DOC
 
@@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
 
   double precision :: int_gauss_4G
 
-  PROVIDE j1b_type j1b_pen j1b_coeff
-
   ! --------------------------------------------------------------------------------
   ! -- Dummy call to provide everything
   dim1        = 100
@@ -38,10 +36,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
   ! --------------------------------------------------------------------------------
   
 
-  j1b_gauss_hermII(1:ao_num,1:ao_num) = 0.d0
-
-  if(j1b_type .eq. 1) then
-  ! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
+  env_gauss_hermII(1:ao_num,1:ao_num) = 0.d0
 
  !$OMP PARALLEL                                                 &
  !$OMP DEFAULT (NONE)                                           &
@@ -51,7 +46,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
  !$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp,     & 
  !$OMP         ao_power, ao_nucl, nucl_coord,                   &
  !$OMP         ao_coef_normalized_ordered_transp,               &
- !$OMP         nucl_num, j1b_pen, j1b_gauss_hermII)
+ !$OMP         nucl_num, env_expo, env_gauss_hermII)
  !$OMP DO SCHEDULE (dynamic)
   do j = 1, ao_num
     num_A         = ao_nucl(j)
@@ -71,11 +66,11 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
 
           c = 0.d0
           do k1 = 1, nucl_num
-              gama1          = j1b_pen(k1)
+            gama1          = env_expo(k1)
             C_center1(1:3) = nucl_coord(k1,1:3)
 
             do k2 = 1, nucl_num
-                gama2          = j1b_pen(k2)
+              gama2          = env_expo(k2)
               C_center2(1:3) = nucl_coord(k2,1:3)
 
               ! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
@@ -86,7 +81,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
             enddo
           enddo
 
-            j1b_gauss_hermII(i,j) = j1b_gauss_hermII(i,j)      & 
+          env_gauss_hermII(i,j) = env_gauss_hermII(i,j)      & 
                     + ao_coef_normalized_ordered_transp(l,j) &
                     * ao_coef_normalized_ordered_transp(m,i) * c
         enddo
@@ -96,68 +91,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermII, (ao_num,ao_num)]
  !$OMP END DO
  !$OMP END PARALLEL
 
-  elseif(j1b_type .eq. 2) then
-  ! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
-
- !$OMP PARALLEL                                                 &
- !$OMP DEFAULT (NONE)                                           &
- !$OMP PRIVATE (i, j, k1, k2, l, m, alpha, beta, gama1, gama2,  &
- !$OMP          A_center, B_center, C_center1, C_center2,       &
- !$OMP          power_A, power_B, num_A, num_B, c1, c,          &
- !$OMP          coef1, coef2)                                   &
- !$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp,     & 
- !$OMP         ao_power, ao_nucl, nucl_coord,                   &
- !$OMP         ao_coef_normalized_ordered_transp,               &
- !$OMP         nucl_num, j1b_pen, j1b_gauss_hermII,             &
- !$OMP         j1b_coeff)
- !$OMP DO SCHEDULE (dynamic)
-    do j = 1, ao_num
-      num_A         = ao_nucl(j)
-      power_A(1:3)  = ao_power(j,1:3)
-      A_center(1:3) = nucl_coord(num_A,1:3)
-  
-      do i = 1, ao_num
-        num_B         = ao_nucl(i)
-        power_B(1:3)  = ao_power(i,1:3)
-        B_center(1:3) = nucl_coord(num_B,1:3)
-  
-        do l = 1, ao_prim_num(j)
-          alpha = ao_expo_ordered_transp(l,j)
-  
-          do m = 1, ao_prim_num(i)
-            beta = ao_expo_ordered_transp(m,i)
-  
-            c = 0.d0
-            do k1 = 1, nucl_num
-              gama1          = j1b_pen  (k1)
-              coef1          = j1b_coeff(k1)
-              C_center1(1:3) = nucl_coord(k1,1:3)
-  
-              do k2 = 1, nucl_num
-                gama2          = j1b_pen  (k2)
-                coef2          = j1b_coeff(k2)
-                C_center2(1:3) = nucl_coord(k2,1:3)
-  
-                ! < XA | exp[-gama1 r_C1^2 -gama2 r_C2^2] r_C1 \cdot r_C2 | XB >
-                c1 = int_gauss_4G( A_center, B_center, C_center1, C_center2     &
-                                 , power_A, power_B, alpha, beta, gama1, gama2  )
-  
-                c = c - 2.d0 * gama1 * gama2 * coef1 * coef2 * c1
-              enddo
-            enddo
-  
-            j1b_gauss_hermII(i,j) = j1b_gauss_hermII(i,j)      & 
-                      + ao_coef_normalized_ordered_transp(l,j) &
-                      * ao_coef_normalized_ordered_transp(m,i) * c
-          enddo
-        enddo
-      enddo
-    enddo
- !$OMP END DO
- !$OMP END PARALLEL
-
-  endif
-
 END_PROVIDER
 
 

plugins/local/ao_tc_eff_map/one_e_1bgauss_lap.irp.f

@@ -1,10 +1,10 @@
 ! ---
 
-BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
+BEGIN_PROVIDER [double precision, env_gauss_hermI, (ao_num,ao_num)]
 
   BEGIN_DOC
   !
-  !  :math:`\langle \chi_A | -0.5 \Delta \tau_{1b} | \chi_B \rangle` 
+  !  :math:`\langle \chi_A | -0.5 \Delta \tau_{env} | \chi_B \rangle` 
   !
   END_DOC
 
@@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
 
   double precision :: int_gauss_r0, int_gauss_r2
 
-  PROVIDE j1b_type j1b_pen j1b_coeff
-
   ! --------------------------------------------------------------------------------
   ! -- Dummy call to provide everything
   dim1        = 100
@@ -37,10 +35,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
                            , overlap_y, d_a_2, overlap_z, overlap, dim1 )
   ! --------------------------------------------------------------------------------
   
-  j1b_gauss_hermI(1:ao_num,1:ao_num) = 0.d0
-
-  if(j1b_type .eq. 1) then
-  ! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)]
+  env_gauss_hermI(1:ao_num,1:ao_num) = 0.d0
 
  !$OMP PARALLEL                                                 &
  !$OMP DEFAULT (NONE)                                           &
@@ -50,7 +45,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
  !$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp,     & 
  !$OMP         ao_power, ao_nucl, nucl_coord,                   &
  !$OMP         ao_coef_normalized_ordered_transp,               &
- !$OMP         nucl_num, j1b_pen, j1b_gauss_hermI)
+ !$OMP         nucl_num, env_expo, env_gauss_hermI)
  !$OMP DO SCHEDULE (dynamic)
   do j = 1, ao_num
     num_A         = ao_nucl(j)
@@ -70,7 +65,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
  
           c = 0.d0
           do k = 1, nucl_num
-              gama          = j1b_pen(k)
+            gama          = env_expo(k)
             C_center(1:3) = nucl_coord(k,1:3)
  
             ! < XA | exp[-gama r_C^2] | XB >
@@ -84,7 +79,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
             c = c + 3.d0 * gama * c1 - 2.d0 * gama * gama * c2
           enddo
  
-            j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j)      & 
+          env_gauss_hermI(i,j) = env_gauss_hermI(i,j)      & 
                   + ao_coef_normalized_ordered_transp(l,j) &
                   * ao_coef_normalized_ordered_transp(m,i) * c
         enddo
@@ -94,65 +89,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_hermI, (ao_num,ao_num)]
  !$OMP END DO
  !$OMP END PARALLEL
 
-  elseif(j1b_type .eq. 2) then
-  ! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
-
- !$OMP PARALLEL                                                 &
- !$OMP DEFAULT (NONE)                                           &
- !$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef,         &
- !$OMP          A_center, B_center, C_center, power_A, power_B, &
- !$OMP          num_A, num_B, c1, c2, c)                        &
- !$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp,     & 
- !$OMP         ao_power, ao_nucl, nucl_coord,                   &
- !$OMP         ao_coef_normalized_ordered_transp,               &
- !$OMP         nucl_num, j1b_pen, j1b_gauss_hermI,              &
- !$OMP         j1b_coeff)
- !$OMP DO SCHEDULE (dynamic)
-    do j = 1, ao_num
-      num_A         = ao_nucl(j)
-      power_A(1:3)  = ao_power(j,1:3)
-      A_center(1:3) = nucl_coord(num_A,1:3)
-  
-      do i = 1, ao_num
-        num_B         = ao_nucl(i)
-        power_B(1:3)  = ao_power(i,1:3)
-        B_center(1:3) = nucl_coord(num_B,1:3)
-  
-        do l = 1, ao_prim_num(j)
-          alpha = ao_expo_ordered_transp(l,j)
-  
-          do m = 1, ao_prim_num(i)
-            beta = ao_expo_ordered_transp(m,i)
-  
-            c = 0.d0
-            do k = 1, nucl_num
-              gama          = j1b_pen  (k)
-              coef          = j1b_coeff(k)
-              C_center(1:3) = nucl_coord(k,1:3)
-  
-              ! < XA | exp[-gama r_C^2] | XB >
-              c1 = int_gauss_r0( A_center, B_center, C_center        &
-                               , power_A, power_B, alpha, beta, gama )
-  
-              ! < XA | r_A^2 exp[-gama r_C^2] | XB >
-              c2 = int_gauss_r2( A_center, B_center, C_center        &
-                               , power_A, power_B, alpha, beta, gama )
-  
-              c = c + 3.d0 * gama * coef * c1 - 2.d0 * gama * gama * coef * c2
-            enddo
-  
-            j1b_gauss_hermI(i,j) = j1b_gauss_hermI(i,j)      & 
-                    + ao_coef_normalized_ordered_transp(l,j) &
-                    * ao_coef_normalized_ordered_transp(m,i) * c
-          enddo
-        enddo
-      enddo
-    enddo
- !$OMP END DO
- !$OMP END PARALLEL
-
-  endif
-
 END_PROVIDER
 
 

plugins/local/ao_tc_eff_map/one_e_1bgauss_nonherm.irp.f

@@ -1,10 +1,11 @@
+
 ! ---
 
-BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
+BEGIN_PROVIDER [double precision, env_gauss_nonherm, (ao_num,ao_num)]
 
   BEGIN_DOC
   !
-  !  j1b_gauss_nonherm(i,j) = \langle \chi_j | - grad \tau_{1b} \cdot grad | \chi_i \rangle  
+  !  env_gauss_nonherm(i,j) = \langle \chi_j | - grad \tau_{env} \cdot grad | \chi_i \rangle  
   !
   END_DOC
 
@@ -22,8 +23,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
 
   double precision :: int_gauss_deriv
 
-  PROVIDE j1b_type j1b_pen j1b_coeff
-
   ! --------------------------------------------------------------------------------
   ! -- Dummy call to provide everything
   dim1        = 100
@@ -38,10 +37,8 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
   ! --------------------------------------------------------------------------------
   
 
-  j1b_gauss_nonherm(1:ao_num,1:ao_num) = 0.d0
+  env_gauss_nonherm(1:ao_num,1:ao_num) = 0.d0
 
-   if(j1b_type .eq. 1) then
-  ! \tau_1b = \sum_iA -[1 - exp(-alpha_A r_iA^2)] 
 
  !$OMP PARALLEL                                                 &
  !$OMP DEFAULT (NONE)                                           &
@@ -51,7 +48,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
  !$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp,     & 
  !$OMP         ao_power, ao_nucl, nucl_coord,                   &
  !$OMP         ao_coef_normalized_ordered_transp,               &
- !$OMP         nucl_num, j1b_pen, j1b_gauss_nonherm)
+ !$OMP         nucl_num, env_expo, env_gauss_nonherm)
  !$OMP DO SCHEDULE (dynamic)
   do j = 1, ao_num
     num_A         = ao_nucl(j)
@@ -71,7 +68,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
 
           c = 0.d0
           do k = 1, nucl_num
-              gama          = j1b_pen(k)
+            gama          = env_expo(k)
             C_center(1:3) = nucl_coord(k,1:3)
 
             !  \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
@@ -81,7 +78,7 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
             c = c + 2.d0 * gama * c1 
           enddo
 
-            j1b_gauss_nonherm(i,j) =  j1b_gauss_nonherm(i,j) & 
+          env_gauss_nonherm(i,j) =  env_gauss_nonherm(i,j) & 
                   + ao_coef_normalized_ordered_transp(l,j) &
                   * ao_coef_normalized_ordered_transp(m,i) * c
         enddo
@@ -91,61 +88,6 @@ BEGIN_PROVIDER [ double precision, j1b_gauss_nonherm, (ao_num,ao_num)]
  !$OMP END DO
  !$OMP END PARALLEL
 
-  elseif(j1b_type .eq. 2) then
-  ! \tau_1b = \sum_iA [c_A exp(-alpha_A r_iA^2)]
-
- !$OMP PARALLEL                                                 &
- !$OMP DEFAULT (NONE)                                           &
- !$OMP PRIVATE (i, j, k, l, m, alpha, beta, gama, coef,         &
- !$OMP          A_center, B_center, C_center, power_A, power_B, &
- !$OMP          num_A, num_B, c1, c)                            &
- !$OMP SHARED (ao_num, ao_prim_num, ao_expo_ordered_transp,     & 
- !$OMP         ao_power, ao_nucl, nucl_coord,                   &
- !$OMP         ao_coef_normalized_ordered_transp,               &
- !$OMP         nucl_num, j1b_pen, j1b_gauss_nonherm,            &
- !$OMP         j1b_coeff)
- !$OMP DO SCHEDULE (dynamic)
-    do j = 1, ao_num
-      num_A         = ao_nucl(j)
-      power_A(1:3)  = ao_power(j,1:3)
-      A_center(1:3) = nucl_coord(num_A,1:3)
-  
-      do i = 1, ao_num
-        num_B         = ao_nucl(i)
-        power_B(1:3)  = ao_power(i,1:3)
-        B_center(1:3) = nucl_coord(num_B,1:3)
-  
-        do l = 1, ao_prim_num(j)
-          alpha = ao_expo_ordered_transp(l,j)
-  
-          do m = 1, ao_prim_num(i)
-            beta = ao_expo_ordered_transp(m,i)
-  
-            c = 0.d0
-            do k = 1, nucl_num
-              gama          = j1b_pen  (k)
-              coef          = j1b_coeff(k)
-              C_center(1:3) = nucl_coord(k,1:3)
-  
-              !  \langle \chi_A | exp[-gama r_C^2] r_C \cdot grad | \chi_B \rangle
-              c1 = int_gauss_deriv( A_center, B_center, C_center        &
-                                  , power_A, power_B, alpha, beta, gama )
-  
-              c = c + 2.d0 * gama * coef * c1 
-            enddo
-  
-            j1b_gauss_nonherm(i,j) =  j1b_gauss_nonherm(i,j) & 
-                    + ao_coef_normalized_ordered_transp(l,j) &
-                    * ao_coef_normalized_ordered_transp(m,i) * c
-          enddo
-        enddo
-      enddo
-    enddo
- !$OMP END DO
- !$OMP END PARALLEL
-
-  endif
-
 END_PROVIDER
 
 

plugins/local/ao_tc_eff_map/providers_ao_eff_pot.irp.f

@@ -22,9 +22,6 @@ BEGIN_PROVIDER [ logical, ao_tc_sym_two_e_pot_in_map ]
   integer                        :: kk, m, j1, i1, lmax
   character*(64)                 :: fmt
 
-  !double precision               :: j1b_gauss_coul_debug
-  !integral = j1b_gauss_coul_debug(1,1,1,1)
-
   integral = ao_tc_sym_two_e_pot(1,1,1,1)
 
   double precision               :: map_mb

plugins/local/ao_tc_eff_map/two_e_1bgauss_j1.irp.f

@@ -1,6 +1,6 @@
 ! ---
 
-double precision function j1b_gauss_2e_j1(i, j, k, l)
+double precision function env_gauss_2e_j1(i, j, k, l)
 
   BEGIN_DOC
   ! 
@@ -36,10 +36,10 @@ double precision function j1b_gauss_2e_j1(i, j, k, l)
   double precision    :: I_center(3), J_center(3), K_center(3), L_center(3)
   double precision    :: ff, gg, cx, cy, cz
 
-  double precision    :: j1b_gauss_2e_j1_schwartz
+  double precision    :: env_gauss_2e_j1_schwartz
   
   if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
-    j1b_gauss_2e_j1 = j1b_gauss_2e_j1_schwartz(i, j, k, l)
+    env_gauss_2e_j1 = env_gauss_2e_j1_schwartz(i, j, k, l)
     return
   endif
 
@@ -59,7 +59,7 @@ double precision function j1b_gauss_2e_j1(i, j, k, l)
     L_center(p) = nucl_coord(num_l,p)
   enddo
 
-  j1b_gauss_2e_j1 = 0.d0
+  env_gauss_2e_j1 = 0.d0
 
   do p = 1, ao_prim_num(i)
     coef1 = ao_coef_normalized_ordered_transp(p, i)
@@ -89,18 +89,18 @@ double precision function j1b_gauss_2e_j1(i, j, k, l)
                             , P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
                             , Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
 
-          j1b_gauss_2e_j1 = j1b_gauss_2e_j1 + coef4 * ( cx + cy + cz )
+          env_gauss_2e_j1 = env_gauss_2e_j1 + coef4 * ( cx + cy + cz )
         enddo ! s
       enddo  ! r
     enddo   ! q
   enddo    ! p
 
   return
-end function j1b_gauss_2e_j1
+end
 
 ! ---
 
-double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
+double precision function env_gauss_2e_j1_schwartz(i, j, k, l)
 
   BEGIN_DOC
   ! 
@@ -137,8 +137,6 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
   double precision              :: schwartz_ij, thr
   double precision, allocatable :: schwartz_kl(:,:) 
 
-  PROVIDE j1b_pen
-
   dim1 = n_pt_max_integrals
   thr  = ao_integrals_threshold * ao_integrals_threshold
 
@@ -186,8 +184,7 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
     schwartz_kl(0,0) = max( schwartz_kl(0,r) , schwartz_kl(0,0) )
   enddo
 
-
-  j1b_gauss_2e_j1_schwartz = 0.d0
+  env_gauss_2e_j1_schwartz = 0.d0
 
   do p = 1, ao_prim_num(i)
     expo1 = ao_expo_ordered_transp(p, i)
@@ -226,7 +223,7 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
                             , P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
                             , Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
 
-          j1b_gauss_2e_j1_schwartz = j1b_gauss_2e_j1_schwartz + coef4 * ( cx + cy + cz )
+          env_gauss_2e_j1_schwartz = env_gauss_2e_j1_schwartz + coef4 * ( cx + cy + cz )
         enddo ! s
       enddo  ! r
     enddo   ! q
@@ -235,7 +232,7 @@ double precision function j1b_gauss_2e_j1_schwartz(i, j, k, l)
   deallocate( schwartz_kl )
 
   return
-end function j1b_gauss_2e_j1_schwartz
+end
 
 ! ---
 
@@ -263,14 +260,12 @@ subroutine get_cxcycz_j1( dim1, cx, cy, cz                                  &
   double precision              :: general_primitive_integral_erf_shifted
   double precision              :: general_primitive_integral_coul_shifted
 
-  PROVIDE j1b_pen
-
   cx = 0.d0
   cy = 0.d0
   cz = 0.d0
   do ii = 1, nucl_num
 
-    expoii        = j1b_pen(ii)
+    expoii        = env_expo(ii)
     Centerii(1:3) = nucl_coord(ii, 1:3)
 
     call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)

plugins/local/ao_tc_eff_map/two_e_1bgauss_j2.irp.f

@@ -1,6 +1,6 @@
 ! ---
 
-double precision function j1b_gauss_2e_j2(i, j, k, l)
+double precision function env_gauss_2e_j2(i, j, k, l)
 
   BEGIN_DOC
   ! 
@@ -36,12 +36,12 @@ double precision function j1b_gauss_2e_j2(i, j, k, l)
   double precision    :: I_center(3), J_center(3), K_center(3), L_center(3)
   double precision    :: ff, gg, cx, cy, cz
 
-  double precision    :: j1b_gauss_2e_j2_schwartz
+  double precision    :: env_gauss_2e_j2_schwartz
   
   dim1 = n_pt_max_integrals
 
   if( ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
-    j1b_gauss_2e_j2 = j1b_gauss_2e_j2_schwartz(i, j, k, l)
+    env_gauss_2e_j2 = env_gauss_2e_j2_schwartz(i, j, k, l)
     return
   endif
 
@@ -61,7 +61,7 @@ double precision function j1b_gauss_2e_j2(i, j, k, l)
     L_center(p) = nucl_coord(num_l,p)
   enddo
 
-  j1b_gauss_2e_j2 = 0.d0
+  env_gauss_2e_j2 = 0.d0
 
   do p = 1, ao_prim_num(i)
     coef1 = ao_coef_normalized_ordered_transp(p, i)
@@ -91,18 +91,18 @@ double precision function j1b_gauss_2e_j2(i, j, k, l)
                             , P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
                             , Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
 
-          j1b_gauss_2e_j2 = j1b_gauss_2e_j2 + coef4 * ( cx + cy + cz )
+          env_gauss_2e_j2 = env_gauss_2e_j2 + coef4 * ( cx + cy + cz )
         enddo ! s
       enddo  ! r
     enddo   ! q
   enddo    ! p
 
   return
-end function j1b_gauss_2e_j2
+end
 
 ! ---
 
-double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
+double precision function env_gauss_2e_j2_schwartz(i, j, k, l)
 
   BEGIN_DOC
   ! 
@@ -187,7 +187,7 @@ double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
   enddo
 
 
-  j1b_gauss_2e_j2_schwartz = 0.d0
+  env_gauss_2e_j2_schwartz = 0.d0
 
   do p = 1, ao_prim_num(i)
     expo1 = ao_expo_ordered_transp(p, i)
@@ -226,7 +226,7 @@ double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
                             , P1_center, P1_new, pp1, fact_p1, p1_inv, iorder_p &
                             , Q1_center, Q1_new, qq1, fact_q1, q1_inv, iorder_q )
 
-          j1b_gauss_2e_j2_schwartz = j1b_gauss_2e_j2_schwartz + coef4 * ( cx + cy + cz )
+          env_gauss_2e_j2_schwartz = env_gauss_2e_j2_schwartz + coef4 * ( cx + cy + cz )
         enddo ! s
       enddo  ! r
     enddo   ! q
@@ -235,7 +235,7 @@ double precision function j1b_gauss_2e_j2_schwartz(i, j, k, l)
   deallocate( schwartz_kl )
 
   return
-end function j1b_gauss_2e_j2_schwartz
+end
 
 ! ---
 
@@ -263,15 +263,13 @@ subroutine get_cxcycz_j2( dim1, cx, cy, cz                                  &
   double precision              :: general_primitive_integral_erf_shifted
   double precision              :: general_primitive_integral_coul_shifted
 
-  PROVIDE j1b_pen j1b_coeff
-
   cx = 0.d0
   cy = 0.d0
   cz = 0.d0
   do ii = 1, nucl_num
 
-    expoii        = j1b_pen  (ii)
-    coefii        = j1b_coeff(ii)
+    expoii        = env_expo(ii)
+    coefii        = env_coef(ii)
     Centerii(1:3) = nucl_coord(ii, 1:3)
 
     call gaussian_product(pp1, P1_center, expoii, Centerii, factii, pp2, P2_center)

plugins/local/ao_tc_eff_map/useful_sub.irp.f

@@ -174,7 +174,7 @@ double precision function general_primitive_integral_coul_shifted( dim
   general_primitive_integral_coul_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
 
   return
-end function general_primitive_integral_coul_shifted
+end
 !______________________________________________________________________________________________________________________
 !______________________________________________________________________________________________________________________
 
@@ -354,7 +354,7 @@ double precision function general_primitive_integral_erf_shifted( dim
   general_primitive_integral_erf_shifted = fact_p * fact_q * accu * pi_5_2 * p_inv * q_inv / dsqrt(p_plus_q)
 
   return
-end function general_primitive_integral_erf_shifted
+end
 !______________________________________________________________________________________________________________________
 !______________________________________________________________________________________________________________________
 
@@ -362,3 +362,48 @@ end function general_primitive_integral_erf_shifted
 
 
 
+
+! ---
+
+subroutine inv_r_times_poly(r, dist_r, dist_vec, poly)
+
+  BEGIN_DOC
+  !
+  ! returns 
+  !
+  ! poly(1) = x / sqrt(x^2+y^2+z^2), poly(2) = y / sqrt(x^2+y^2+z^2), poly(3) = z / sqrt(x^2+y^2+z^2)
+  !
+  ! with the arguments  
+  !
+  ! r(1)  = x, r(2) = y, r(3) = z, dist_r = sqrt(x^2+y^2+z^2)
+  !
+  ! dist_vec(1) = sqrt(y^2+z^2), dist_vec(2) = sqrt(x^2+z^2), dist_vec(3) = sqrt(x^2+y^2)
+  !
+  END_DOC
+
+  implicit none
+  double precision, intent(in)  :: r(3), dist_r, dist_vec(3)
+  double precision, intent(out) :: poly(3)
+  integer                       :: i
+  double precision              :: inv_dist
+
+  if (dist_r .gt. 1.d-8)then
+    inv_dist = 1.d0/dist_r
+    do i = 1, 3
+      poly(i) = r(i) * inv_dist
+    enddo
+  else
+    do i = 1, 3
+      if(dabs(r(i)).lt.dist_vec(i)) then
+        inv_dist = 1.d0/dist_r
+        poly(i) = r(i) * inv_dist
+      else
+        poly(i) = 1.d0
+      endif
+    enddo
+  endif
+
+end
+
+! ---
+

plugins/local/basis_correction/51.basis_c.bats

@@ -37,14 +37,6 @@ function run_sd() {
   eq $energy1 $1 $thresh
 }
 
-@test "O2 CAS" {  
-  qp set_file o2_cas.gms.ezfio
-  qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
-  run -149.72435425 3.e-4 10000
-  qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
-  run_md -0.1160222327 1.e-6 
-}
-
 
 @test "LiF RHF" {  
   qp set_file lif.ezfio 

plugins/local/basis_correction/README.rst

@@ -12,7 +12,7 @@ This basis set correction relies mainy on :
        When HF is a qualitative representation of the electron pairs (i.e. weakly correlated systems), such an approach for \mu(r) is OK. 
        See for instance JPCL, 10, 2931-2937 (2019) for typical flavours of the results. 
        Thanks to the trivial nature of such a two-body rdm, the equation (22) of J. Chem. Phys. 149, 194301 (2018) can be rewritten in a very efficient way, and therefore the limiting factor of such an approach is the AO->MO four-index transformation of the two-electron integrals.  
-    b) "mu_of_r_potential = cas_ful" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder). 
+    b) "mu_of_r_potential = cas_full" uses the two-body rdm of CAS-like wave function (i.e. linear combination of Slater determinants developped in an active space with the MOs stored in the EZFIO folder). 
       If the CAS is properly chosen (i.e. the CAS-like wave function qualitatively represents the wave function of the systems), then such an approach is OK for \mu(r) even in the case of strong correlation. 
 
   +) The use of DFT correlation functionals with multi-determinant reference (Ecmd). These functionals are originally defined in the RS-DFT framework (see for instance Theor.  Chem.  Acc.114,  305(2005)) and design to capture short-range correlation effects. A important quantity arising in the Ecmd is the exact on-top pair density of the system, and the main differences of approximated Ecmd relies on different approximations for the exact on-top pair density.  

plugins/local/basis_correction/basis_correction.irp.f

@@ -7,10 +7,6 @@ program basis_correction
   touch read_wf
   no_core_density = .True.
   touch no_core_density
-  if(io_mo_two_e_integrals .ne. "Read")then
-   provide ao_two_e_integrals_in_map
-  endif
-  provide mo_two_e_integrals_in_map
   call print_basis_correction
 end
 

plugins/local/basis_correction/pbe_on_top.irp.f

@@ -39,7 +39,7 @@
    grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
    grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
    
-   if(mu_of_r_potential == "cas_ful")then
+   if(mu_of_r_potential == "cas_full")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
     on_top =  on_top_cas_mu_r(ipoint,istate)
    else
@@ -101,7 +101,7 @@
    grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
    grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
    
-   if(mu_of_r_potential == "cas_ful")then
+   if(mu_of_r_potential == "cas_full")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
     on_top = on_top_cas_mu_r(ipoint,istate)
    else
@@ -163,7 +163,7 @@
    grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate)
    grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate)
    
-   if(mu_of_r_potential == "cas_ful")then
+   if(mu_of_r_potential == "cas_full")then
     ! You take the on-top of the CAS wave function which is computed with mu(r) 
     on_top = on_top_cas_mu_r(ipoint,istate)
    else

plugins/local/basis_correction/print_routine.irp.f

@@ -4,7 +4,7 @@ subroutine print_basis_correction
  provide mu_average_prov
  if(mu_of_r_potential.EQ."hf")then
   provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
- else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
+ else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated")then
   provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r
   provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r
  endif
@@ -22,7 +22,7 @@ subroutine print_basis_correction
  print*, '****************************************'
  print*, '****************************************'
  print*, 'mu_of_r_potential = ',mu_of_r_potential
- if(mu_of_r_potential.EQ."hf")then
+ if(mu_of_r_potential.EQ."hf".or.mu_of_r_potential.EQ."hf_old".or.mu_of_r_potential.EQ."hf_sparse")then
    print*, ''
    print*,'Using a HF-like two-body density to define mu(r)'
    print*,'This assumes that HF is a qualitative representation of the wave function '
@@ -38,7 +38,7 @@ subroutine print_basis_correction
     write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-UEG       , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
    enddo
 
-  else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
+  else if(mu_of_r_potential.EQ."cas_full".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
    print*, ''
    print*,'Using a CAS-like two-body density to define mu(r)'
    print*,'This assumes that the CAS is a qualitative representation of the wave function '

plugins/local/basis_correction/test_chol_bas.irp.f

@@ -0,0 +1,18 @@
+program pouet
+ implicit none
+ call test
+end
+subroutine test
+ implicit none
+! provide mos_times_cholesky_r1
+! provide mos_times_cholesky_r2
+ integer :: ipoint
+ double precision :: accu,weight
+ accu = 0.d0
+ do ipoint = 1, n_points_final_grid
+  weight = final_weight_at_r_vector(ipoint)
+!  accu += dabs(mu_of_r_hf(ipoint) - mu_of_r_hf_old(ipoint)) * weight
+  accu += dabs(f_hf_cholesky_sparse(ipoint) - f_hf_cholesky(ipoint)) * weight
+ enddo
+ print*,'accu = ',accu
+end

plugins/local/bi_ort_ints/bi_ort_ints.irp.f

@@ -17,12 +17,15 @@ program bi_ort_ints
 ! call test_3e
 ! call test_5idx
 ! call test_5idx2
-  call test_4idx()
+!  call test_4idx()
   !call test_4idx_n4()
   !call test_4idx2()
   !call test_5idx2
   !call test_5idx
 
+  call test_mos_in_r()
+  call test_int2_grad1_u12_bimo_t()
+
 end
 
 subroutine test_5idx2
@@ -472,4 +475,94 @@ subroutine test_4idx()
   return
 end
 
+! ---
+
+subroutine test_mos_in_r()
+
+  implicit none
+
+  integer          :: i, j
+  double precision :: err_tot, nrm_tot, err_loc, acc_thr
+
+  PROVIDE mos_l_in_r_array_transp_old mos_r_in_r_array_transp_old
+  PROVIDE mos_l_in_r_array_transp mos_r_in_r_array_transp
+
+  acc_thr = 1d-13
+
+  err_tot = 0.d0
+  nrm_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, n_points_final_grid
+      err_loc = dabs(mos_l_in_r_array_transp_old(j,i) - mos_l_in_r_array_transp(j,i))
+      if(err_loc > acc_thr) then
+        print*, " error on", j, i
+        print*, " old res", mos_l_in_r_array_transp_old(j,i)
+        print*, " new res", mos_l_in_r_array_transp    (j,i)
+        stop
+      endif
+      err_tot = err_tot + err_loc
+      nrm_tot = nrm_tot + dabs(mos_l_in_r_array_transp_old(j,i))
+    enddo
+  enddo
+  print *, ' absolute accuracy on mos_l_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
+
+  err_tot = 0.d0
+  nrm_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, n_points_final_grid
+      err_loc = dabs(mos_r_in_r_array_transp_old(j,i) - mos_r_in_r_array_transp(j,i))
+      if(err_loc > acc_thr) then
+        print*, " error on", j, i
+        print*, " old res", mos_r_in_r_array_transp_old(j,i)
+        print*, " new res", mos_r_in_r_array_transp    (j,i)
+        stop
+      endif
+      err_tot = err_tot + err_loc
+      nrm_tot = nrm_tot + dabs(mos_r_in_r_array_transp_old(j,i))
+    enddo
+  enddo
+  print *, ' absolute accuracy on mos_r_in_r_array_transp (%) =', 100.d0 * err_tot / nrm_tot
+
+  return
+end
+
+! ---
+
+subroutine test_int2_grad1_u12_bimo_t()
+
+  implicit none
+  integer          :: i, j, ipoint, m
+  double precision :: err_tot, nrm_tot, err_loc, acc_thr
+
+  PROVIDE int2_grad1_u12_bimo_t_old
+  PROVIDE int2_grad1_u12_bimo_t
+
+  acc_thr = 1d-13
+
+  err_tot = 0.d0
+  nrm_tot = 0.d0
+  do i = 1, mo_num
+    do j = 1, mo_num
+      do m = 1, 3
+        do ipoint = 1, n_points_final_grid
+          err_loc = dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i) - int2_grad1_u12_bimo_t(ipoint,m,j,i))
+          if(err_loc > acc_thr) then
+            print*, " error on", ipoint, m, j, i
+            print*, " old res", int2_grad1_u12_bimo_t_old(ipoint,m,j,i)
+            print*, " new res", int2_grad1_u12_bimo_t    (ipoint,m,j,i)
+            stop
+          endif
+          err_tot = err_tot + err_loc
+          nrm_tot = nrm_tot + dabs(int2_grad1_u12_bimo_t_old(ipoint,m,j,i))
+        enddo
+      enddo
+    enddo
+  enddo
+  print *, ' absolute accuracy on int2_grad1_u12_bimo_t (%) =', 100.d0 * err_tot / nrm_tot
+
+  return
+end
+
+! ---
+
 

plugins/local/bi_ort_ints/biorthog_mo_for_h.irp.f

@@ -1,4 +1,39 @@
 
+
+! ---
+
+BEGIN_PROVIDER [double precision, ao_two_e_coul, (ao_num, ao_num, ao_num, ao_num) ]
+
+  BEGIN_DOC
+  !
+  ! ao_two_e_coul(k,i,l,j) = ( k i | 1/r12 | l j ) = < l k | 1/r12 | j i > 
+  !
+  END_DOC
+
+  integer                    :: i, j, k, l
+  double precision, external :: get_ao_two_e_integral
+
+  PROVIDE ao_integrals_map
+
+  !$OMP PARALLEL DEFAULT(NONE)                          &
+  !$OMP SHARED(ao_num, ao_two_e_coul, ao_integrals_map) &
+  !$OMP PRIVATE(i, j, k, l)
+  !$OMP DO
+  do j = 1, ao_num
+    do l = 1, ao_num
+      do i = 1, ao_num
+        do k = 1, ao_num
+          !  < 1:k, 2:l | 1:i, 2:j > 
+          ao_two_e_coul(k,i,l,j) = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
+        enddo
+      enddo
+    enddo
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+END_PROVIDER 
+
 ! ---
 
 double precision function bi_ortho_mo_coul_ints(l, k, j, i)
@@ -25,7 +60,7 @@ double precision function bi_ortho_mo_coul_ints(l, k, j, i)
     enddo
   enddo
 
-end function bi_ortho_mo_coul_ints
+end
 
 ! ---
 

plugins/local/bi_ort_ints/no_dressing.irp.f

@@ -322,6 +322,12 @@ END_PROVIDER
 
 BEGIN_PROVIDER [double precision, noL_0e]
 
+  BEGIN_DOC
+  ! 
+  ! < Phi_left | L | Phi_right >
+  !
+  END_DOC 
+
   implicit none
   integer                       :: i, j, k, ipoint
   double precision              :: t0, t1
@@ -330,10 +336,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
   double precision, allocatable :: tmp_M(:,:), tmp_S(:), tmp_O(:), tmp_J(:,:)
   double precision, allocatable :: tmp_M_priv(:,:), tmp_S_priv(:), tmp_O_priv(:), tmp_J_priv(:,:)
 
-
-  call wall_time(t0)
-  print*, " Providing noL_0e ..."
-
   if(elec_alpha_num .eq. elec_beta_num) then
 
     allocate(tmp(elec_beta_num))
@@ -708,9 +710,6 @@ BEGIN_PROVIDER [double precision, noL_0e]
 
   endif
 
-  call wall_time(t1)
-  print*, " Wall time for noL_0e (min) = ", (t1 - t0)/60.d0
-
   print*, " noL_0e =", noL_0e
 
 END_PROVIDER

plugins/local/bi_ort_ints/one_e_bi_ort.irp.f

@@ -8,23 +8,6 @@ BEGIN_PROVIDER [double precision, ao_one_e_integrals_tc_tot, (ao_num,ao_num)]
 
   ao_one_e_integrals_tc_tot = ao_one_e_integrals
 
-  !provide j1b_type
-
-  !if( (j1b_type .eq. 1) .or. (j1b_type .eq. 2) ) then
-  !
-  !  print *, ' do things properly !'
-  !  stop
-
-  !  !do i = 1, ao_num
-  !  !  do j = 1, ao_num
-  !  !    ao_one_e_integrals_tc_tot(j,i) += ( j1b_gauss_hermI  (j,i) &
-  !  !                                      + j1b_gauss_hermII (j,i) &
-  !  !                                      + j1b_gauss_nonherm(j,i) )
-  !  !  enddo
-  !  !enddo
-
-  !endif
-
 END_PROVIDER
 
 ! ---

plugins/local/bi_ort_ints/semi_num_ints_mo.irp.f

@@ -1,350 +1,54 @@
 
 ! ---
 
-! TODO :: optimization : transform into a DGEMM
-
-BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, n_points_final_grid)]
-
-  BEGIN_DOC
-  !
-  ! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis 
-  ! 
-  ! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
-  !
-  ! R_ip = the "ip"-th point of the DFT Grid
-  !
-  END_DOC
-
-  implicit none
-  integer :: ipoint
- !$OMP PARALLEL         &
- !$OMP DEFAULT (NONE)   &
- !$OMP PRIVATE (ipoint) & 
- !$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ki_bi_ortho_erf_rk_cst_mu)
- !$OMP DO SCHEDULE (dynamic)
-  do ipoint = 1, n_points_final_grid
-    call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu            (1,1,ipoint), size(v_ij_erf_rk_cst_mu,             1) &
-                          , mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
-  enddo
- !$OMP END DO
- !$OMP END PARALLEL
-
-  mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
-
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
-
-  BEGIN_DOC
-  !
-  ! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
-  !
-  END_DOC
-
-  implicit none
-  integer :: ipoint, i, j
-
-  do i = 1, mo_num
-    do j = 1, mo_num
-      do ipoint = 1, n_points_final_grid
-        mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
-      enddo
-    enddo
-  enddo
-
-  !FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
-
-END_PROVIDER 
-
-! ---
-
-! TODO :: optimization : transform into a DGEMM
-
-BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
-
-  BEGIN_DOC
-  !
-  ! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis 
-  !
-  ! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
-  !
-  ! R_ip = the "ip"-th point of the DFT Grid
-  !
-  END_DOC
-
-  implicit none
-  integer :: ipoint
-
- !$OMP PARALLEL         &
- !$OMP DEFAULT (NONE)   &
- !$OMP PRIVATE (ipoint) & 
- !$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
- !$OMP DO SCHEDULE (dynamic)
-  do ipoint = 1, n_points_final_grid
-
-    call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp     (1,1,1,ipoint), size(x_v_ij_erf_rk_cst_mu_transp,      1) &
-                          , mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,1,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
-    call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp     (1,1,2,ipoint), size(x_v_ij_erf_rk_cst_mu_transp,      1) &
-                          , mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,2,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
-    call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp     (1,1,3,ipoint), size(x_v_ij_erf_rk_cst_mu_transp,      1) &
-                          , mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,3,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
-
-  enddo
- !$OMP END DO
- !$OMP END PARALLEL
-
-  mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
-
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3, n_points_final_grid)]
-
-  implicit none
-  integer          :: i, j, ipoint
-  double precision :: wall0, wall1
-
-  print *, ' providing int2_grad1_u12_ao_transp ...'
-  call wall_time(wall0)
-
-  if(test_cycle_tc) then
-
-    PROVIDE int2_grad1_u12_ao_test
-
-    do ipoint = 1, n_points_final_grid
-      do i = 1, ao_num
-        do j = 1, ao_num
-          int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
-          int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
-          int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
-        enddo
-      enddo
-    enddo
-
-    FREE int2_grad1_u12_ao_test
-
-  else
-
-    PROVIDE int2_grad1_u12_ao
-
-    do ipoint = 1, n_points_final_grid
-      do i = 1, ao_num
-        do j = 1, ao_num
-          int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
-          int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
-          int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
-        enddo
-      enddo
-    enddo
-
-  endif
-
-  call wall_time(wall1)
-  print *, ' wall time for int2_grad1_u12_ao_transp ', wall1 - wall0
-  call print_memory_usage()
-
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
-
-  implicit none
-  integer          :: ipoint
-  double precision :: wall0, wall1
-
-  PROVIDE mo_l_coef mo_r_coef
-  PROVIDE int2_grad1_u12_ao_transp
-
-  !print *, ' providing int2_grad1_u12_bimo_transp'
-  !call wall_time(wall0)
-
-  !$OMP PARALLEL         &
-  !$OMP DEFAULT (NONE)   &
-  !$OMP PRIVATE (ipoint) & 
-  !$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
-  !$OMP DO SCHEDULE (dynamic)
-   do ipoint = 1, n_points_final_grid
-     call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp  (1,1,1,ipoint), size(int2_grad1_u12_ao_transp  , 1) &
-                           , int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
-     call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp  (1,1,2,ipoint), size(int2_grad1_u12_ao_transp  , 1) &
-                           , int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
-     call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp  (1,1,3,ipoint), size(int2_grad1_u12_ao_transp  , 1) &
-                           , int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
-   enddo
-  !$OMP END DO
-  !$OMP END PARALLEL
-
-  !call wall_time(wall1)
-  !print *, ' Wall time for providing int2_grad1_u12_bimo_transp',wall1 - wall0
-  !call print_memory_usage()
-
-END_PROVIDER 
-
-! ---
-
 BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t, (n_points_final_grid, 3, mo_num, mo_num)]
 
   implicit none
   integer                       :: i, j, ipoint
-  double precision :: wall0, wall1
-
-  !call wall_time(wall0)
-  !print *, ' Providing int2_grad1_u12_bimo_t ...'
+  double precision              :: tt1, tt2
+  double precision, allocatable :: tmp(:,:,:,:)
 
   PROVIDE mo_l_coef mo_r_coef
-  PROVIDE int2_grad1_u12_bimo_transp
-
-  do ipoint = 1, n_points_final_grid
-    do i = 1, mo_num
-      do j = 1, mo_num
-        int2_grad1_u12_bimo_t(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
-        int2_grad1_u12_bimo_t(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
-        int2_grad1_u12_bimo_t(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
-      enddo                                  
-    enddo
-  enddo
-
-  FREE int2_grad1_u12_bimo_transp
-
-  !call wall_time(wall1)
-  !print *, ' wall time for int2_grad1_u12_bimo_t,', wall1 - wall0
-  !call print_memory_usage()
-
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
-
-  implicit none
-  integer :: i, j, ipoint
-
   PROVIDE int2_grad1_u12_ao
 
+  call wall_time(tt1)
+
+  allocate(tmp(mo_num,mo_num,n_points_final_grid,3))
+
+  !$OMP PARALLEL         &
+  !$OMP DEFAULT (NONE)   &
+  !$OMP PRIVATE (ipoint) & 
+  !$OMP SHARED (ao_num, mo_num, n_points_final_grid, int2_grad1_u12_ao, tmp)
+  !$OMP DO SCHEDULE (dynamic)
   do ipoint = 1, n_points_final_grid
-    do i = 1, ao_num
-      do j = 1, ao_num
-        int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
-        int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
-        int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
-      enddo                                  
-    enddo
+    call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,1), ao_num, tmp(1,1,ipoint,1), mo_num)
+    call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,2), ao_num, tmp(1,1,ipoint,2), mo_num)
+    call ao_to_mo_bi_ortho(int2_grad1_u12_ao(1,1,ipoint,3), ao_num, tmp(1,1,ipoint,3), mo_num)
   enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
 
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
-
-  implicit none
-  integer :: i, j, ipoint
-
+  !$OMP PARALLEL               &
+  !$OMP DEFAULT (NONE)         &
+  !$OMP PRIVATE (i, j, ipoint) & 
+  !$OMP SHARED (mo_num, n_points_final_grid, tmp, int2_grad1_u12_bimo_t)
+  !$OMP DO COLLAPSE(2) SCHEDULE (dynamic)
+  do ipoint = 1, n_points_final_grid
     do i = 1, mo_num
       do j = 1, mo_num
-      do ipoint = 1, n_points_final_grid
-        mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,1,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,1,ipoint)
-        mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,2,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,2,ipoint)
-        mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,3,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,3,ipoint)
+        int2_grad1_u12_bimo_t(ipoint,1,j,i) = tmp(j,i,ipoint,1)
+        int2_grad1_u12_bimo_t(ipoint,2,j,i) = tmp(j,i,ipoint,2)
+        int2_grad1_u12_bimo_t(ipoint,3,j,i) = tmp(j,i,ipoint,3)
       enddo                                  
     enddo
   enddo
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid, 3, mo_num, mo_num)]
-
-  BEGIN_DOC
-  !
-  ! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) \frac{(1 - erf(mu |r-R_ip|))}{2|r-R_ip|} (x(m)-R_ip(m)) phi_i(r) ON THE BI-ORTHO MO BASIS 
-  !
-  ! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
-  !
-  ! R_ip = the "ip"-th point of the DFT Grid
-  END_DOC
- 
-  implicit none
-  include 'constants.include.F'
- 
-  integer          :: ipoint, m, i, k
-  double precision :: xyz
-  double precision :: wall0, wall1
- 
-  print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
-  call wall_time(wall0)
-
- !$OMP PARALLEL                   &
- !$OMP DEFAULT (NONE)             &
- !$OMP PRIVATE (ipoint,m,i,k,xyz) & 
- !$OMP SHARED (x_W_ki_bi_ortho_erf_rk,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points) 
- !$OMP DO SCHEDULE (dynamic)
-  do i = 1, mo_num
-    do k = 1, mo_num
-      do m = 1, 3
-        do ipoint = 1, n_points_final_grid
-          xyz = final_grid_points(m,ipoint)
-          x_W_ki_bi_ortho_erf_rk(ipoint,m,k,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,k,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,k,i)
-        enddo
-      enddo
-    enddo
-  enddo
-
   !$OMP END DO
   !$OMP END PARALLEL
 
- ! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp 
- ! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
+  deallocate(tmp)
 
-  call wall_time(wall1)
-  print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
-
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_grid, 3, mo_num)]
-  BEGIN_DOC
-  ! x_W_ki_bi_ortho_erf_rk_diag(ip,m,i) = \int dr chi_i(r) (1 - erf(mu |r-R_ip|)) (x(m)-X(m)_ip) phi_i(r) ON THE BI-ORTHO MO BASIS 
-!
-! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
-!
-! R_ip = the "ip"-th point of the DFT Grid
-  END_DOC
-
-  implicit none
-  include 'constants.include.F'
- 
-  integer          :: ipoint, m, i
-  double precision :: xyz
-  double precision :: wall0, wall1
- 
-  print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
-  call wall_time(wall0)
-
- !$OMP PARALLEL                 &
- !$OMP DEFAULT (NONE)           &
- !$OMP PRIVATE (ipoint,m,i,xyz) & 
- !$OMP SHARED (x_W_ki_bi_ortho_erf_rk_diag,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points) 
- !$OMP DO SCHEDULE (dynamic)
-  do i = 1, mo_num
-    do m = 1, 3
-      do ipoint = 1, n_points_final_grid
-        xyz = final_grid_points(m,ipoint)
-        x_W_ki_bi_ortho_erf_rk_diag(ipoint,m,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,i,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,i,i)
-      enddo
-    enddo
-  enddo
-
- !$OMP END DO
- !$OMP END PARALLEL
-
-  call wall_time(wall1)
-  print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
+  call wall_time(tt2)
+  write(*,"(A,2X,F15.7)") ' wall time for int2_grad1_u12_bimo_t (sec) = ', (tt2 - tt1)
 
 END_PROVIDER 
 

plugins/local/bi_ort_ints/semi_num_ints_mo_old.irp.f

@@ -0,0 +1,362 @@
+
+! ---
+
+! TODO :: optimization : transform into a DGEMM
+
+BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! mo_v_ki_bi_ortho_erf_rk_cst_mu(k,i,ip) = int dr chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1 )/(2|r - R_ip|) on the BI-ORTHO MO basis 
+  ! 
+  ! where phi_k(r) is a LEFT MOs and phi_i(r) is a RIGHT MO
+  !
+  ! R_ip = the "ip"-th point of the DFT Grid
+  !
+  END_DOC
+
+  implicit none
+  integer :: ipoint
+ !$OMP PARALLEL         &
+ !$OMP DEFAULT (NONE)   &
+ !$OMP PRIVATE (ipoint) & 
+ !$OMP SHARED (n_points_final_grid,v_ij_erf_rk_cst_mu,mo_v_ki_bi_ortho_erf_rk_cst_mu)
+ !$OMP DO SCHEDULE (dynamic)
+  do ipoint = 1, n_points_final_grid
+    call ao_to_mo_bi_ortho( v_ij_erf_rk_cst_mu            (1,1,ipoint), size(v_ij_erf_rk_cst_mu,             1) &
+                          , mo_v_ki_bi_ortho_erf_rk_cst_mu(1,1,ipoint), size(mo_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  mo_v_ki_bi_ortho_erf_rk_cst_mu = mo_v_ki_bi_ortho_erf_rk_cst_mu * 0.5d0
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [ double precision, mo_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! int dr phi_i(r) phi_j(r) (erf(mu(R) |r - R|) - 1)/(2|r - R|) on the BI-ORTHO MO basis
+  !
+  END_DOC
+
+  implicit none
+  integer :: ipoint, i, j
+
+  do i = 1, mo_num
+    do j = 1, mo_num
+      do ipoint = 1, n_points_final_grid
+        mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,j,i) = mo_v_ki_bi_ortho_erf_rk_cst_mu(j,i,ipoint)
+      enddo
+    enddo
+  enddo
+
+  !FREE mo_v_ki_bi_ortho_erf_rk_cst_mu
+
+END_PROVIDER 
+
+! ---
+
+! TODO :: optimization : transform into a DGEMM
+
+BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu, (mo_num, mo_num, 3, n_points_final_grid)]
+
+  BEGIN_DOC
+  !
+  ! mo_x_v_ki_bi_ortho_erf_rk_cst_mu(k,i,m,ip) = int dr x(m) * chi_k(r) phi_i(r) (erf(mu |r - R_ip|) - 1)/2|r - R_ip| on the BI-ORTHO MO basis 
+  !
+  ! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => x(m) = x, m=2 => x(m) = y, m=3 => x(m) = z,
+  !
+  ! R_ip = the "ip"-th point of the DFT Grid
+  !
+  END_DOC
+
+  implicit none
+  integer :: ipoint
+
+ !$OMP PARALLEL         &
+ !$OMP DEFAULT (NONE)   &
+ !$OMP PRIVATE (ipoint) & 
+ !$OMP SHARED (n_points_final_grid,x_v_ij_erf_rk_cst_mu_transp,mo_x_v_ki_bi_ortho_erf_rk_cst_mu)
+ !$OMP DO SCHEDULE (dynamic)
+  do ipoint = 1, n_points_final_grid
+
+    call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp     (1,1,1,ipoint), size(x_v_ij_erf_rk_cst_mu_transp,      1) &
+                          , mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,1,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
+    call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp     (1,1,2,ipoint), size(x_v_ij_erf_rk_cst_mu_transp,      1) &
+                          , mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,2,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
+    call ao_to_mo_bi_ortho( x_v_ij_erf_rk_cst_mu_transp     (1,1,3,ipoint), size(x_v_ij_erf_rk_cst_mu_transp,      1) &
+                          , mo_x_v_ki_bi_ortho_erf_rk_cst_mu(1,1,3,ipoint), size(mo_x_v_ki_bi_ortho_erf_rk_cst_mu, 1) )
+
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  mo_x_v_ki_bi_ortho_erf_rk_cst_mu = 0.5d0 * mo_x_v_ki_bi_ortho_erf_rk_cst_mu
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_transp, (ao_num, ao_num, 3, n_points_final_grid)]
+
+  implicit none
+  integer          :: i, j, ipoint
+  double precision :: wall0, wall1
+
+  !print *, ' providing int2_grad1_u12_ao_transp ...'
+  !call wall_time(wall0)
+
+  if(test_cycle_tc) then
+
+    PROVIDE int2_grad1_u12_ao_test
+
+    do ipoint = 1, n_points_final_grid
+      do i = 1, ao_num
+        do j = 1, ao_num
+          int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,1)
+          int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,2)
+          int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao_test(j,i,ipoint,3)
+        enddo
+      enddo
+    enddo
+
+    FREE int2_grad1_u12_ao_test
+
+  else
+
+    PROVIDE int2_grad1_u12_ao
+
+    do ipoint = 1, n_points_final_grid
+      do i = 1, ao_num
+        do j = 1, ao_num
+          int2_grad1_u12_ao_transp(j,i,1,ipoint) = int2_grad1_u12_ao(j,i,ipoint,1)
+          int2_grad1_u12_ao_transp(j,i,2,ipoint) = int2_grad1_u12_ao(j,i,ipoint,2)
+          int2_grad1_u12_ao_transp(j,i,3,ipoint) = int2_grad1_u12_ao(j,i,ipoint,3)
+        enddo
+      enddo
+    enddo
+
+  endif
+
+  !call wall_time(wall1)
+  !print *, ' wall time for int2_grad1_u12_ao_transp (min) = ', (wall1 - wall0) / 60.d0
+  !call print_memory_usage()
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_transp, (mo_num, mo_num, 3, n_points_final_grid)]
+
+  implicit none
+  integer          :: ipoint
+  double precision :: wall0, wall1
+
+  PROVIDE mo_l_coef mo_r_coef
+  PROVIDE int2_grad1_u12_ao_transp
+
+  !print *, ' providing int2_grad1_u12_bimo_transp ...'
+  !call wall_time(wall0)
+
+  !$OMP PARALLEL         &
+  !$OMP DEFAULT (NONE)   &
+  !$OMP PRIVATE (ipoint) & 
+  !$OMP SHARED (n_points_final_grid,int2_grad1_u12_ao_transp,int2_grad1_u12_bimo_transp)
+  !$OMP DO SCHEDULE (dynamic)
+  do ipoint = 1, n_points_final_grid
+    call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp  (1,1,1,ipoint), size(int2_grad1_u12_ao_transp  , 1) &
+                          , int2_grad1_u12_bimo_transp(1,1,1,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
+    call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp  (1,1,2,ipoint), size(int2_grad1_u12_ao_transp  , 1) &
+                          , int2_grad1_u12_bimo_transp(1,1,2,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
+    call ao_to_mo_bi_ortho( int2_grad1_u12_ao_transp  (1,1,3,ipoint), size(int2_grad1_u12_ao_transp  , 1) &
+                          , int2_grad1_u12_bimo_transp(1,1,3,ipoint), size(int2_grad1_u12_bimo_transp, 1) )
+  enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  !FREE int2_grad1_u12_ao_transp
+
+  !call wall_time(wall1)
+  !print *, ' wall time for int2_grad1_u12_bimo_transp (min) =', (wall1 - wall0) / 60.d0
+  !call print_memory_usage()
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, int2_grad1_u12_bimo_t_old, (n_points_final_grid, 3, mo_num, mo_num)]
+
+  implicit none
+  integer          :: i, j, ipoint
+  double precision :: wall0, wall1
+
+  !call wall_time(wall0)
+  !print *, ' providing int2_grad1_u12_bimo_t_old ...'
+
+  PROVIDE mo_l_coef mo_r_coef
+  PROVIDE int2_grad1_u12_bimo_transp
+
+  do ipoint = 1, n_points_final_grid
+    do i = 1, mo_num
+      do j = 1, mo_num
+        int2_grad1_u12_bimo_t_old(ipoint,1,j,i) = int2_grad1_u12_bimo_transp(j,i,1,ipoint)
+        int2_grad1_u12_bimo_t_old(ipoint,2,j,i) = int2_grad1_u12_bimo_transp(j,i,2,ipoint)
+        int2_grad1_u12_bimo_t_old(ipoint,3,j,i) = int2_grad1_u12_bimo_transp(j,i,3,ipoint)
+      enddo                                  
+    enddo
+  enddo
+
+  FREE int2_grad1_u12_bimo_transp
+
+  !call wall_time(wall1)
+  !print *, ' wall time for int2_grad1_u12_bimo_t_old (min) =', (wall1 - wall0) / 60.d0
+  !call print_memory_usage()
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [double precision, int2_grad1_u12_ao_t, (n_points_final_grid, 3, ao_num, ao_num)]
+
+  implicit none
+  integer          :: i, j, ipoint
+  double precision :: wall0, wall1
+
+  !call wall_time(wall0)
+  !print *, ' providing int2_grad1_u12_ao_t ...'
+
+  PROVIDE int2_grad1_u12_ao
+
+  do ipoint = 1, n_points_final_grid
+    do i = 1, ao_num
+      do j = 1, ao_num
+        int2_grad1_u12_ao_t(ipoint,1,j,i) = int2_grad1_u12_ao(j,i,ipoint,1)
+        int2_grad1_u12_ao_t(ipoint,2,j,i) = int2_grad1_u12_ao(j,i,ipoint,2)
+        int2_grad1_u12_ao_t(ipoint,3,j,i) = int2_grad1_u12_ao(j,i,ipoint,3)
+      enddo                                  
+    enddo
+  enddo
+
+  !call wall_time(wall1)
+  !print *, ' wall time for int2_grad1_u12_ao_t (min) =', (wall1 - wall0) / 60.d0
+  !call print_memory_usage()
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [ double precision, mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp, (n_points_final_grid, 3, mo_num, mo_num)]
+
+  implicit none
+  integer :: i, j, ipoint
+
+  do i = 1, mo_num
+    do j = 1, mo_num
+      do ipoint = 1, n_points_final_grid
+        mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,1,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,1,ipoint)
+        mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,2,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,2,ipoint)
+        mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,3,j,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu(j,i,3,ipoint)
+      enddo
+    enddo
+  enddo
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk, (n_points_final_grid, 3, mo_num, mo_num)]
+
+  BEGIN_DOC
+  !
+  ! x_W_ki_bi_ortho_erf_rk(ip,m,k,i) = \int dr chi_k(r) \frac{(1 - erf(mu |r-R_ip|))}{2|r-R_ip|} (x(m)-R_ip(m)) phi_i(r) ON THE BI-ORTHO MO BASIS 
+  !
+  ! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
+  !
+  ! R_ip = the "ip"-th point of the DFT Grid
+  END_DOC
+ 
+  implicit none
+  include 'constants.include.F'
+ 
+  integer          :: ipoint, m, i, k
+  double precision :: xyz
+  double precision :: wall0, wall1
+ 
+  !print*, ' providing x_W_ki_bi_ortho_erf_rk ...'
+  !call wall_time(wall0)
+
+ !$OMP PARALLEL                   &
+ !$OMP DEFAULT (NONE)             &
+ !$OMP PRIVATE (ipoint,m,i,k,xyz) & 
+ !$OMP SHARED (x_W_ki_bi_ortho_erf_rk,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points) 
+ !$OMP DO SCHEDULE (dynamic)
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do m = 1, 3
+        do ipoint = 1, n_points_final_grid
+          xyz = final_grid_points(m,ipoint)
+          x_W_ki_bi_ortho_erf_rk(ipoint,m,k,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,k,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,k,i)
+        enddo
+      enddo
+    enddo
+  enddo
+
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+ ! FREE mo_v_ki_bi_ortho_erf_rk_cst_mu_transp 
+ ! FREE mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp
+
+  !call wall_time(wall1)
+  !print *, ' time to provide x_W_ki_bi_ortho_erf_rk = ', wall1 - wall0
+
+END_PROVIDER 
+
+! ---
+
+BEGIN_PROVIDER [ double precision, x_W_ki_bi_ortho_erf_rk_diag, (n_points_final_grid, 3, mo_num)]
+  BEGIN_DOC
+  ! x_W_ki_bi_ortho_erf_rk_diag(ip,m,i) = \int dr chi_i(r) (1 - erf(mu |r-R_ip|)) (x(m)-X(m)_ip) phi_i(r) ON THE BI-ORTHO MO BASIS 
+!
+! where chi_k(r)/phi_i(r) are left/right MOs, m=1 => X(m) = x, m=2 => X(m) = y, m=3 => X(m) = z,
+!
+! R_ip = the "ip"-th point of the DFT Grid
+  END_DOC
+
+  implicit none
+  include 'constants.include.F'
+ 
+  integer          :: ipoint, m, i
+  double precision :: xyz
+  double precision :: wall0, wall1
+ 
+  !print*,'providing x_W_ki_bi_ortho_erf_rk_diag ...'
+  !call wall_time(wall0)
+
+ !$OMP PARALLEL                 &
+ !$OMP DEFAULT (NONE)           &
+ !$OMP PRIVATE (ipoint,m,i,xyz) & 
+ !$OMP SHARED (x_W_ki_bi_ortho_erf_rk_diag,n_points_final_grid,mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_v_ki_bi_ortho_erf_rk_cst_mu_transp,mo_num,final_grid_points) 
+ !$OMP DO SCHEDULE (dynamic)
+  do i = 1, mo_num
+    do m = 1, 3
+      do ipoint = 1, n_points_final_grid
+        xyz = final_grid_points(m,ipoint)
+        x_W_ki_bi_ortho_erf_rk_diag(ipoint,m,i) = mo_x_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,m,i,i) - xyz * mo_v_ki_bi_ortho_erf_rk_cst_mu_transp(ipoint,i,i)
+      enddo
+    enddo
+  enddo
+
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  !call wall_time(wall1)
+  !print*,'time to provide x_W_ki_bi_ortho_erf_rk_diag = ',wall1 - wall0
+
+END_PROVIDER 
+
+! ---
+

plugins/local/bi_ort_ints/three_body_ints_bi_ort.irp.f

@@ -123,7 +123,7 @@ subroutine give_integrals_3_body_bi_ort_spin( n, sigma_n, l, sigma_l, k, sigma_k
   endif
 
   return
-end subroutine give_integrals_3_body_bi_ort_spin
+end
 
 ! ---
 
@@ -168,7 +168,7 @@ subroutine give_integrals_3_body_bi_ort(n, l, k, m, j, i, integral)
     integral = integral + tmp * final_weight_at_r_vector(ipoint)
   enddo
 
-end subroutine give_integrals_3_body_bi_ort
+end
 
 ! ---
 

plugins/local/bi_ort_ints/total_twoe_pot.irp.f

@@ -1,91 +1,4 @@
 
-
-! ---
-
-BEGIN_PROVIDER [double precision, ao_two_e_vartc_tot, (ao_num, ao_num, ao_num, ao_num) ]
-
-  integer :: i, j, k, l
-
-  provide j1b_type
-  provide mo_r_coef mo_l_coef
-
-  do j = 1, ao_num
-    do l = 1, ao_num
-      do i = 1, ao_num
-        do k = 1, ao_num
-          ao_two_e_vartc_tot(k,i,l,j) = ao_vartc_int_chemist(k,i,l,j)
-        enddo
-      enddo
-    enddo
-  enddo
-
-END_PROVIDER 
-
-! ---
-
-BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_num) ]
-
-  BEGIN_DOC
-  !
-  ! ao_two_e_tc_tot(k,i,l,j) = (ki|V^TC(r_12)|lj) = <lk| V^TC(r_12) |ji> where V^TC(r_12) is the total TC operator 
-  !
-  ! including both hermitian and non hermitian parts. THIS IS IN CHEMIST NOTATION. 
-  !
-  ! WARNING :: non hermitian ! acts on "the right functions" (i,j)
-  !
-  END_DOC
-
-  integer                    :: i, j, k, l
-  double precision           :: integral_sym, integral_nsym
-  double precision, external :: get_ao_tc_sym_two_e_pot
-
-  provide j1b_type
-
-  if(j1b_type .eq. 0) then
-
-    PROVIDE ao_tc_sym_two_e_pot_in_map
-
-    !!! TODO :: OPENMP
-    do j = 1, ao_num
-      do l = 1, ao_num
-        do i = 1, ao_num
-          do k = 1, ao_num
-
-            integral_sym  = get_ao_tc_sym_two_e_pot(i, j, k, l, ao_tc_sym_two_e_pot_map)
-            ! ao_non_hermit_term_chemist(k,i,l,j) = < k l | [erf( mu r12) - 1] d/d_r12 | i j > on the AO basis
-            integral_nsym = ao_non_hermit_term_chemist(k,i,l,j)
-
-            !print *, ' sym     integ = ', integral_sym
-            !print *, ' non-sym integ = ', integral_nsym
-
-            ao_two_e_tc_tot(k,i,l,j) = integral_sym + integral_nsym 
-            !write(111,*) ao_two_e_tc_tot(k,i,l,j) 
-          enddo
-        enddo
-      enddo
-    enddo
-
-  else
-
-    PROVIDE ao_tc_int_chemist
-
-    do j = 1, ao_num
-      do l = 1, ao_num
-        do i = 1, ao_num
-          do k = 1, ao_num
-            ao_two_e_tc_tot(k,i,l,j) = ao_tc_int_chemist(k,i,l,j)
-            !write(222,*) ao_two_e_tc_tot(k,i,l,j) 
-          enddo
-        enddo
-      enddo
-    enddo
-
-    FREE ao_tc_int_chemist
-
-  endif
-
-END_PROVIDER 
-
 ! ---
 
 double precision function bi_ortho_mo_ints(l, k, j, i)
@@ -103,10 +16,10 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
   integer             :: m, n, p, q
 
   bi_ortho_mo_ints = 0.d0
-  do m = 1, ao_num
   do p = 1, ao_num
-      do n = 1, ao_num
+    do m = 1, ao_num
       do q = 1, ao_num
+        do n = 1, ao_num
           !                                   p1h1p2h2   l1                  l2              r1               r2
           bi_ortho_mo_ints += ao_two_e_tc_tot(n,q,m,p) * mo_l_coef(m,l) * mo_l_coef(n,k) * mo_r_coef(p,j) * mo_r_coef(q,i)
         enddo
@@ -114,12 +27,10 @@ double precision function bi_ortho_mo_ints(l, k, j, i)
     enddo
   enddo
 
-end function bi_ortho_mo_ints
+end
 
 ! ---
 
-! TODO :: transform into DEGEMM
-
 BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num, mo_num, mo_num)]
 
   BEGIN_DOC
@@ -129,17 +40,84 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
   END_DOC
 
   implicit none
-  integer                       :: i, j, k, l, m, n, p, q
+  integer                       :: i, j, k, l, m, n, p, q, s, r
+  double precision              :: t1, t2, tt1, tt2
   double precision, allocatable :: a1(:,:,:,:), a2(:,:,:,:)
+  double precision, allocatable :: a_jkp(:,:,:), a_kpq(:,:,:), ao_two_e_tc_tot_tmp(:,:,:)
+
+  print *, ' PROVIDING mo_bi_ortho_tc_two_e_chemist ...'
+  call wall_time(t1)
+  call print_memory_usage()
 
   PROVIDE mo_r_coef mo_l_coef
 
+  if(ao_to_mo_tc_n3) then
+
+    print*, ' memory scale of TC ao -> mo: O(N3) '
+
+    if(.not.read_tc_integ) then
+       stop 'read_tc_integ needs to be set to true'
+    endif
+
+    allocate(a_jkp(ao_num,ao_num,mo_num))
+    allocate(a_kpq(ao_num,mo_num,mo_num))
+    allocate(ao_two_e_tc_tot_tmp(ao_num,ao_num,ao_num))
+
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/ao_two_e_tc_tot', action="read")
+
+    call wall_time(tt1)
+
+    mo_bi_ortho_tc_two_e_chemist(:,:,:,:) = 0.d0
+    do l = 1, ao_num
+      read(11) ao_two_e_tc_tot_tmp(:,:,:)
+
+      do s = 1, mo_num
+
+        call dgemm( 'T', 'N', ao_num*ao_num, mo_num, ao_num, 1.d0              &
+                  , ao_two_e_tc_tot_tmp(1,1,1), ao_num, mo_l_coef(1,1), ao_num &
+                  , 0.d0, a_jkp(1,1,1), ao_num*ao_num)
+
+        call dgemm( 'T', 'N', ao_num*mo_num, mo_num, ao_num, 1.d0 &
+                  , a_jkp(1,1,1), ao_num, mo_r_coef(1,1), ao_num  &
+                  , 0.d0, a_kpq(1,1,1), ao_num*mo_num)
+
+        call dgemm( 'T', 'N', mo_num*mo_num, mo_num, ao_num, mo_r_coef(l,s) &
+                  , a_kpq(1,1,1), ao_num, mo_l_coef(1,1), ao_num            &
+                  , 1.d0, mo_bi_ortho_tc_two_e_chemist(1,1,1,s), mo_num*mo_num)
+
+      enddo ! s
+
+      if(l == 2) then
+        call wall_time(tt2)
+        print*, ' 1 / mo_num done in (min)', (tt2-tt1)/60.d0
+        print*, ' estimated time required (min)', dble(mo_num-1)*(tt2-tt1)/60.d0
+      elseif(l == 11) then
+        call wall_time(tt2)
+        print*, ' 10 / mo_num done in (min)', (tt2-tt1)/60.d0
+        print*, ' estimated time required (min)', dble(mo_num-10)*(tt2-tt1)/(60.d0*10.d0)
+      elseif(l == 101) then
+        call wall_time(tt2)
+        print*, ' 100 / mo_num done in (min)', (tt2-tt1)/60.d0
+        print*, ' estimated time required (min)', dble(mo_num-100)*(tt2-tt1)/(60.d0*100.d0)
+      endif
+    enddo ! l
+
+    close(11)
+
+    deallocate(a_jkp, a_kpq, ao_two_e_tc_tot_tmp)
+
+  else
+
+    print*, ' memory scale of TC ao -> mo: O(N4) '
+
     allocate(a2(ao_num,ao_num,ao_num,mo_num))
   
     call dgemm( 'T', 'N', ao_num*ao_num*ao_num, mo_num, ao_num, 1.d0     &
               , ao_two_e_tc_tot(1,1,1,1), ao_num, mo_l_coef(1,1), ao_num &
               , 0.d0, a2(1,1,1,1), ao_num*ao_num*ao_num)
   
+    FREE ao_two_e_tc_tot
+
     allocate(a1(ao_num,ao_num,mo_num,mo_num))
   
     call dgemm( 'T', 'N', ao_num*ao_num*mo_num, mo_num, ao_num, 1.d0 &
@@ -161,6 +139,7 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
   
     deallocate(a2)
   
+  endif
 
   !allocate(a1(mo_num,ao_num,ao_num,ao_num))
   !a1 = 0.d0
@@ -224,6 +203,10 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e_chemist, (mo_num, mo_num,
   !enddo
   !deallocate(a1)
 
+  call wall_time(t2)
+  print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_chemist (min)', (t2-t1)/60.d0
+  call print_memory_usage()
+
 END_PROVIDER 
 
 ! ---
@@ -265,8 +248,35 @@ BEGIN_PROVIDER [double precision, mo_bi_ortho_tc_two_e, (mo_num, mo_num, mo_num,
 
 END_PROVIDER 
 
-! ---
+BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_transp, (mo_num, mo_num, mo_num, mo_num)]
+ implicit none
+ BEGIN_DOC
+  !
+  ! mo_bi_ortho_tc_two_e_transp(i,j,k,l) = <k l| V(r_12) |i j> = transpose of mo_bi_ortho_tc_two_e
+  !
+  ! the potential V(r_12) contains ALL TWO-E CONTRIBUTION OF THE TC-HAMILTONIAN
+  !
+ END_DOC
 
+ integer :: i,j,k,l
+ print*,'Providing mo_bi_ortho_tc_two_e_transp'
+ double precision :: t0,t1
+ call wall_time(t0)
+ do i = 1, mo_num
+  do j = 1, mo_num
+   do k = 1, mo_num
+    do l = 1, mo_num
+     mo_bi_ortho_tc_two_e_transp(i,j,k,l) = mo_bi_ortho_tc_two_e(k,l,i,j)
+    enddo
+   enddo
+  enddo
+ enddo
+ call wall_time(t1)
+ 
+ print *, ' WALL TIME for PROVIDING mo_bi_ortho_tc_two_e_transp (min)', (t1-t0)/60.d0
+
+END_PROVIDER 
+! ---
 
  BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj,          (mo_num,mo_num)]
 &BEGIN_PROVIDER [ double precision, mo_bi_ortho_tc_two_e_jj_exchange, (mo_num,mo_num)]
@@ -322,3 +332,23 @@ END_PROVIDER
 
 ! ---
 
+ BEGIN_PROVIDER [double precision, tc_2e_3idx_coulomb_integrals_transp , (mo_num,mo_num,mo_num)]
+&BEGIN_PROVIDER [double precision, tc_2e_3idx_exchange_integrals_transp, (mo_num,mo_num,mo_num)]
+
+  BEGIN_DOC
+  ! tc_2e_3idx_coulomb_integrals_transp (j,k,i) = <jk|ji> 
+  ! tc_2e_3idx_exchange_integrals_transp(j,k,i) = <kj|ji> 
+  END_DOC
+ implicit none
+ integer :: i, j, k
+
+  do i = 1, mo_num
+    do k = 1, mo_num
+      do j = 1, mo_num
+        tc_2e_3idx_coulomb_integrals_transp(j, k,i) = mo_bi_ortho_tc_two_e_transp(j ,k ,j ,i ) 
+        tc_2e_3idx_exchange_integrals_transp(j,k,i) = mo_bi_ortho_tc_two_e_transp(k ,j ,j ,i ) 
+      enddo
+    enddo
+  enddo
+
+END_PROVIDER 

plugins/local/bi_ortho_mos/bi_ort_mos_in_r.irp.f

@@ -1,135 +1,70 @@
 
-! TODO: left & right MO without duplicate AO calculation
-
-! ---
-
-BEGIN_PROVIDER[double precision, mos_r_in_r_array, (mo_num, n_points_final_grid)]
-
-  BEGIN_DOC
-  ! mos_in_r_array(i,j) = value of the ith RIGHT mo on the jth grid point
-  END_DOC
-
-  implicit none
-  integer          :: i, j
-  double precision :: mos_array(mo_num), r(3)
-
- !$OMP PARALLEL DO &
- !$OMP DEFAULT (NONE)  &
- !$OMP PRIVATE (i, j, r, mos_array) & 
- !$OMP SHARED (mos_r_in_r_array, n_points_final_grid, mo_num, final_grid_points)
-  do i = 1, n_points_final_grid
-    r(1) = final_grid_points(1,i)
-    r(2) = final_grid_points(2,i)
-    r(3) = final_grid_points(3,i)
-    call give_all_mos_r_at_r(r, mos_array)
-    do j = 1, mo_num
-      mos_r_in_r_array(j,i) = mos_array(j)
-    enddo
-  enddo
- !$OMP END PARALLEL DO
- 
-END_PROVIDER
-
-! ---
-
-BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
-
-  BEGIN_DOC
-  ! mos_r_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
-  END_DOC
-
-  implicit none
-  integer :: i,j
-
-  do i = 1, n_points_final_grid
-    do j = 1, mo_num
-      mos_r_in_r_array_transp(i,j) = mos_r_in_r_array(j,i) 
-    enddo
-  enddo
-
-END_PROVIDER
-
-! ---
-
-subroutine give_all_mos_r_at_r(r, mos_r_array)
-
-  BEGIN_DOC
-  ! mos_r_array(i) = ith RIGHT MO function evaluated at "r"
-  END_DOC
-
-  implicit none
-  double precision, intent(in)  :: r(3)
-  double precision, intent(out) :: mos_r_array(mo_num)
-  double precision              :: aos_array(ao_num)
-
-  call give_all_aos_at_r(r, aos_array)
-  call dgemv('N', mo_num, ao_num, 1.d0, mo_r_coef_transp, mo_num, aos_array, 1, 0.d0, mos_r_array, 1)
-
-end subroutine give_all_mos_r_at_r
-
-! ---
-
-BEGIN_PROVIDER[double precision, mos_l_in_r_array, (mo_num, n_points_final_grid)]
-
-  BEGIN_DOC
-  ! mos_in_r_array(i,j) = value of the ith LEFT mo on the jth grid point
-  END_DOC
-
-  implicit none
-  integer          :: i, j
-  double precision :: mos_array(mo_num), r(3)
-
- !$OMP PARALLEL DO &
- !$OMP DEFAULT (NONE)  &
- !$OMP PRIVATE (i,r,mos_array,j) & 
- !$OMP SHARED(mos_l_in_r_array,n_points_final_grid,mo_num,final_grid_points)
-  do i = 1, n_points_final_grid
-    r(1) = final_grid_points(1,i)
-    r(2) = final_grid_points(2,i)
-    r(3) = final_grid_points(3,i)
-    call give_all_mos_l_at_r(r, mos_array)
-    do j = 1, mo_num
-      mos_l_in_r_array(j,i) = mos_array(j)
-    enddo
-  enddo
- !$OMP END PARALLEL DO
- 
-END_PROVIDER
-
-! ---
-
-subroutine give_all_mos_l_at_r(r, mos_l_array)
-
-  BEGIN_DOC
-  ! mos_l_array(i) = ith LEFT MO function evaluated at "r"
-  END_DOC
-
-  implicit none
-  double precision, intent(in)  :: r(3)
-  double precision, intent(out) :: mos_l_array(mo_num)
-  double precision              :: aos_array(ao_num)
-
-  call give_all_aos_at_r(r, aos_array)
-  call dgemv('N', mo_num, ao_num, 1.d0, mo_l_coef_transp, mo_num, aos_array, 1, 0.d0, mos_l_array, 1)
-
-end subroutine give_all_mos_l_at_r
-
-! ---
-
  BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp, (n_points_final_grid, mo_num)]
+&BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp, (n_points_final_grid, mo_num)]
 
   BEGIN_DOC
-  ! mos_l_in_r_array_transp(i,j) = value of the jth mo on the ith grid point
+  !
+  ! mos_l_in_r_array_transp(i,j) = value of the jth left-mo  on the ith grid point
+  ! mos_r_in_r_array_transp(i,j) = value of the jth right-mo on the ith grid point
+  !
   END_DOC
 
   implicit none
-  integer :: i, j
 
+  integer                       :: i
+  double precision              :: tt0, tt1, tt2, tt3
+  double precision              :: r(3)
+  double precision, allocatable :: aos_r(:,:)
+
+  call wall_time(tt0)
+
+  allocate(aos_r(ao_num,n_points_final_grid))
+
+  ! provide everything required before OpenMP
+  r(1) = final_grid_points(1,1)
+  r(2) = final_grid_points(2,1)
+  r(3) = final_grid_points(3,1)
+  call give_all_aos_at_r(r, aos_r(1,1))
+
+
+  call wall_time(tt2)
+
+  !$OMP PARALLEL       &
+  !$OMP DEFAULT (NONE) &
+  !$OMP PRIVATE (i, r) & 
+  !$OMP SHARED(n_points_final_grid, final_grid_points, aos_r)
+  !$OMP DO
   do i = 1, n_points_final_grid
-    do j = 1, mo_num
-      mos_l_in_r_array_transp(i,j) = mos_l_in_r_array(j,i) 
-    enddo
+    r(1) = final_grid_points(1,i)
+    r(2) = final_grid_points(2,i)
+    r(3) = final_grid_points(3,i)
+    call give_all_aos_at_r(r, aos_r(1,i))
   enddo
+  !$OMP END DO
+  !$OMP END PARALLEL
+
+  call wall_time(tt3)
+  write(*,"(A,2X,F15.7)") ' wall time for AOs on r (sec) = ', (tt3 - tt2)
+
+
+  call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
+             1.d0,                                          &
+             aos_r(1,1), ao_num,                            &
+             mo_l_coef(1,1), ao_num,                        &
+             0.d0,                                          &
+             mos_l_in_r_array_transp(1,1), n_points_final_grid)
+
+  call dgemm("T", "N", n_points_final_grid, mo_num, ao_num, &
+             1.d0,                                          &
+             aos_r(1,1), ao_num,                            &
+             mo_r_coef(1,1), ao_num,                        &
+             0.d0,                                          &
+             mos_r_in_r_array_transp(1,1), n_points_final_grid)
+
+  deallocate(aos_r)
+
+  call wall_time(tt1)
+  write(*,"(A,2X,F15.7)") ' wall time for mos_l_in_r_array_transp & mos_r_in_r_array_transp (sec) = ', (tt1 - tt0)
 
 END_PROVIDER
 

plugins/local/bi_ortho_mos/bi_ort_mos_in_r_old.irp.f

@@ -0,0 +1,137 @@
+
+! TODO: left & right MO without duplicate AO calculation
+
+! ---
+
+BEGIN_PROVIDER[double precision, mos_r_in_r_array, (mo_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  ! mos_in_r_array(i,j) = value of the ith RIGHT mo on the jth grid point
+  END_DOC
+
+  implicit none
+  integer          :: i, j
+  double precision :: mos_array(mo_num), r(3)
+
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE)  &
+ !$OMP PRIVATE (i, j, r, mos_array) & 
+ !$OMP SHARED (mos_r_in_r_array, n_points_final_grid, mo_num, final_grid_points)
+  do i = 1, n_points_final_grid
+    r(1) = final_grid_points(1,i)
+    r(2) = final_grid_points(2,i)
+    r(3) = final_grid_points(3,i)
+    call give_all_mos_r_at_r(r, mos_array)
+    do j = 1, mo_num
+      mos_r_in_r_array(j,i) = mos_array(j)
+    enddo
+  enddo
+ !$OMP END PARALLEL DO
+ 
+END_PROVIDER
+
+! ---
+
+BEGIN_PROVIDER[double precision, mos_r_in_r_array_transp_old, (n_points_final_grid, mo_num)]
+
+  BEGIN_DOC
+  ! mos_r_in_r_array_transp_old(i,j) = value of the jth mo on the ith grid point
+  END_DOC
+
+  implicit none
+  integer :: i,j
+
+  do i = 1, n_points_final_grid
+    do j = 1, mo_num
+      mos_r_in_r_array_transp_old(i,j) = mos_r_in_r_array(j,i) 
+    enddo
+  enddo
+
+END_PROVIDER
+
+! ---
+
+subroutine give_all_mos_r_at_r(r, mos_r_array)
+
+  BEGIN_DOC
+  ! mos_r_array(i) = ith RIGHT MO function evaluated at "r"
+  END_DOC
+
+  implicit none
+  double precision, intent(in)  :: r(3)
+  double precision, intent(out) :: mos_r_array(mo_num)
+  double precision              :: aos_array(ao_num)
+
+  call give_all_aos_at_r(r, aos_array)
+  call dgemv('N', mo_num, ao_num, 1.d0, mo_r_coef_transp, mo_num, aos_array, 1, 0.d0, mos_r_array, 1)
+
+end subroutine give_all_mos_r_at_r
+
+! ---
+
+BEGIN_PROVIDER[double precision, mos_l_in_r_array, (mo_num, n_points_final_grid)]
+
+  BEGIN_DOC
+  ! mos_in_r_array(i,j) = value of the ith LEFT mo on the jth grid point
+  END_DOC
+
+  implicit none
+  integer          :: i, j
+  double precision :: mos_array(mo_num), r(3)
+
+ !$OMP PARALLEL DO &
+ !$OMP DEFAULT (NONE)  &
+ !$OMP PRIVATE (i,r,mos_array,j) & 
+ !$OMP SHARED(mos_l_in_r_array,n_points_final_grid,mo_num,final_grid_points)
+  do i = 1, n_points_final_grid
+    r(1) = final_grid_points(1,i)
+    r(2) = final_grid_points(2,i)
+    r(3) = final_grid_points(3,i)
+    call give_all_mos_l_at_r(r, mos_array)
+    do j = 1, mo_num
+      mos_l_in_r_array(j,i) = mos_array(j)
+    enddo
+  enddo
+ !$OMP END PARALLEL DO
+ 
+END_PROVIDER
+
+! ---
+
+subroutine give_all_mos_l_at_r(r, mos_l_array)
+
+  BEGIN_DOC
+  ! mos_l_array(i) = ith LEFT MO function evaluated at "r"
+  END_DOC
+
+  implicit none
+  double precision, intent(in)  :: r(3)
+  double precision, intent(out) :: mos_l_array(mo_num)
+  double precision              :: aos_array(ao_num)
+
+  call give_all_aos_at_r(r, aos_array)
+  call dgemv('N', mo_num, ao_num, 1.d0, mo_l_coef_transp, mo_num, aos_array, 1, 0.d0, mos_l_array, 1)
+
+end subroutine give_all_mos_l_at_r
+
+! ---
+
+BEGIN_PROVIDER[double precision, mos_l_in_r_array_transp_old, (n_points_final_grid,mo_num)]
+
+  BEGIN_DOC
+  ! mos_l_in_r_array_transp_old(i,j) = value of the jth mo on the ith grid point
+  END_DOC
+
+  implicit none
+  integer :: i, j
+
+  do i = 1, n_points_final_grid
+    do j = 1, mo_num
+      mos_l_in_r_array_transp_old(i,j) = mos_l_in_r_array(j,i) 
+    enddo
+  enddo
+
+END_PROVIDER
+
+! ---
+

plugins/local/bi_ortho_mos/overlap.irp.f

@@ -56,10 +56,10 @@
     print*,'Average trace of overlap_bi_ortho is different from 1 by ', dabs(accu_d-1.d0)
     print*,'And bi orthogonality is off by an average of ',accu_nd
     print*,'****************'
-    print*,'Overlap matrix betwee mo_l_coef and mo_r_coef  '
-    do i = 1, mo_num
-      write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
-    enddo
+    !print*,'Overlap matrix betwee mo_l_coef and mo_r_coef  '
+    !do i = 1, mo_num
+    !  write(*,'(100(F16.10,X))')overlap_bi_ortho(i,:)
+    !enddo
   endif
   print*,'Average trace of overlap_bi_ortho (should be 1.)'
   print*,'accu_d  = ',accu_d

plugins/local/cipsi_tc_bi_ortho/NEED

@@ -1,3 +1,4 @@
+cipsi_utils
 json
 mpi
 perturbation

plugins/local/cipsi_tc_bi_ortho/cipsi.irp.f

@@ -65,7 +65,7 @@ subroutine run_cipsi
 
   if (N_det > N_det_max) then
     psi_det(1:N_int,1:2,1:N_det) = psi_det_generators(1:N_int,1:2,1:N_det)
-    psi_coef(1:N_det,1:N_states) = psi_coef_sorted_tc_gen(1:N_det,1:N_states)
+    psi_coef(1:N_det,1:N_states) = psi_coef_sorted_gen(1:N_det,1:N_states)
     N_det = N_det_max
     soft_touch N_det psi_det psi_coef
     if (s2_eig) then

plugins/local/cipsi_tc_bi_ortho/energy.irp.f

@@ -15,37 +15,5 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
 
   pt2_E0_denominator = eigval_right_tc_bi_orth
 
-! if (initialize_pt2_E0_denominator) then
-!   if (h0_type == "EN") then
-!     pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
-!   else if (h0_type == "HF") then
-!     do i=1,N_states
-!       j = maxloc(abs(psi_coef(:,i)),1)
-!       pt2_E0_denominator(i) = psi_det_hii(j)
-!     enddo
-!   else if (h0_type == "Barycentric") then
-!     pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
-!   else if (h0_type == "CFG") then
-!     pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
-!   else
-!     print *,  h0_type, ' not implemented'
-!     stop
-!   endif
-!  do i=1,N_states
-!    call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
-!  enddo
-! else
-!   pt2_E0_denominator = -huge(1.d0)
-! endif
-
-END_PROVIDER
-
-
-BEGIN_PROVIDER [ double precision, pt2_overlap, (N_states, N_states) ]
- implicit none
- BEGIN_DOC
- ! Overlap between the perturbed wave functions
- END_DOC
- pt2_overlap(1:N_states,1:N_states) = 0.d0
 END_PROVIDER
 

plugins/local/cipsi_tc_bi_ortho/environment.irp.f

@@ -1,14 +0,0 @@
-BEGIN_PROVIDER [ integer, nthreads_pt2 ]
- implicit none
- BEGIN_DOC
- ! Number of threads for Davidson
- END_DOC
- nthreads_pt2 = nproc
- character*(32) :: env
- call getenv('QP_NTHREADS_PT2',env)
- if (trim(env) /= '') then
-   read(env,*) nthreads_pt2
-   call write_int(6,nthreads_pt2,'Target number of threads for PT2')
- endif
-END_PROVIDER
-

plugins/local/cipsi_tc_bi_ortho/get_d0_transp.irp.f

@@ -0,0 +1,108 @@
+subroutine get_d0_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
+  !todo: indices/conjg should be okay for complex
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
+  integer(bit_kind), intent(in) :: phasemask(N_int,2)
+  logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
+  integer(bit_kind) :: det(N_int, 2)
+  double precision, intent(in) :: coefs(N_states,2)
+  double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
+  double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
+  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
+
+  integer :: i, j, k, s, h1, h2, p1, p2, puti, putj, mm
+  double precision :: phase
+  double precision :: hij,hji
+  double precision, external :: get_phase_bi
+  logical :: ok
+
+  integer, parameter :: bant=1
+  double precision, allocatable :: hij_cache1(:), hij_cache2(:)
+  allocate (hij_cache1(mo_num),hij_cache2(mo_num))
+  double precision, allocatable :: hji_cache1(:), hji_cache2(:)
+  allocate (hji_cache1(mo_num),hji_cache2(mo_num))
+!  print*,'in get_d0_new'
+!  call debug_det(gen,N_int)
+!  print*,'coefs',coefs(1,:)
+
+  if(sp == 3) then ! AB
+    h1 = p(1,1)
+    h2 = p(1,2)
+    do p1=1, mo_num
+      if(bannedOrb(p1, 1)) cycle
+!      call get_mo_two_e_integrals_complex(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
+      do mm = 1, mo_num
+       hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,p1,h2,h1)
+       hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,p1,h2,h1)
+      enddo
+      !!!!!!!!!! <alpha|H|psi>
+      do p2=1, mo_num
+        if(bannedOrb(p2,2)) cycle
+        if(banned(p1, p2, bant)) cycle ! rentable?
+        if(p1 == h1 .or. p2 == h2) then
+          call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
+          ! call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
+!          call i_h_j_complex(det, gen, N_int, hij)
+          call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
+        else
+          phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
+          hij = hij_cache1(p2) * phase
+          hji = hji_cache1(p2) * phase
+        end if
+        if (hij == 0.d0.or.hji == 0.d0) cycle
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij  ! HOTSPOT
+          mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji  ! HOTSPOT
+        enddo
+      end do
+    end do
+
+  else ! AA BB
+    p1 = p(1,sp)
+    p2 = p(2,sp)
+    do puti=1, mo_num
+      if(bannedOrb(puti, sp)) cycle
+!      call get_mo_two_e_integrals_complex(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map,mo_integrals_map_2)
+!      call get_mo_two_e_integrals_complex(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map,mo_integrals_map_2)
+      do mm = 1, mo_num
+       hij_cache1(mm) = mo_bi_ortho_tc_two_e(mm,puti,p2,p1)
+       hij_cache2(mm) = mo_bi_ortho_tc_two_e(mm,puti,p1,p2)
+       hji_cache1(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p2,p1)
+       hji_cache2(mm) = mo_bi_ortho_tc_two_e_transp(mm,puti,p1,p2)
+      enddo
+      !!!!!!!!!! <alpha|H|psi>
+      do putj=puti+1, mo_num
+        if(bannedOrb(putj, sp)) cycle
+        if(banned(puti, putj, bant)) cycle ! rentable?
+        if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
+          call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
+          !call i_h_j_complex(gen, det, N_int, hij) ! need to take conjugate of this
+!          call i_h_j_complex(det, gen, N_int, hij)
+          call htilde_mu_mat_opt_bi_ortho_no_3e_both(det,gen,N_int, hij,hji)
+         if (hij == 0.d0.or.hji == 0.d0) cycle
+        else
+!          hij = (mo_two_e_integral_complex(p1, p2, puti, putj) -  mo_two_e_integral_complex(p2, p1, puti, putj))
+!          hij = (mo_bi_ortho_tc_two_e(p1, p2, puti, putj) -  mo_bi_ortho_tc_two_e(p2, p1, puti, putj))
+          hij = (mo_bi_ortho_tc_two_e(puti, putj, p1, p2) -  mo_bi_ortho_tc_two_e(puti, putj, p2, p1))
+          hji = (mo_bi_ortho_tc_two_e_transp(puti, putj, p1, p2) -  mo_bi_ortho_tc_two_e_transp(puti, putj, p2, p1))
+          if (hij == 0.d0.or.hji == 0.d0) cycle
+          phase = get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
+          hij = (hij) * phase
+          hji = (hji) * phase
+        end if
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
+          mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
+        enddo
+      end do
+
+    end do
+  end if
+
+  deallocate(hij_cache1,hij_cache2)
+end
+

plugins/local/cipsi_tc_bi_ortho/get_d1_transp.irp.f

@@ -0,0 +1,358 @@
+subroutine get_d1_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
+  !todo: indices should be okay for complex?
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in)  :: mask(N_int, 2), gen(N_int, 2)
+  integer(bit_kind), intent(in)  :: phasemask(N_int,2)
+  logical, intent(in)            :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
+  integer(bit_kind)              :: det(N_int, 2)
+  double precision, intent(in)   :: coefs(N_states,2)
+  double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
+  double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
+  integer, intent(in)            :: h(0:2,2), p(0:4,2), sp
+  double precision, external     :: get_phase_bi
+  double precision, external     :: mo_two_e_integral_complex
+  logical                        :: ok
+
+  logical, allocatable           :: lbanned(:,:)
+  integer                        :: puti, putj, ma, mi, s1, s2, i, i1, i2, j, istate
+  integer                        :: hfix, pfix, h1, h2, p1, p2, ib, k, l, mm
+
+  integer, parameter             :: turn2(2) = (/2,1/)
+  integer, parameter             :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
+
+  integer                        :: bant
+  double precision, allocatable :: hij_cache(:,:)
+  double precision               :: hij, tmp_rowij(N_states, mo_num), tmp_rowij2(N_states, mo_num),phase
+  double precision, allocatable :: hji_cache(:,:)
+  double precision               :: hji, tmp_rowji(N_states, mo_num), tmp_rowji2(N_states, mo_num)
+!  PROVIDE mo_integrals_map N_int
+!  print*,'in get_d1_new'
+!  call debug_det(gen,N_int)
+!  print*,'coefs',coefs(1,:)
+
+  allocate (lbanned(mo_num, 2))
+  allocate (hij_cache(mo_num,2))
+  allocate (hji_cache(mo_num,2))
+  lbanned = bannedOrb
+
+  do i=1, p(0,1)
+    lbanned(p(i,1), 1) = .true.
+  end do
+  do i=1, p(0,2)
+    lbanned(p(i,2), 2) = .true.
+  end do
+
+  ma = 1
+  if(p(0,2) >= 2) ma = 2
+  mi = turn2(ma)
+
+  bant = 1
+
+  if(sp == 3) then
+    !move MA
+    if(ma == 2) bant = 2
+    puti = p(1,mi)
+    hfix = h(1,ma)
+    p1 = p(1,ma)
+    p2 = p(2,ma)
+    if(.not. bannedOrb(puti, mi)) then
+!      call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!      call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+      do mm = 1, mo_num
+       hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
+       hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
+       hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
+       hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
+       do istate = 1,N_states
+        tmp_rowij(istate,mm)  = 0.d0
+        tmp_rowji(istate,mm)  = 0.d0
+       enddo
+      enddo
+      !! <alpha|H|psi>
+      do putj=1, hfix-1
+        if(lbanned(putj, ma)) cycle
+        if(banned(putj, puti,bant)) cycle
+        hij = hij_cache(putj,1) - hij_cache(putj,2)
+        hji = hji_cache(putj,1) - hji_cache(putj,2)
+        if (hij /= 0.d0.and.hji/=0.d0) then
+          phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+          hij = hij * phase
+          hji = hji * phase
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
+            tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
+          enddo
+        endif
+      end do
+      do putj=hfix+1, mo_num
+        if(lbanned(putj, ma)) cycle
+        if(banned(putj, puti,bant)) cycle
+        hij = hij_cache(putj,2) - hij_cache(putj,1)
+        hji = hji_cache(putj,2) - hji_cache(putj,1)
+        if (hij /= 0.d0.and.hji/=0.d0) then
+          phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+          hij = hij * phase
+          hji = hji * phase
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowij(k,putj) = tmp_rowij(k,putj) + hij * coefs(k,2)
+            tmp_rowji(k,putj) = tmp_rowji(k,putj) + hji * coefs(k,1)
+          enddo
+        endif
+      end do
+
+      if(ma == 1) then
+        mat_r(1:N_states,1:mo_num,puti) = mat_r(1:N_states,1:mo_num,puti) + tmp_rowij(1:N_states,1:mo_num)
+        mat_l(1:N_states,1:mo_num,puti) = mat_l(1:N_states,1:mo_num,puti) + tmp_rowji(1:N_states,1:mo_num)
+      else
+        do l=1,mo_num
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k,puti,l) = mat_r(k,puti,l) + tmp_rowij(k,l)
+            mat_l(k,puti,l) = mat_l(k,puti,l) + tmp_rowji(k,l)
+          enddo
+        enddo
+      end if
+
+    end if
+
+    !MOVE MI
+    pfix = p(1,mi)
+!    call get_mo_two_e_integrals_complex(hfix,pfix,p1,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!    call get_mo_two_e_integrals_complex(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+    do mm = 1, mo_num
+     do istate = 1,N_states
+      tmp_rowij(istate,mm)  = 0.d0
+      tmp_rowij2(istate,mm) = 0.d0
+      tmp_rowji(istate,mm)  = 0.d0
+      tmp_rowji2(istate,mm) = 0.d0
+     enddo
+     hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p1)
+     hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,pfix,p2)
+     hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p1)
+     hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,pfix,p2)
+    enddo
+    putj = p1
+    !! <alpha|H|psi>
+    do puti=1,mo_num !HOT
+      if(lbanned(puti,mi)) cycle
+      !p1 fixed
+      putj = p1
+      if(.not. banned(putj,puti,bant)) then
+        hij = hij_cache(puti,2)
+        hji = hji_cache(puti,2)
+        if (hij /= 0.d0.and.hji/=0.d0) then
+          phase = get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
+          hij = hij * phase
+          hji = hji * phase
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
+            tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
+          enddo
+        endif
+      end if
+!      
+      putj = p2
+      if(.not. banned(putj,puti,bant)) then
+        hij = hij_cache(puti,1)
+        hji = hji_cache(puti,1)
+        if (hij /= 0.d0.and.hji/=0.d0) then
+          phase = get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
+          hij = hij * phase
+          hji = hji * phase
+          do k=1,N_states
+            tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
+            tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
+          enddo
+        endif
+      end if
+    end do
+
+    if(mi == 1) then
+      mat_r(:,:,p1) = mat_r(:,:,p1) + tmp_rowij(:,:)
+      mat_r(:,:,p2) = mat_r(:,:,p2) + tmp_rowij2(:,:)
+      mat_l(:,:,p1) = mat_l(:,:,p1) + tmp_rowji(:,:)
+      mat_l(:,:,p2) = mat_l(:,:,p2) + tmp_rowji2(:,:)
+    else
+      do l=1,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij(k,l)
+          mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij2(k,l)
+          mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji(k,l)
+          mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji2(k,l)
+        enddo
+      enddo
+    end if
+
+  else  ! sp /= 3
+
+    if(p(0,ma) == 3) then
+      do i=1,3
+        hfix = h(1,ma)
+        puti = p(i, ma)
+        p1 = p(turn3(1,i), ma)
+        p2 = p(turn3(2,i), ma)
+!        call get_mo_two_e_integrals_complex(hfix,p1,p2,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!        call get_mo_two_e_integrals_complex(hfix,p2,p1,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+        do mm = 1, mo_num
+         hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,p2)
+         hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,p1)
+         hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,p2)
+         hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,p1)
+         do istate = 1, N_states
+          tmp_rowij(istate,mm) = 0.d0
+          tmp_rowji(istate,mm) = 0.d0
+         enddo
+        enddo
+    !! <alpha|H|psi>
+        do putj=1,hfix-1
+          if(banned(putj,puti,1)) cycle
+          if(lbanned(putj,ma)) cycle
+          hij = hij_cache(putj,1) - hij_cache(putj,2)
+          hji = hji_cache(putj,1) - hji_cache(putj,2)
+          if (hij /= 0.d0.and.hji/=0.d0) then
+            phase = get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
+            hij = hij * phase
+            hji = hji * phase
+            tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
+            tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
+          endif
+        end do
+        do putj=hfix+1,mo_num
+          if(banned(putj,puti,1)) cycle
+          if(lbanned(putj,ma)) cycle
+          hij = hij_cache(putj,2) - hij_cache(putj,1)
+          hji = hji_cache(putj,2) - hji_cache(putj,1)
+          if (hij /= 0.d0.and.hji/=0.d0) then
+            phase = get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
+            hij = hij * phase
+            hji = hji * phase
+            tmp_rowij(:,putj) = tmp_rowij(:,putj) + hij * coefs(:,2)
+            tmp_rowji(:,putj) = tmp_rowji(:,putj) + hji * coefs(:,1)
+          endif
+        end do
+
+        mat_r(:, :puti-1, puti) = mat_r(:, :puti-1, puti) + tmp_rowij(:,:puti-1)
+        mat_l(:, :puti-1, puti) = mat_l(:, :puti-1, puti) + tmp_rowji(:,:puti-1)
+        do l=puti,mo_num
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, puti, l) = mat_r(k, puti,l) + tmp_rowij(k,l)
+            mat_l(k, puti, l) = mat_l(k, puti,l) + tmp_rowji(k,l)
+          enddo
+        enddo
+      end do
+    else
+      hfix = h(1,mi)
+      pfix = p(1,mi)
+      p1 = p(1,ma)
+      p2 = p(2,ma)
+!      call get_mo_two_e_integrals_complex(hfix,p1,pfix,mo_num,hij_cache(1,1),mo_integrals_map,mo_integrals_map_2)
+!      call get_mo_two_e_integrals_complex(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map,mo_integrals_map_2)
+      do mm = 1, mo_num
+       hij_cache(mm,1) = mo_bi_ortho_tc_two_e(mm,hfix,p1,pfix)
+       hij_cache(mm,2) = mo_bi_ortho_tc_two_e(mm,hfix,p2,pfix)
+       hji_cache(mm,1) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p1,pfix)
+       hji_cache(mm,2) = mo_bi_ortho_tc_two_e_transp(mm,hfix,p2,pfix)
+       do istate = 1,N_states
+        tmp_rowij (istate,mm) =  0.d0
+        tmp_rowij2(istate,mm) = 0.d0
+        tmp_rowji (istate,mm) =  0.d0
+        tmp_rowji2(istate,mm) = 0.d0
+       enddo
+      enddo
+      putj = p2
+    !! <alpha|H|psi>
+      do puti=1,mo_num
+        if(lbanned(puti,ma)) cycle
+        putj = p2
+        if(.not. banned(puti,putj,1)) then
+          hij = hij_cache(puti,1)
+          hji = hji_cache(puti,1)
+          if (hij /= 0.d0.and.hji/=0.d0) then
+            phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
+            hij = hij * phase
+            hji = hji * phase
+            !DIR$ LOOP COUNT AVG(4)
+            do k=1,N_states
+              tmp_rowij(k,puti) = tmp_rowij(k,puti) + hij * coefs(k,2)
+              tmp_rowji(k,puti) = tmp_rowji(k,puti) + hji * coefs(k,1)
+            enddo
+          endif
+        end if
+
+        putj = p1
+        if(.not. banned(puti,putj,1)) then
+          hij = hij_cache(puti,2)
+          hji = hji_cache(puti,2)
+          if (hij /= 0.d0.and.hji/=0.d0) then
+            phase = get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
+            hij = hij * phase
+            hji = hji * phase
+            do k=1,N_states
+              tmp_rowij2(k,puti) = tmp_rowij2(k,puti) + hij * coefs(k,2)
+              tmp_rowji2(k,puti) = tmp_rowji2(k,puti) + hji * coefs(k,1)
+            enddo
+          endif
+        end if
+      end do
+      mat_r(:,:p2-1,p2) = mat_r(:,:p2-1,p2) + tmp_rowij(:,:p2-1)
+      mat_l(:,:p2-1,p2) = mat_l(:,:p2-1,p2) + tmp_rowji(:,:p2-1)
+      do l=p2,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k,p2,l) = mat_r(k,p2,l) + tmp_rowij(k,l)
+          mat_l(k,p2,l) = mat_l(k,p2,l) + tmp_rowji(k,l)
+        enddo
+      enddo
+      mat_r(:,:p1-1,p1) = mat_r(:,:p1-1,p1) + tmp_rowij2(:,:p1-1)
+      mat_l(:,:p1-1,p1) = mat_l(:,:p1-1,p1) + tmp_rowji2(:,:p1-1)
+      do l=p1,mo_num
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          mat_r(k,p1,l) = mat_r(k,p1,l) + tmp_rowij2(k,l)
+          mat_l(k,p1,l) = mat_l(k,p1,l) + tmp_rowji2(k,l)
+        enddo
+      enddo
+    end if
+  end if
+  deallocate(lbanned,hij_cache, hji_cache)
+
+ !! MONO
+    if(sp == 3) then
+      s1 = 1
+      s2 = 2
+    else
+      s1 = sp
+      s2 = sp
+    end if
+
+    do i1=1,p(0,s1)
+      ib = 1
+      if(s1 == s2) ib = i1+1
+      do i2=ib,p(0,s2)
+        p1 = p(i1,s1)
+        p2 = p(i2,s2)
+        if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
+        call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
+        ! gen is a selector; mask is ionized generator; det is alpha
+        ! hij is contribution to <psi|H|alpha>
+!        call i_h_j_complex(gen, det, N_int, hij)
+        call htilde_mu_mat_opt_bi_ortho_no_3e_both(det, gen, N_int, hij,hji)
+!        call htilde_mu_mat_opt_bi_ortho_no_3e(gen, det, N_int, hji)
+        !DIR$ LOOP COUNT AVG(4)
+        do k=1,N_states
+          ! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
+!          mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,1) * dconjg(hij)
+          mat_r(k, p1, p2) = mat_r(k, p1, p2) + coefs(k,2) * hij
+          mat_l(k, p1, p2) = mat_l(k, p1, p2) + coefs(k,1) * hji
+        enddo
+      end do
+    end do
+end
+

plugins/local/cipsi_tc_bi_ortho/get_d2_good.irp.f

@@ -25,9 +25,6 @@ subroutine get_d2_new(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h,
 
   integer :: bant
   bant = 1
-!  print*, 'in get_d2_new'
-!  call debug_det(gen,N_int)
-!  print*,'coefs',coefs(1,:)
 
   tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
 

plugins/local/cipsi_tc_bi_ortho/get_d2_transp.irp.f

@@ -0,0 +1,235 @@
+
+subroutine get_d2_new_transp(gen, phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, coefs)
+  !todo: indices/conjg should be correct for complex
+  use bitmasks
+  implicit none
+
+  integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
+  integer(bit_kind), intent(in) :: phasemask(N_int,2)
+  logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
+  double precision, intent(in) :: coefs(N_states,2)
+  double precision, intent(inout) :: mat_r(N_states, mo_num, mo_num)
+  double precision, intent(inout) :: mat_l(N_states, mo_num, mo_num)
+  integer, intent(in) :: h(0:2,2), p(0:4,2), sp
+
+  double precision, external :: get_phase_bi
+
+  integer :: i, j, k, tip, ma, mi, puti, putj
+  integer :: h1, h2, p1, p2, i1, i2
+  double precision :: phase
+  double precision :: hij,hji
+
+  integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0,  3,4, 0,0, 0,0,  2,4, 1,4, 0,0,  2,3, 1,3, 1,2 /), (/2,3,4/))
+  integer, parameter :: turn2(2) = (/2, 1/)
+  integer, parameter :: turn3(2,3) = reshape((/2,3,  1,3, 1,2/), (/2,3/))
+
+  integer :: bant
+  bant = 1
+
+  tip = p(0,1) * p(0,2) ! number of alpha particles times number of beta particles
+
+  ma = sp !1:(alpha,alpha); 2:(b,b); 3:(a,b)
+  if(p(0,1) > p(0,2)) ma = 1 ! more alpha particles than beta particles
+  if(p(0,1) < p(0,2)) ma = 2 ! fewer alpha particles than beta particles
+  mi = mod(ma, 2) + 1
+
+  if(sp == 3) then ! if one alpha and one beta xhole 
+    !(where xholes refer to the ionizations from the generator, not the holes occupied in the ionized generator)
+    if(ma == 2) bant = 2 ! if more beta particles than alpha particles
+
+    if(tip == 3) then ! if 3 of one particle spin and 1 of the other particle spin
+      puti = p(1, mi)
+      if(bannedOrb(puti, mi)) return
+      h1 = h(1, ma)
+      h2 = h(2, ma)
+
+      !! <alpha|H|psi>
+      do i = 1, 3    ! loop over all 3 combinations of 2 particles with spin ma
+        putj = p(i, ma)
+        if(banned(putj,puti,bant)) cycle
+        i1 = turn3(1,i)
+        i2 = turn3(2,i)
+        p1 = p(i1, ma)
+        p2 = p(i2, ma)
+        
+     ! |G> = |psi_{gen,i}>
+     ! |G'> = a_{x1} a_{x2} |G>
+     ! |alpha> = a_{puti}^{\dagger} a_{putj}^{\dagger} |G'>
+     ! |alpha> = t_{x1,x2}^{puti,putj} |G>
+     ! hij = <psi_{selectors,i}|H|alpha>
+     ! |alpha> = t_{p1,p2}^{h1,h2}|psi_{selectors,i}>
+        !todo: <i|H|j>  =  (<h1,h2|p1,p2> - <h1,h2|p2,p1>) * phase
+        !    <psi|H|j> +=  dconjg(c_i) * <i|H|j>
+        !      <j|H|i>  =  (<p1,p2|h1,h2> - <p2,p1|h1,h2>) * phase
+        !    <j|H|psi> +=  <j|H|i> * c_i
+
+!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! 
+        ! take the transpose of what's written above because later use the complex conjugate 
+
+!        hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e( h1, h2, p2, p1)
+!        hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2) - mo_bi_ortho_tc_two_e_transp( h1, h2, p2, p1)
+        hij = mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp( p1, p2, h2, h1)
+        hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)       - mo_bi_ortho_tc_two_e( p1, p2, h2, h1)
+        if (hij == 0.d0.or.hji==0.d0) cycle
+
+        ! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
+!        hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
+        phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
+        hij = hij * phase
+        hji = hji * phase
+
+        if(ma == 1) then ! if particle spins are (alpha,alpha,alpha,beta), then puti is beta and putj is alpha
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
+            mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
+          enddo
+        else            ! if particle spins are (beta,beta,beta,alpha), then puti is alpha and putj is beta
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
+            mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
+          enddo
+        end if
+      end do
+    else ! if 2 alpha and 2 beta particles
+      h1 = h(1,1)
+      h2 = h(1,2)
+      !! <alpha|H|psi>
+      do j = 1,2 ! loop over all 4 combinations of one alpha and one beta particle
+        putj = p(j, 2)
+        if(bannedOrb(putj, 2)) cycle
+        p2 = p(turn2(j), 2)
+        do i = 1,2
+          puti = p(i, 1)
+          if(banned(puti,putj,bant) .or. bannedOrb(puti,1)) cycle
+          p1 = p(turn2(i), 1)
+    ! hij = <psi_{selectors,i}|H|alpha> 
+!          hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
+!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! 
+        ! take the transpose of what's written above because later use the complex conjugate 
+!          hij = mo_bi_ortho_tc_two_e(h1, h2, p1, p2 )
+!          hji = mo_bi_ortho_tc_two_e_transp(h1, h2, p1, p2 )
+          hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2 )
+          hji = mo_bi_ortho_tc_two_e( p1, p2, h1, h2)
+          if (hij /= 0.d0.or.hji==0.d0) then
+            ! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
+!            hij = dconjg(hij) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
+            phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
+            hij = hij * phase
+            hji = hji * phase
+            !DIR$ LOOP COUNT AVG(4)
+            do k=1,N_states
+              mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
+              mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
+            enddo
+          endif
+        end do
+      end do
+    end if
+
+  else ! if holes are (a,a) or (b,b)
+    if(tip == 0) then ! if particles are (a,a,a,a) or (b,b,b,b)
+      h1 = h(1, ma)
+      h2 = h(2, ma)
+      !! <alpha|H|psi>
+      do i=1,3
+        puti = p(i, ma)
+        if(bannedOrb(puti,ma)) cycle
+        do j=i+1,4
+          putj = p(j, ma)
+          if(bannedOrb(putj,ma)) cycle
+          if(banned(puti,putj,1)) cycle
+
+          i1 = turn2d(1, i, j)
+          i2 = turn2d(2, i, j)
+          p1 = p(i1, ma)
+          p2 = p(i2, ma)
+!          hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2)
+!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! 
+        ! take the transpose of what's written above because later use the complex conjugate 
+          hij = mo_bi_ortho_tc_two_e_transp(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e_transp(p1, p2, h2,h1 )
+          hji = mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p1, p2, h2,h1 )
+          if (hij == 0.d0.or.hji == 0.d0) cycle
+
+          ! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
+!          hij = dconjg(hij) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
+          phase = get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
+          hij = hij * phase
+          hji = hji * phase
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, puti, putj) = mat_r(k, puti, putj) +coefs(k,2) * hij
+            mat_l(k, puti, putj) = mat_l(k, puti, putj) +coefs(k,1) * hji
+          enddo
+        end do
+      end do
+    else if(tip == 3) then ! if particles are (a,a,a,b) (ma=1,mi=2) or (a,b,b,b) (ma=2,mi=1)
+      h1 = h(1, mi)
+      h2 = h(1, ma)
+      p1 = p(1, mi)
+      !! <alpha|H|psi>
+      do i=1,3
+        puti = p(turn3(1,i), ma)
+        if(bannedOrb(puti,ma)) cycle
+        putj = p(turn3(2,i), ma)
+        if(bannedOrb(putj,ma)) cycle
+        if(banned(puti,putj,1)) cycle
+        p2 = p(i, ma)
+
+!        hij = mo_bi_ortho_tc_two_e(p1, p2, h1, h2)
+!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! 
+        ! take the transpose of what's written above because later use the complex conjugate 
+        hij = mo_bi_ortho_tc_two_e_transp(p1, p2 ,h1, h2)
+        hji = mo_bi_ortho_tc_two_e(p1, p2,h1, h2 )
+        if (hij == 0.d0) cycle
+
+        ! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
+!        hij = dconjg(hij) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
+        phase = get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2, N_int)
+        hij = hij * phase
+        hji = hji * phase
+        if (puti < putj) then
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
+            mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
+          enddo
+        else
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, putj, puti) = mat_r(k, putj, puti) + coefs(k,2) * hij
+            mat_l(k, putj, puti) = mat_l(k, putj, puti) + coefs(k,1) * hji
+          enddo
+        endif
+      end do
+    else ! tip == 4  (a,a,b,b)
+      puti = p(1, sp)
+      putj = p(2, sp)
+      if(.not. banned(puti,putj,1)) then
+        p1 = p(1, mi)
+        p2 = p(2, mi)
+        h1 = h(1, mi)
+        h2 = h(2, mi)
+      !! <alpha|H|psi>
+!        hij = (mo_bi_ortho_tc_two_e(p1, p2, h1, h2) - mo_bi_ortho_tc_two_e(p2,p1, h1, h2))
+!!!!!!!!!!!!! WARNING !!!!!!!!!!!!!!!! 
+        ! take the transpose of what's written above because later use the complex conjugate 
+        hij = (mo_bi_ortho_tc_two_e_transp(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e_transp(p2,p1,h1, h2))
+        hji = (mo_bi_ortho_tc_two_e(p1, p2,h1, h2) - mo_bi_ortho_tc_two_e(p2,p1,h1, h2))
+        if (hij /= 0.d0.or.hji==0.d0) then
+          ! take conjugate to get contribution to <alpha|H|psi> instead of <psi|H|alpha>
+!          hij = dconjg(hij) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
+          phase = get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2, N_int)
+          hij = hij * phase
+          hji = hji* phase
+          !DIR$ LOOP COUNT AVG(4)
+          do k=1,N_states
+            mat_r(k, puti, putj) = mat_r(k, puti, putj) + coefs(k,2) * hij
+            mat_l(k, puti, putj) = mat_l(k, puti, putj) + coefs(k,1) * hji
+          enddo
+        end if
+      end if
+    end if
+  end if
+end

plugins/local/cipsi_tc_bi_ortho/pt2.irp.f

@@ -65,8 +65,12 @@ subroutine tc_pt2
   call pt2_dealloc(pt2_data_err)
   call pt2_alloc(pt2_data, N_states)
   call pt2_alloc(pt2_data_err, N_states)
+  if(transpose_two_e_int)then
+   provide mo_bi_ortho_tc_two_e_transp tc_2e_3idx_coulomb_integrals_transp
+  endif
   call ZMQ_pt2(E_tc, pt2_data, pt2_data_err, relative_error,0) ! Stochastic PT2 and selection
   call diagonalize_CI_tc_bi_ortho(ndet, E_tc,norm,pt2_data,print_pt2)
+  call print_summary_tc(psi_energy_with_nucl_rep, pt2_data, pt2_data_err, N_det, N_configuration, N_states, psi_s2)
 
 end
 

plugins/local/cipsi_tc_bi_ortho/pt2_stoch_routines.irp.f

@@ -1,868 +1,3 @@
-BEGIN_PROVIDER [ integer, pt2_stoch_istate ]
- implicit none
- BEGIN_DOC
- ! State for stochatsic PT2
- END_DOC
- pt2_stoch_istate = 1
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer, pt2_F, (N_det_generators) ]
-&BEGIN_PROVIDER [ integer, pt2_n_tasks_max ]
-  implicit none
-  logical, external :: testTeethBuilding
-  integer :: i,j
-  pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num  - n_core_orb*2
-  pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
-  call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
-
-  pt2_F(:) = max(int(sqrt(float(pt2_n_tasks_max))),1)
-  do i=1,pt2_n_0(1+pt2_N_teeth/4)
-    pt2_F(i) = pt2_n_tasks_max*pt2_min_parallel_tasks
-  enddo
-  do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/4), pt2_n_0(pt2_N_teeth-pt2_N_teeth/10)
-    pt2_F(i) = pt2_min_parallel_tasks
-  enddo
-  do i=1+pt2_n_0(pt2_N_teeth-pt2_N_teeth/10), N_det_generators
-    pt2_F(i) = 1
-  enddo
-
-END_PROVIDER
-
- BEGIN_PROVIDER [ integer, pt2_N_teeth ]
-&BEGIN_PROVIDER [ integer, pt2_minDetInFirstTeeth ]
-  implicit none
-  logical, external :: testTeethBuilding
-
-  if(N_det_generators < 500) then
-    pt2_minDetInFirstTeeth = 1
-    pt2_N_teeth = 1
-  else
-    pt2_minDetInFirstTeeth = min(5, N_det_generators)
-    do pt2_N_teeth=100,2,-1
-      if(testTeethBuilding(pt2_minDetInFirstTeeth, pt2_N_teeth)) exit
-    end do
-  end if
-  call write_int(6,pt2_N_teeth,'Number of comb teeth')
-END_PROVIDER
-
-
-logical function testTeethBuilding(minF, N)
-  implicit none
-  integer, intent(in) :: minF, N
-  integer :: n0, i
-  double precision :: u0, Wt, r
-
-  double precision, allocatable :: tilde_w(:), tilde_cW(:)
-  integer, external :: dress_find_sample
-
-  double precision :: rss
-  double precision, external :: memory_of_double, memory_of_int
-
-  rss = memory_of_double(2*N_det_generators+1)
-  call check_mem(rss,irp_here)
-
-  allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
-
-  double precision :: norm2
-  norm2 = 0.d0
-  do i=N_det_generators,1,-1
-    tilde_w(i)  = psi_coef_sorted_tc_gen(i,pt2_stoch_istate) * &
-                  psi_coef_sorted_tc_gen(i,pt2_stoch_istate)
-    norm2 = norm2 + tilde_w(i)
-  enddo
-
-  f = 1.d0/norm2
-  tilde_w(:) = tilde_w(:) * f
-
-  tilde_cW(0) = -1.d0
-  do i=1,N_det_generators
-    tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
-  enddo
-  tilde_cW(:) = tilde_cW(:) + 1.d0
-  deallocate(tilde_w)
-
-  n0 = 0
-  testTeethBuilding = .false.
-  double precision :: f
-  integer :: minFN
-  minFN = N_det_generators - minF * N
-  f = 1.d0/dble(N)
-  do
-    u0 = tilde_cW(n0)
-    r = tilde_cW(n0 + minF)
-    Wt = (1d0 - u0) * f
-    if (dabs(Wt) <= 1.d-3) then
-      exit
-    endif
-    if(Wt >= r - u0) then
-       testTeethBuilding = .true.
-       exit
-    end if
-    n0 += 1
-    if(n0 > minFN) then
-      exit
-    end if
-  end do
-  deallocate(tilde_cW)
-
-end function
-
-
-
-subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
-  use f77_zmq
-  use selection_types
-
-  implicit none
-
-  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket, zmq_socket_pull
-  integer, intent(in)            :: N_in
-!  integer, intent(inout)         :: N_in
-  double precision, intent(in)   :: relative_error, E(N_states)
-  type(pt2_type), intent(inout)  :: pt2_data, pt2_data_err
-!
-  integer                        :: i, N
-
-  double precision               :: state_average_weight_save(N_states), w(N_states,4)
-  integer(ZMQ_PTR), external     :: new_zmq_to_qp_run_socket
-  type(selection_buffer)         :: b
-
-  PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
-  PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
-  PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc psi_det_sorted_tc
-  PROVIDE psi_det_hii selection_weight pseudo_sym
-  PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
-  PROVIDE excitation_beta_max  excitation_alpha_max excitation_max
-
-  if (h0_type == 'CFG') then
-    PROVIDE psi_configuration_hii det_to_configuration
-  endif
-
-  if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
-    print*,'ZMQ_selection'
-    call ZMQ_selection(N_in, pt2_data)
-  else
-    print*,'else ZMQ_selection'
-
-    N = max(N_in,1) * N_states
-    state_average_weight_save(:) = state_average_weight(:)
-    if (int(N,8)*2_8 > huge(1)) then
-      print *,  irp_here, ': integer too large'
-      stop -1
-    endif
-    call create_selection_buffer(N, N*2, b)
-    ASSERT (associated(b%det))
-    ASSERT (associated(b%val))
-
-    do pt2_stoch_istate=1,N_states
-      state_average_weight(:) = 0.d0
-      state_average_weight(pt2_stoch_istate) = 1.d0
-      TOUCH state_average_weight pt2_stoch_istate selection_weight
-
-      PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
-      PROVIDE pt2_u pt2_J pt2_R
-      call new_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
-
-      integer, external              :: zmq_put_psi
-      integer, external              :: zmq_put_N_det_generators
-      integer, external              :: zmq_put_N_det_selectors
-      integer, external              :: zmq_put_dvector
-      integer, external              :: zmq_put_ivector
-      if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
-        stop 'Unable to put psi on ZMQ server'
-      endif
-      if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
-        stop 'Unable to put N_det_generators on ZMQ server'
-      endif
-      if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
-        stop 'Unable to put N_det_selectors on ZMQ server'
-      endif
-      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
-        stop 'Unable to put energy on ZMQ server'
-      endif
-      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
-        stop 'Unable to put state_average_weight on ZMQ server'
-      endif
-      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
-        stop 'Unable to put selection_weight on ZMQ server'
-      endif
-      if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
-        stop 'Unable to put pt2_stoch_istate on ZMQ server'
-      endif
-      if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
-        stop 'Unable to put threshold_generators on ZMQ server'
-      endif
-
-
-      integer, external :: add_task_to_taskserver
-      character(300000) :: task
-
-      integer :: j,k,ipos,ifirst
-      ifirst=0
-
-      ipos=0
-      do i=1,N_det_generators
-        if (pt2_F(i) > 1) then
-          ipos += 1
-        endif
-      enddo
-      call write_int(6,sum(pt2_F),'Number of tasks')
-      call write_int(6,ipos,'Number of fragmented tasks')
-
-      ipos=1
-      do i= 1, N_det_generators
-        do j=1,pt2_F(pt2_J(i))
-          write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, pt2_J(i), N_in
-          ipos += 30
-          if (ipos > 300000-30) then
-            if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
-              stop 'Unable to add task to task server'
-            endif
-            ipos=1
-            if (ifirst == 0) then
-              ifirst=1
-              if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
-                print *,  irp_here, ': Failed in zmq_set_running'
-              endif
-            endif
-          endif
-        end do
-      enddo
-      if (ipos > 1) then
-        if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
-          stop 'Unable to add task to task server'
-        endif
-      endif
-
-      integer, external :: zmq_set_running
-      if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
-        print *,  irp_here, ': Failed in zmq_set_running'
-      endif
-
-
-      double precision :: mem_collector, mem, rss
-
-      call resident_memory(rss)
-
-      mem_collector = 8.d0 *                  & ! bytes
-            ( 1.d0*pt2_n_tasks_max            & ! task_id, index
-            + 0.635d0*N_det_generators        & ! f,d
-            + pt2_n_tasks_max*pt2_type_size(N_states) & ! pt2_data_task
-            + N_det_generators*pt2_type_size(N_states)  & ! pt2_data_I
-            + 4.d0*(pt2_N_teeth+1)            & ! S, S2, T2, T3
-            + 1.d0*(N_int*2.d0*N + N)         & ! selection buffer
-            + 1.d0*(N_int*2.d0*N + N)         & ! sort selection buffer
-            ) / 1024.d0**3
-
-      integer :: nproc_target, ii
-      nproc_target = nthreads_pt2
-      ii = min(N_det, (elec_alpha_num*(mo_num-elec_alpha_num))**2)
-
-      do
-        mem = mem_collector +                   & !
-              nproc_target * 8.d0 *             & ! bytes
-              ( 0.5d0*pt2_n_tasks_max           & ! task_id
-              + 64.d0*pt2_n_tasks_max           & ! task
-              + pt2_type_size(N_states)*pt2_n_tasks_max*N_states   & ! pt2, variance, overlap
-              + 1.d0*pt2_n_tasks_max            & ! i_generator, subset
-              + 1.d0*(N_int*2.d0*ii+ ii)        & ! selection buffer
-              + 1.d0*(N_int*2.d0*ii+ ii)        & ! sort selection buffer
-              + 2.0d0*(ii)                      & ! preinteresting, interesting,
-                                                  ! prefullinteresting, fullinteresting
-              + 2.0d0*(N_int*2*ii)              & ! minilist, fullminilist
-              + 1.0d0*(N_states*mo_num*mo_num)  & ! mat
-              ) / 1024.d0**3
-
-        if (nproc_target == 0) then
-          call check_mem(mem,irp_here)
-          nproc_target = 1
-          exit
-        endif
-
-        if (mem+rss < qp_max_mem) then
-          exit
-        endif
-
-        nproc_target = nproc_target - 1
-
-      enddo
-      call write_int(6,nproc_target,'Number of threads for PT2')
-      call write_double(6,mem,'Memory (Gb)')
-
-      call omp_set_max_active_levels(1)
-
-
-      print '(A)', '========== ======================= ===================== ===================== ==========='
-      print '(A)', ' Samples          Energy                Variance               Norm^2          Seconds'
-      print '(A)', '========== ======================= ===================== ===================== ==========='
-
-      PROVIDE global_selection_buffer
-
-      !$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1)            &
-          !$OMP  PRIVATE(i)
-      i = omp_get_thread_num()
-      if (i==0) then
-
-        call pt2_collector(zmq_socket_pull, E(pt2_stoch_istate),relative_error, pt2_data, pt2_data_err, b, N)
-        pt2_data % rpt2(pt2_stoch_istate) =  &
-          pt2_data % pt2(pt2_stoch_istate)/(1.d0+pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
-
-        !TODO : We should use here the correct formula for the error of X/Y
-        pt2_data_err % rpt2(pt2_stoch_istate) =  &
-          pt2_data_err % pt2(pt2_stoch_istate)/(1.d0 + pt2_data % overlap(pt2_stoch_istate,pt2_stoch_istate))
-
-      else
-        call pt2_slave_inproc(i)
-      endif
-      !$OMP END PARALLEL
-      call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'pt2')
-      call omp_set_max_active_levels(8)
-
-      print '(A)', '========== ======================= ===================== ===================== ==========='
-
-    do k=1,N_states
-      pt2_overlap(pt2_stoch_istate,k) = pt2_data % overlap(k,pt2_stoch_istate)
-    enddo
-    SOFT_TOUCH pt2_overlap
-
-    enddo
-    FREE pt2_stoch_istate
-
-    ! Symmetrize overlap
-    do j=2,N_states
-     do i=1,j-1
-       pt2_overlap(i,j) = 0.5d0 * (pt2_overlap(i,j) + pt2_overlap(j,i))
-       pt2_overlap(j,i) = pt2_overlap(i,j)
-     enddo
-    enddo
-
-    print *, 'Overlap of perturbed states:'
-    do k=1,N_states
-      print *, pt2_overlap(k,:)
-    enddo
-    print *, '-------'
-
-    if (N_in > 0) then
-      b%cur = min(N_in,b%cur)
-      if (s2_eig) then
-        call make_selection_buffer_s2(b)
-      else
-        call remove_duplicates_in_selection_buffer(b)
-      endif
-      call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
-    endif
-    call delete_selection_buffer(b)
-
-    state_average_weight(:) = state_average_weight_save(:)
-    TOUCH state_average_weight
-    call update_pt2_and_variance_weights(pt2_data, N_states)
-  endif
-
-
-end subroutine
-
-
-subroutine pt2_slave_inproc(i)
-  implicit none
-  integer, intent(in)            :: i
-
-  PROVIDE global_selection_buffer
-  call run_pt2_slave(1,i,pt2_e0_denominator)
+subroutine provide_for_zmq_pt2
+  PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc psi_det_sorted_tc_order
 end
-
-
-subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_err, b, N_)
-  use f77_zmq
-  use selection_types
-  use bitmasks
-  implicit none
-
-
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
-  double precision, intent(in)   :: relative_error, E
-  type(pt2_type), intent(inout)  :: pt2_data, pt2_data_err
-  type(selection_buffer), intent(inout) :: b
-  integer, intent(in)            :: N_
-
-  type(pt2_type), allocatable    :: pt2_data_task(:)
-  type(pt2_type), allocatable    :: pt2_data_I(:)
-  type(pt2_type), allocatable    :: pt2_data_S(:)
-  type(pt2_type), allocatable    :: pt2_data_S2(:)
-  type(pt2_type)                 :: pt2_data_teeth
-  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
-  integer, external :: zmq_delete_tasks_async_send
-  integer, external :: zmq_delete_tasks_async_recv
-  integer, external :: zmq_abort
-  integer, external :: pt2_find_sample_lr
-
-  PROVIDE pt2_stoch_istate
-
-  integer :: more, n, i, p, c, t, n_tasks, U
-  integer, allocatable :: task_id(:)
-  integer, allocatable :: index(:)
-
-  double precision :: v, x, x2, x3, avg, avg2, avg3(N_states), eqt, E0, v0, n0(N_states)
-  double precision :: eqta(N_states)
-  double precision :: time, time1, time0
-
-  integer, allocatable :: f(:)
-  logical, allocatable :: d(:)
-  logical :: do_exit, stop_now, sending
-  logical, external :: qp_stop
-  type(selection_buffer) :: b2
-
-
-  double precision :: rss
-  double precision, external :: memory_of_double, memory_of_int
-
-  sending =.False.
-
-  rss  = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
-  rss += memory_of_double(N_states*N_det_generators)*3.d0
-  rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0
-  rss += memory_of_double(pt2_N_teeth+1)*4.d0
-  call check_mem(rss,irp_here)
-
-  ! If an allocation is added here, the estimate of the memory should also be
-  ! updated in ZMQ_pt2
-  allocate(task_id(pt2_n_tasks_max), index(pt2_n_tasks_max), f(N_det_generators))
-  allocate(d(N_det_generators+1))
-  allocate(pt2_data_task(pt2_n_tasks_max))
-  allocate(pt2_data_I(N_det_generators))
-  allocate(pt2_data_S(pt2_N_teeth+1))
-  allocate(pt2_data_S2(pt2_N_teeth+1))
-
-
-
-  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-  call create_selection_buffer(N_, N_*2, b2)
-
-
-  pt2_data % pt2(pt2_stoch_istate) = -huge(1.)
-  pt2_data_err % pt2(pt2_stoch_istate) = huge(1.)
-  pt2_data % variance(pt2_stoch_istate) = huge(1.)
-  pt2_data_err % variance(pt2_stoch_istate) = huge(1.)
-  pt2_data % overlap(:,pt2_stoch_istate) = 0.d0
-  pt2_data_err % overlap(:,pt2_stoch_istate) = huge(1.)
-  n = 1
-  t = 0
-  U = 0
-  do i=1,pt2_n_tasks_max
-    call pt2_alloc(pt2_data_task(i),N_states)
-  enddo
-  do i=1,pt2_N_teeth+1
-    call pt2_alloc(pt2_data_S(i),N_states)
-    call pt2_alloc(pt2_data_S2(i),N_states)
-  enddo
-  do i=1,N_det_generators
-    call pt2_alloc(pt2_data_I(i),N_states)
-  enddo
-  f(:) = pt2_F(:)
-  d(:) = .false.
-  n_tasks = 0
-  E0 = E
-  v0 = 0.d0
-  n0(:) = 0.d0
-  more = 1
-  call wall_time(time0)
-  time1 = time0
-
-  do_exit = .false.
-  stop_now = .false.
-  do while (n <= N_det_generators)
-    if(f(pt2_J(n)) == 0) then
-      d(pt2_J(n)) = .true.
-      do while(d(U+1))
-        U += 1
-      end do
-
-      ! Deterministic part
-      do while(t <= pt2_N_teeth)
-        if(U >= pt2_n_0(t+1)) then
-          t=t+1
-          E0 = 0.d0
-          v0 = 0.d0
-          n0(:) = 0.d0
-          do i=pt2_n_0(t),1,-1
-            E0 += pt2_data_I(i) % pt2(pt2_stoch_istate)
-            v0 += pt2_data_I(i) % variance(pt2_stoch_istate)
-            n0(:) += pt2_data_I(i) % overlap(:,pt2_stoch_istate)
-          end do
-        else
-          exit
-        end if
-      end do
-
-      ! Add Stochastic part
-      c = pt2_R(n)
-      if(c > 0) then
-
-        call pt2_alloc(pt2_data_teeth,N_states)
-        do p=pt2_N_teeth, 1, -1
-          v = pt2_u_0 + pt2_W_T * (pt2_u(c) + dble(p-1))
-          i = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(p),pt2_n_0(p+1))
-          v = pt2_W_T / pt2_w(i)
-          call pt2_add ( pt2_data_teeth,  v,  pt2_data_I(i) )
-          call pt2_add ( pt2_data_S(p),  1.d0,  pt2_data_teeth )
-          call pt2_add2( pt2_data_S2(p), 1.d0,  pt2_data_teeth )
-        enddo
-        call pt2_dealloc(pt2_data_teeth)
-
-        avg  = E0 + pt2_data_S(t) % pt2(pt2_stoch_istate) / dble(c)
-        avg2 = v0 + pt2_data_S(t) % variance(pt2_stoch_istate) / dble(c)
-        avg3(:) = n0(:) + pt2_data_S(t) % overlap(:,pt2_stoch_istate) / dble(c)
-        if ((avg /= 0.d0) .or. (n == N_det_generators) ) then
-          do_exit = .true.
-        endif
-        if (qp_stop()) then
-          stop_now = .True.
-        endif
-        pt2_data % pt2(pt2_stoch_istate) = avg
-        pt2_data % variance(pt2_stoch_istate) = avg2
-        pt2_data % overlap(:,pt2_stoch_istate) = avg3(:)
-        call wall_time(time)
-        ! 1/(N-1.5) : see  Brugger, The American Statistician (23) 4 p. 32 (1969)
-        if(c > 2) then
-          eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
-          eqt = sqrt(eqt / (dble(c) - 1.5d0))
-          pt2_data_err % pt2(pt2_stoch_istate) = eqt
-
-          eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
-          eqt = sqrt(eqt / (dble(c) - 1.5d0))
-          pt2_data_err % variance(pt2_stoch_istate) = eqt
-
-          eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability
-          eqta(:) = sqrt(eqta(:) / (dble(c) - 1.5d0))
-          pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:)
-
-
-          if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
-            time1 = time
-            print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
-              pt2_data     % pt2(pt2_stoch_istate) +E, &
-              pt2_data_err % pt2(pt2_stoch_istate), &
-              pt2_data     % variance(pt2_stoch_istate), &
-              pt2_data_err % variance(pt2_stoch_istate), &
-              pt2_data     % overlap(pt2_stoch_istate,pt2_stoch_istate), &
-              pt2_data_err % overlap(pt2_stoch_istate,pt2_stoch_istate), &
-              time-time0
-            if (stop_now .or. (                                      &
-                  (do_exit .and. (dabs(pt2_data_err % pt2(pt2_stoch_istate)) /    &
-                  (1.d-20 + dabs(pt2_data % pt2(pt2_stoch_istate)) ) <= relative_error))) ) then
-              if (zmq_abort(zmq_to_qp_run_socket) == -1) then
-                call sleep(10)
-                if (zmq_abort(zmq_to_qp_run_socket) == -1) then
-                  print *, irp_here, ': Error in sending abort signal (2)'
-                endif
-              endif
-            endif
-          endif
-        endif
-      end if
-      n += 1
-    else if(more == 0) then
-      exit
-    else
-      call pull_pt2_results(zmq_socket_pull, index, pt2_data_task, task_id, n_tasks, b2)
-      if(n_tasks > pt2_n_tasks_max)then
-       print*,'PB !!!'
-       print*,'If you see this, send a bug report with the following content'
-       print*,irp_here
-       print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
-       stop -1
-      endif
-      if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
-          stop 'PT2: Unable to delete tasks (send)'
-      endif
-      do i=1,n_tasks
-        if(index(i).gt.size(pt2_data_I,1).or.index(i).lt.1)then
-         print*,'PB !!!'
-         print*,'If you see this, send a bug report with the following content'
-         print*,irp_here
-         print*,'i,index(i),size(pt2_data_I,1) = ',i,index(i),size(pt2_data_I,1)
-         stop -1
-        endif
-        call pt2_add(pt2_data_I(index(i)),1.d0,pt2_data_task(i))
-        f(index(i)) -= 1
-      end do
-      do i=1, b2%cur
-        ! We assume the pulled buffer is sorted
-        if (b2%val(i) > b%mini) exit
-        call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
-      end do
-      if (zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
-          stop 'PT2: Unable to delete tasks (recv)'
-      endif
-    end if
-  end do
-  do i=1,N_det_generators
-    call pt2_dealloc(pt2_data_I(i))
-  enddo
-  do i=1,pt2_N_teeth+1
-    call pt2_dealloc(pt2_data_S(i))
-    call pt2_dealloc(pt2_data_S2(i))
-  enddo
-  do i=1,pt2_n_tasks_max
-    call pt2_dealloc(pt2_data_task(i))
-  enddo
-!print *,  'deleting b2'
-  call delete_selection_buffer(b2)
-!print *,  'sorting b'
-  call sort_selection_buffer(b)
-!print *,  'done'
-  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-
-end subroutine
-
-
-integer function pt2_find_sample(v, w)
-  implicit none
-  double precision, intent(in) :: v, w(0:N_det_generators)
-  integer, external :: pt2_find_sample_lr
-
-  pt2_find_sample = pt2_find_sample_lr(v, w, 0, N_det_generators)
-end function
-
-
-integer function pt2_find_sample_lr(v, w, l_in, r_in)
-  implicit none
-  double precision, intent(in) :: v, w(0:N_det_generators)
-  integer, intent(in) :: l_in,r_in
-  integer :: i,l,r
-
-  l=l_in
-  r=r_in
-
-  do while(r-l > 1)
-    i = shiftr(r+l,1)
-    if(w(i) < v) then
-      l = i
-    else
-      r = i
-    end if
-  end do
-  i = r
-  do r=i+1,N_det_generators
-    if (w(r) /= w(i)) then
-      exit
-    endif
-  enddo
-  pt2_find_sample_lr = r-1
-end function
-
-
-BEGIN_PROVIDER [ integer, pt2_n_tasks ]
- implicit none
- BEGIN_DOC
- ! Number of parallel tasks for the Monte Carlo
- END_DOC
- pt2_n_tasks = N_det_generators
-END_PROVIDER
-
-BEGIN_PROVIDER[ double precision, pt2_u, (N_det_generators)]
-  implicit none
-  integer, allocatable :: seed(:)
-  integer :: m,i
-  call random_seed(size=m)
-  allocate(seed(m))
-  do i=1,m
-    seed(i) = i
-  enddo
-  call random_seed(put=seed)
-  deallocate(seed)
-
-  call RANDOM_NUMBER(pt2_u)
- END_PROVIDER
-
- BEGIN_PROVIDER[ integer, pt2_J, (N_det_generators)]
-&BEGIN_PROVIDER[ integer, pt2_R, (N_det_generators)]
-  implicit none
-  BEGIN_DOC
-! pt2_J contains the list of generators after ordering them according to the
-! Monte Carlo sampling.
-!
-! pt2_R(i) is the number of combs drawn when determinant i is computed.
-  END_DOC
-  integer                :: N_c, N_j
-  integer                :: U, t, i
-  double precision       :: v
-  integer, external      :: pt2_find_sample_lr
-
-  logical, allocatable :: pt2_d(:)
-  integer :: m,l,r,k
-  integer :: ncache
-  integer, allocatable :: ii(:,:)
-  double precision :: dt
-
-  ncache = min(N_det_generators,10000)
-
-  double precision :: rss
-  double precision, external :: memory_of_double, memory_of_int
-  rss = memory_of_int(ncache)*dble(pt2_N_teeth) + memory_of_int(N_det_generators)
-  call check_mem(rss,irp_here)
-
-  allocate(ii(pt2_N_teeth,ncache),pt2_d(N_det_generators))
-
-  pt2_R(:) = 0
-  pt2_d(:) = .false.
-  N_c = 0
-  N_j = pt2_n_0(1)
-  do i=1,N_j
-      pt2_d(i) = .true.
-      pt2_J(i) = i
-  end do
-
-  U = 0
-  do while(N_j < pt2_n_tasks)
-
-    if (N_c+ncache > N_det_generators) then
-      ncache = N_det_generators - N_c
-    endif
-
-    !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(dt,v,t,k)
-    do k=1, ncache
-      dt = pt2_u_0
-      do t=1, pt2_N_teeth
-        v = dt + pt2_W_T *pt2_u(N_c+k)
-        dt = dt + pt2_W_T
-        ii(t,k) = pt2_find_sample_lr(v, pt2_cW,pt2_n_0(t),pt2_n_0(t+1))
-      end do
-    enddo
-    !$OMP END PARALLEL DO
-
-    do k=1,ncache
-      !ADD_COMB
-      N_c = N_c+1
-      do t=1, pt2_N_teeth
-        i = ii(t,k)
-        if(.not. pt2_d(i)) then
-          N_j += 1
-          pt2_J(N_j) = i
-          pt2_d(i) = .true.
-        end if
-      end do
-
-      pt2_R(N_j) = N_c
-
-      !FILL_TOOTH
-      do while(U < N_det_generators)
-        U += 1
-        if(.not. pt2_d(U)) then
-          N_j += 1
-          pt2_J(N_j) = U
-          pt2_d(U) = .true.
-          exit
-        end if
-      end do
-      if (N_j >= pt2_n_tasks) exit
-    end do
-  enddo
-
-  if(N_det_generators > 1) then
-    pt2_R(N_det_generators-1) = 0
-    pt2_R(N_det_generators) = N_c
-  end if
-
-  deallocate(ii,pt2_d)
-
-END_PROVIDER
-
-
-
- BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
-&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
-&BEGIN_PROVIDER [ double precision, pt2_W_T ]
-&BEGIN_PROVIDER [ double precision, pt2_u_0 ]
-&BEGIN_PROVIDER [ integer,          pt2_n_0, (pt2_N_teeth+1) ]
-   implicit none
-   integer                        :: i, t
-   double precision, allocatable  :: tilde_w(:), tilde_cW(:)
-   double precision               :: r, tooth_width
-   integer, external              :: pt2_find_sample
-
-   double precision               :: rss
-   double precision, external     :: memory_of_double, memory_of_int
-   rss = memory_of_double(2*N_det_generators+1)
-   call check_mem(rss,irp_here)
-
-   if (N_det_generators == 1) then
-
-     pt2_w(1)   = 1.d0
-     pt2_cw(1)  = 1.d0
-     pt2_u_0    = 1.d0
-     pt2_W_T    = 0.d0
-     pt2_n_0(1) = 0
-     pt2_n_0(2) = 1
-
-   else
-
-     allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
-
-     tilde_cW(0) = 0d0
-
-     do i=1,N_det_generators
-       tilde_w(i)  = psi_coef_sorted_tc_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
-     enddo
-
-     double precision               :: norm2
-     norm2 = 0.d0
-     do i=N_det_generators,1,-1
-       norm2 += tilde_w(i)
-     enddo
-
-     tilde_w(:) = tilde_w(:) / norm2
-
-     tilde_cW(0) = -1.d0
-     do i=1,N_det_generators
-       tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
-     enddo
-     tilde_cW(:) = tilde_cW(:) + 1.d0
-
-     pt2_n_0(1) = 0
-     do
-     pt2_u_0 = tilde_cW(pt2_n_0(1))
-     r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
-     pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
-     if(pt2_W_T >= r - pt2_u_0) then
-       exit
-     end if
-     pt2_n_0(1) += 1
-     if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
-       print *, "teeth building failed"
-       stop -1
-     end if
-   end do
-
-   do t=2, pt2_N_teeth
-     r = pt2_u_0 + pt2_W_T * dble(t-1)
-     pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
-   end do
-   pt2_n_0(pt2_N_teeth+1) = N_det_generators
-
-   pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
-   do t=1, pt2_N_teeth
-     tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
-     if (tooth_width == 0.d0) then
-       tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
-     endif
-     ASSERT(tooth_width > 0.d0)
-     do i=pt2_n_0(t)+1, pt2_n_0(t+1)
-       pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
-     end do
-   end do
-
-   pt2_cW(0) = 0d0
-   do i=1,N_det_generators
-     pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
-   end do
-   pt2_n_0(pt2_N_teeth+1) = N_det_generators
-
- endif
-END_PROVIDER
-
-
-
-
-

plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f

@@ -1,549 +0,0 @@
- use omp_lib
- use selection_types
- use f77_zmq
-BEGIN_PROVIDER [ integer(omp_lock_kind), global_selection_buffer_lock ]
- use omp_lib
- implicit none
- BEGIN_DOC
- ! Global buffer for the OpenMP selection
- END_DOC
- call omp_init_lock(global_selection_buffer_lock)
-END_PROVIDER
-
-BEGIN_PROVIDER [ type(selection_buffer), global_selection_buffer ]
- use omp_lib
- implicit none
- BEGIN_DOC
- ! Global buffer for the OpenMP selection
- END_DOC
- call omp_set_lock(global_selection_buffer_lock)
- call delete_selection_buffer(global_selection_buffer)
- call create_selection_buffer(N_det_generators, 2*N_det_generators, &
-    global_selection_buffer)
- call omp_unset_lock(global_selection_buffer_lock)
-END_PROVIDER
-
-
-subroutine run_pt2_slave(thread,iproc,energy)
- use selection_types
- use f77_zmq
-  implicit none
-
-  double precision, intent(in)    :: energy(N_states_diag)
-  integer,  intent(in)            :: thread, iproc
-  if (N_det > 100000 ) then
-    call run_pt2_slave_large(thread,iproc,energy)
-  else
-    call run_pt2_slave_small(thread,iproc,energy)
-  endif
-end
-
-subroutine run_pt2_slave_small(thread,iproc,energy)
- use selection_types
- use f77_zmq
-  implicit none
-
-  double precision, intent(in)    :: energy(N_states_diag)
-  integer,  intent(in)            :: thread, iproc
-  integer                         :: rc, i
-
-  integer                        :: worker_id, ctask, ltask
-  character*(512), allocatable   :: task(:)
-  integer, allocatable           :: task_id(:)
-
-  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
-
-  integer(ZMQ_PTR), external     :: new_zmq_push_socket
-  integer(ZMQ_PTR)               :: zmq_socket_push
-
-  type(selection_buffer) :: b
-  logical :: done, buffer_ready
-
-  type(pt2_type), allocatable :: pt2_data(:)
-  integer :: n_tasks, k, N
-  integer, allocatable :: i_generator(:), subset(:)
-
-  double precision, external :: memory_of_double, memory_of_int
-  integer :: bsize ! Size of selection buffers
-
-  allocate(task_id(pt2_n_tasks_max), task(pt2_n_tasks_max))
-  allocate(pt2_data(pt2_n_tasks_max), i_generator(pt2_n_tasks_max), subset(pt2_n_tasks_max))
-  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-
-  integer, external :: connect_to_taskserver
-  if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
-    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-    return
-  endif
-
-  zmq_socket_push      = new_zmq_push_socket(thread)
-
-  b%N = 0
-  buffer_ready = .False.
-  n_tasks = 1
-
-  done = .False.
-  do while (.not.done)
-
-    n_tasks = max(1,n_tasks)
-    n_tasks = min(pt2_n_tasks_max,n_tasks)
-
-    integer, external :: get_tasks_from_taskserver
-    if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
-      exit
-    endif
-    done = task_id(n_tasks) == 0
-    if (done) then
-      n_tasks = n_tasks-1
-    endif
-    if (n_tasks == 0) exit
-
-    do k=1,n_tasks
-      call sscanf_ddd(task(k), subset(k), i_generator(k), N)
-    enddo
-    if (b%N == 0) then
-      ! Only first time
-      bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
-      call create_selection_buffer(bsize, bsize*2, b)
-      buffer_ready = .True.
-    else
-      ASSERT (b%N == bsize)
-    endif
-
-    double precision :: time0, time1
-    call wall_time(time0)
-    do k=1,n_tasks
-      call pt2_alloc(pt2_data(k),N_states)
-      b%cur = 0
-      call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
-    enddo
-    call wall_time(time1)
-
-    integer, external :: tasks_done_to_taskserver
-    if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
-      done = .true.
-    endif
-    call sort_selection_buffer(b)
-    call push_pt2_results(zmq_socket_push, i_generator, pt2_data, b, task_id, n_tasks)
-    do k=1,n_tasks
-      call pt2_dealloc(pt2_data(k))
-    enddo
-    b%cur=0
-
-!    ! Try to adjust n_tasks around nproc/2 seconds per job
-    n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
-    n_tasks = min(n_tasks, pt2_n_tasks_max)
-!    n_tasks = 1
-  end do
-
-  integer, external :: disconnect_from_taskserver
-  do i=1,300
-    if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
-    call usleep(500)
-    print *,  'Retry disconnect...'
-  end do
-
-  call end_zmq_push_socket(zmq_socket_push,thread)
-  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-  if (buffer_ready) then
-    call delete_selection_buffer(b)
-  endif
-  deallocate(pt2_data)
-end subroutine
-
-
-subroutine run_pt2_slave_large(thread,iproc,energy)
- use selection_types
- use f77_zmq
-  implicit none
-
-  double precision, intent(in)    :: energy(N_states_diag)
-  integer,  intent(in)            :: thread, iproc
-  integer                         :: rc, i
-
-  integer                        :: worker_id, ctask, ltask
-  character*(512)                :: task
-  integer                        :: task_id(1)
-
-  integer(ZMQ_PTR),external      :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR)               :: zmq_to_qp_run_socket
-
-  integer(ZMQ_PTR), external     :: new_zmq_push_socket
-  integer(ZMQ_PTR)               :: zmq_socket_push
-
-  type(selection_buffer) :: b
-  logical :: done, buffer_ready
-
-  type(pt2_type) :: pt2_data
-  integer :: n_tasks, k, N
-  integer :: i_generator, subset
-
-  integer :: bsize ! Size of selection buffers
-  logical :: sending
-  double precision :: time_shift
-
-  PROVIDE global_selection_buffer global_selection_buffer_lock
-
-  call random_number(time_shift)
-  time_shift = time_shift*15.d0
-
-  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-
-  integer, external :: connect_to_taskserver
-  if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
-    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-    return
-  endif
-
-  zmq_socket_push      = new_zmq_push_socket(thread)
-
-  b%N = 0
-  buffer_ready = .False.
-  n_tasks = 1
-
-  sending = .False.
-  done = .False.
-  double precision :: time0, time1
-  call wall_time(time0)
-  time0 = time0+time_shift
-  do while (.not.done)
-
-    integer, external :: get_tasks_from_taskserver
-    if (get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task, n_tasks) == -1) then
-      exit
-    endif
-    done = task_id(1) == 0
-    if (done) then
-      n_tasks = n_tasks-1
-    endif
-    if (n_tasks == 0) exit
-
-    call sscanf_ddd(task, subset, i_generator, N)
-    if( pt2_F(i_generator) <= 0 .or. pt2_F(i_generator) > N_det ) then
-      print *,  irp_here
-      stop 'bug in selection'
-    endif
-    if (b%N == 0) then
-      ! Only first time
-      bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
-      call create_selection_buffer(bsize, bsize*2, b)
-      buffer_ready = .True.
-    else
-      ASSERT (b%N == bsize)
-    endif
-
-    call pt2_alloc(pt2_data,N_states)
-    b%cur = 0
-    call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
-
-    integer, external :: tasks_done_to_taskserver
-    if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
-      done = .true.
-    endif
-    call sort_selection_buffer(b)
-
-    call wall_time(time1)
-!    if (time1-time0 > 15.d0) then
-      call omp_set_lock(global_selection_buffer_lock)
-      global_selection_buffer%mini = b%mini
-      call merge_selection_buffers(b,global_selection_buffer)
-      b%cur=0
-      call omp_unset_lock(global_selection_buffer_lock)
-      call wall_time(time0)
-!    endif
-
-    call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
-    if ( iproc == 1 .or. i_generator < 100 .or. done) then
-      call omp_set_lock(global_selection_buffer_lock)
-      call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
-      global_selection_buffer%cur = 0
-      call omp_unset_lock(global_selection_buffer_lock)
-    else
-      call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
-    endif
-
-    call pt2_dealloc(pt2_data)
-  end do
-  call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
-
-  integer, external :: disconnect_from_taskserver
-  do i=1,300
-    if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) /= -2) exit
-    call sleep(1)
-    print *,  'Retry disconnect...'
-  end do
-
-  call end_zmq_push_socket(zmq_socket_push,thread)
-  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-  if (buffer_ready) then
-    call delete_selection_buffer(b)
-  endif
-  FREE global_selection_buffer
-end subroutine
-
-
-subroutine push_pt2_results(zmq_socket_push, index, pt2_data, b, task_id, n_tasks)
- use selection_types
- use f77_zmq
-  implicit none
-
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
-  type(pt2_type), intent(in)     :: pt2_data(n_tasks)
-  integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
-  type(selection_buffer), intent(inout) :: b
-
-  logical :: sending
-  sending = .False.
-  call push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
-  call push_pt2_results_async_recv(zmq_socket_push, b%mini, sending)
-end subroutine
-
-
-subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2_data, b, task_id, n_tasks, sending)
- use selection_types
- use f77_zmq
-  implicit none
-
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
-  type(pt2_type), intent(in)     :: pt2_data(n_tasks)
-  integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
-  type(selection_buffer), intent(inout) :: b
-  logical, intent(inout) :: sending
-  integer :: rc, i
-  integer*8 :: rc8
-  double precision, allocatable :: pt2_serialized(:,:)
-
-  if (sending) then
-    print *,  irp_here, ': sending is true'
-    stop -1
-  endif
-  sending = .True.
-
-  rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE)
-  if (rc == -1) then
-    print *,  irp_here, ': error sending result'
-    stop 1
-    return
-  else if(rc /= 4) then
-    stop 'push'
-  endif
-
-
-  rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE)
-  if (rc == -1) then
-    print *,  irp_here, ': error sending result'
-    stop 2
-    return
-  else if(rc /= 4*n_tasks) then
-    stop 'push'
-  endif
-
-
-  allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
-  do i=1,n_tasks
-    call pt2_serialize(pt2_data(i),N_states,pt2_serialized(1,i))
-  enddo
-
-  rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
-  deallocate(pt2_serialized)
-  if (rc == -1) then
-    print *,  irp_here, ': error sending result'
-    stop 3
-    return
-  else if(rc /= size(pt2_serialized)*8) then
-    stop 'push'
-  endif
-
-
-  rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE)
-  if (rc == -1) then
-    print *,  irp_here, ': error sending result'
-    stop 6
-    return
-  else if(rc /= 4*n_tasks) then
-    stop 'push'
-  endif
-
-
-  if (b%cur == 0) then
-
-    rc = f77_zmq_send( zmq_socket_push, b%cur, 4, 0)
-    if (rc == -1) then
-      print *,  irp_here, ': error sending result'
-      stop 7
-      return
-    else if(rc /= 4) then
-      stop 'push'
-    endif
-
-  else
-
-    rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
-    if (rc == -1) then
-      print *,  irp_here, ': error sending result'
-      stop 7
-      return
-    else if(rc /= 4) then
-      stop 'push'
-    endif
-
-
-    rc8 = f77_zmq_send8( zmq_socket_push, b%val, 8_8*int(b%cur,8), ZMQ_SNDMORE)
-    if (rc8 == -1_8) then
-      print *,  irp_here, ': error sending result'
-      stop 8
-      return
-    else if(rc8 /= 8_8*int(b%cur,8)) then
-      stop 'push'
-    endif
-
-
-    rc8 = f77_zmq_send8( zmq_socket_push, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
-    if (rc8 == -1_8) then
-      print *,  irp_here, ': error sending result'
-      stop 9
-      return
-    else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
-      stop 'push'
-    endif
-
-  endif
-
-end subroutine
-
-subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending)
- use selection_types
- use f77_zmq
-  implicit none
-
-  integer(ZMQ_PTR), intent(in)    :: zmq_socket_push
-  double precision, intent(out) :: mini
-  logical, intent(inout) :: sending
-  integer :: rc
-
-  if (.not.sending) return
-
-! Activate is zmq_socket_push is a REQ
-IRP_IF ZMQ_PUSH
-IRP_ELSE
-  character*(2) :: ok
-  rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
-  if (rc == -1) then
-    print *,  irp_here, ': error sending result'
-    stop 10
-    return
-  else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
-    print *,  irp_here//': error in receiving ok'
-    stop -1
-  endif
-  rc = f77_zmq_recv( zmq_socket_push, mini, 8, 0)
-  if (rc == -1) then
-    print *,  irp_here, ': error sending result'
-    stop 11
-    return
-  else if (rc /= 8) then
-    print *,  irp_here//': error in receiving mini'
-    stop 12
-  endif
-IRP_ENDIF
-  sending = .False.
-end subroutine
-
-
-
-subroutine pull_pt2_results(zmq_socket_pull, index, pt2_data, task_id, n_tasks, b)
- use selection_types
- use f77_zmq
-  implicit none
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
-  type(pt2_type), intent(inout)  :: pt2_data(*)
-  type(selection_buffer), intent(inout) :: b
-  integer, intent(out) :: index(*)
-  integer, intent(out) :: n_tasks, task_id(*)
-  integer :: rc, rn, i
-  integer*8 :: rc8
-  double precision, allocatable :: pt2_serialized(:,:)
-
-  rc = f77_zmq_recv( zmq_socket_pull, n_tasks, 4, 0)
-  if (rc == -1) then
-    n_tasks = 1
-    task_id(1) = 0
-  else if(rc /= 4) then
-    stop 'pull'
-  endif
-
-  rc = f77_zmq_recv( zmq_socket_pull, index, 4*n_tasks, 0)
-  if (rc == -1) then
-    n_tasks = 1
-    task_id(1) = 0
-  else if(rc /= 4*n_tasks) then
-    stop 'pull'
-  endif
-
-  allocate(pt2_serialized (pt2_type_size(N_states),n_tasks) )
-  rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized)*n_tasks, 0)
-  if (rc == -1) then
-    n_tasks = 1
-    task_id(1) = 0
-  else if(rc /= 8*size(pt2_serialized)) then
-    stop 'pull'
-  endif
-
-  do i=1,n_tasks
-    call pt2_deserialize(pt2_data(i),N_states,pt2_serialized(1,i))
-  enddo
-  deallocate(pt2_serialized)
-
-  rc = f77_zmq_recv( zmq_socket_pull, task_id, n_tasks*4, 0)
-  if (rc == -1) then
-    n_tasks = 1
-    task_id(1) = 0
-  else if(rc /= 4*n_tasks) then
-    stop 'pull'
-  endif
-
-  rc = f77_zmq_recv( zmq_socket_pull, b%cur, 4, 0)
-  if (rc == -1) then
-    n_tasks = 1
-    task_id(1) = 0
-  else if(rc /= 4) then
-    stop 'pull'
-  endif
-
-  if (b%cur > 0) then
-
-    rc8 = f77_zmq_recv8( zmq_socket_pull, b%val, 8_8*int(b%cur,8), 0)
-    if (rc8 == -1_8) then
-      n_tasks = 1
-      task_id(1) = 0
-    else if(rc8 /= 8_8*int(b%cur,8)) then
-      stop 'pull'
-    endif
-
-    rc8 = f77_zmq_recv8( zmq_socket_pull, b%det, int(bit_kind*N_int*2,8)*int(b%cur,8), 0)
-    if (rc8 == -1_8) then
-      n_tasks = 1
-      task_id(1) = 0
-    else if(rc8 /= int(N_int*2*8,8)*int(b%cur,8)) then
-      stop 'pull'
-    endif
-
-  endif
-
-! Activate is zmq_socket_pull is a REP
-IRP_IF ZMQ_PUSH
-IRP_ELSE
-  rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, ZMQ_SNDMORE)
-  if (rc == -1) then
-    n_tasks = 1
-    task_id(1) = 0
-  else if (rc /= 2) then
-    print *,  irp_here//': error in sending ok'
-    stop -1
-  endif
-  rc = f77_zmq_send( zmq_socket_pull, b%mini, 8, 0)
-IRP_ENDIF
-
-end subroutine
-

plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f

@@ -1,255 +1,5 @@
-subroutine run_selection_slave(thread, iproc, energy)
-
-  use f77_zmq
-  use selection_types
-
-  implicit none
-
-  double precision, intent(in) :: energy(N_states)
-  integer,          intent(in) :: thread, iproc
-
-  integer                      :: rc, i
-  integer                      :: worker_id, task_id(1), ctask, ltask
-  character*(512)              :: task
-  integer(ZMQ_PTR)             :: zmq_to_qp_run_socket
-  integer(ZMQ_PTR)             :: zmq_socket_push
-  integer(ZMQ_PTR), external   :: new_zmq_to_qp_run_socket
-  integer(ZMQ_PTR), external   :: new_zmq_push_socket
-  type(selection_buffer)       :: buf, buf2
-  type(pt2_type)               :: pt2_data
-  logical                      :: done, buffer_ready
-
-  PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
-  PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
-  PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
-  PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc weight_selection
-
-  call pt2_alloc(pt2_data,N_states)
-
-  zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
-
-  integer, external :: connect_to_taskserver
-  if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
-    call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-    return
-  endif
-
-  zmq_socket_push      = new_zmq_push_socket(thread)
-
-  buf%N = 0
-  buffer_ready = .False.
-  ctask = 1
-
-  do
-    integer, external :: get_task_from_taskserver
-    if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) == -1) then
-      exit
-    endif
-    done = task_id(ctask) == 0
-    if (done) then
-      ctask = ctask - 1
-    else
-      integer :: i_generator, N, subset, bsize
-      call sscanf_ddd(task, subset, i_generator, N)
-      if(buf%N == 0) then
-        ! Only first time
-        call create_selection_buffer(N, N*2, buf)
-        buffer_ready = .True.
-      else
-        if (N /= buf%N) then
-          print *, 'N=', N
-          print *, 'buf%N=', buf%N
-          print *, 'bug in ', irp_here
-          stop '-1'
-        end if
-      end if
-      call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator))
-    endif
-
-    integer, external :: task_done_to_taskserver
-
-    if(done .or. ctask == size(task_id)) then
-      do i=1, ctask
-         if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
-           call usleep(100)
-          if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) == -1) then
-            ctask = 0
-            done = .true.
-            exit
-          endif
-         endif
-      end do
-      if(ctask > 0) then
-        call sort_selection_buffer(buf)
-!        call merge_selection_buffers(buf,buf2)
-        call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
-        call pt2_dealloc(pt2_data)
-        call pt2_alloc(pt2_data,N_states)
-!        buf%mini = buf2%mini
-        buf%cur = 0
-      end if
-      ctask = 0
-    end if
-
-    if(done) exit
-    ctask = ctask + 1
-  end do
-
-  if(ctask > 0) then
-    call sort_selection_buffer(buf)
-!    call merge_selection_buffers(buf,buf2)
-    call push_selection_results(zmq_socket_push, pt2_data, buf, task_id(1), ctask)
-!    buf%mini = buf2%mini
-    buf%cur = 0
-  end if
-  ctask = 0
-  call pt2_dealloc(pt2_data)
-
-  integer, external :: disconnect_from_taskserver
-  if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
-    continue
-  endif
-
-  call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
-  call end_zmq_push_socket(zmq_socket_push,thread)
-  if (buffer_ready) then
-    call delete_selection_buffer(buf)
-!    call delete_selection_buffer(buf2)
-  endif
-end subroutine
-
-
-subroutine push_selection_results(zmq_socket_push, pt2_data, b, task_id, ntasks)
-  use f77_zmq
-  use selection_types
-  implicit none
-
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_push
-  type(pt2_type), intent(in)     :: pt2_data
-  type(selection_buffer), intent(inout) :: b
-  integer, intent(in) :: ntasks, task_id(*)
-  integer :: rc
-  double precision, allocatable :: pt2_serialized(:)
-
-  rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
-  if(rc /= 4) then
-    print *,  'f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)'
-  endif
-
-
-  allocate(pt2_serialized (pt2_type_size(N_states)) )
-  call pt2_serialize(pt2_data,N_states,pt2_serialized)
-
-  rc = f77_zmq_send( zmq_socket_push, pt2_serialized, size(pt2_serialized)*8, ZMQ_SNDMORE)
-  if (rc == -1) then
-    print *,  irp_here, ': error sending result'
-    stop 3
-    return
-  else if(rc /= size(pt2_serialized)*8) then
-    stop 'push'
-  endif
-  deallocate(pt2_serialized)
-
-  if (b%cur > 0) then
-
-      rc = f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)
-      if(rc /= 8*b%cur) then
-        print *,  'f77_zmq_send( zmq_socket_push, b%val(1), 8*b%cur, ZMQ_SNDMORE)'
-      endif
-
-      rc = f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)
-      if(rc /= bit_kind*N_int*2*b%cur) then
-        print *,  'f77_zmq_send( zmq_socket_push, b%det(1,1,1), bit_kind*N_int*2*b%cur, ZMQ_SNDMORE)'
-      endif
-
-  endif
-
-  rc = f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE)
-  if(rc /= 4) then
-    print *,  'f77_zmq_send( zmq_socket_push, ntasks, 4, ZMQ_SNDMORE)'
-  endif
-
-  rc = f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0)
-  if(rc /= 4*ntasks) then
-    print *,  'f77_zmq_send( zmq_socket_push, task_id(1), ntasks*4, 0)'
-  endif
-
-! Activate is zmq_socket_push is a REQ
-IRP_IF ZMQ_PUSH
-IRP_ELSE
-  character*(2) :: ok
-  rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
-  if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
-    print *,  irp_here//': error in receiving ok'
-    stop -1
-  endif
-IRP_ENDIF
-
-end subroutine
-
-
-subroutine pull_selection_results(zmq_socket_pull, pt2_data, val, det, N, task_id, ntasks)
-  use f77_zmq
-  use selection_types
-  implicit none
-  integer(ZMQ_PTR), intent(in)   :: zmq_socket_pull
-  type(pt2_type), intent(inout) :: pt2_data
-  double precision, intent(out) :: val(*)
-  integer(bit_kind), intent(out) :: det(N_int, 2, *)
-  integer, intent(out) :: N, ntasks, task_id(*)
-  integer :: rc, rn, i
-  double precision, allocatable :: pt2_serialized(:)
-
-  rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
-  if(rc /= 4) then
-    print *,  'f77_zmq_recv( zmq_socket_pull, N, 4, 0)'
-  endif
-
-  allocate(pt2_serialized (pt2_type_size(N_states)) )
-  rc = f77_zmq_recv( zmq_socket_pull, pt2_serialized, 8*size(pt2_serialized), 0)
-  if (rc == -1) then
-    ntasks = 1
-    task_id(1) = 0
-  else if(rc /= 8*size(pt2_serialized)) then
-    stop 'pull'
-  endif
-
-  call pt2_deserialize(pt2_data,N_states,pt2_serialized)
-  deallocate(pt2_serialized)
-
-  if (N>0) then
-      rc = f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)
-      if(rc /= 8*N) then
-        print *,  'f77_zmq_recv( zmq_socket_pull, val(1), 8*N, 0)'
-      endif
-
-      rc = f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)
-      if(rc /= bit_kind*N_int*2*N) then
-        print *,  'f77_zmq_recv( zmq_socket_pull, det(1,1,1), bit_kind*N_int*2*N, 0)'
-      endif
-  endif
-
-  rc = f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0)
-  if(rc /= 4) then
-    print *,  'f77_zmq_recv( zmq_socket_pull, ntasks, 4, 0)'
-  endif
-
-  rc = f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0)
-  if(rc /= 4*ntasks) then
-    print *,  'f77_zmq_recv( zmq_socket_pull, task_id(1), ntasks*4, 0)'
-  endif
-
-! Activate is zmq_socket_pull is a REP
-IRP_IF ZMQ_PUSH
-IRP_ELSE
-  rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
-  if (rc /= 2) then
-    print *,  irp_here//': error in sending ok'
-    stop -1
-  endif
-IRP_ENDIF
-end subroutine
-
-
+subroutine provide_for_selection_slave
+  PROVIDE psi_det_sorted_tc_order
+  PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc 
+end
 

plugins/local/cipsi_tc_bi_ortho/selection.irp.f

@@ -76,6 +76,8 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
 
   double precision, allocatable  :: fock_diag_tmp(:,:)
 
+  if (csubset == 0) return
+
   allocate(fock_diag_tmp(2,mo_num+1))
 
   call build_fock_tmp_tc(fock_diag_tmp, psi_det_generators(1,1,i_generator), N_int)
@@ -86,10 +88,13 @@ subroutine select_connected(i_generator,E0,pt2_data,b,subset,csubset)
       particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
       particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
   enddo
+!  if ((subset == 1).and.(sum(hole_mask(:,2)) == 0_bit_kind)) then
+!     ! No beta electron to excite
+!     call select_singles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b)
+!  endif
   call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2_data,b,subset,csubset)
   deallocate(fock_diag_tmp)
-end subroutine select_connected
-
+end subroutine
 
 
 double precision function get_phase_bi(phasemask, s1, s2, h1, p1, h2, p2, Nint)
@@ -151,8 +156,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   type(pt2_type),         intent(inout) :: pt2_data
   type(selection_buffer), intent(inout) :: buf
 
-  double precision, parameter           :: norm_thr = 1.d-16
-
   integer                               :: h1, h2, s1, s2, s3, i1, i2, ib, sp, k, i, j, nt, ii, sze
   integer                               :: maskInd
   integer                               :: N_holes(2), N_particles(2)
@@ -170,6 +173,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   integer, allocatable                  :: preinteresting(:), prefullinteresting(:)
   integer, allocatable                  :: interesting(:), fullinteresting(:)
   integer, allocatable                  :: tmp_array(:)
+
   integer, allocatable                  :: indices(:), exc_degree(:), iorder(:)
   integer(bit_kind), allocatable        :: minilist(:, :, :), fullminilist(:, :, :)
   logical, allocatable                  :: banned(:,:,:), bannedOrb(:,:)
@@ -178,15 +182,16 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
 
 
   PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
-  PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
+  PROVIDE psi_bilinear_matrix_rows psi_bilinear_matrix_order psi_bilinear_matrix_transp_order
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
-  PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp_tc
+  PROVIDE psi_selectors_coef_transp_tc psi_det_sorted_tc_order
 
   PROVIDE banned_excitation
 
   monoAdo = .true.
   monoBdo = .true.
 
+  if (csubset == 0) return
 
   do k=1,N_int
     hole    (k,1) = iand(psi_det_generators(k,1,i_generator), hole_mask(k,1))
@@ -198,7 +203,11 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   call bitstring_to_list_ab(hole    , hole_list    , N_holes    , N_int)
   call bitstring_to_list_ab(particle, particle_list, N_particles, N_int)
 
-  allocate( indices(N_det), exc_degree( max(N_det_alpha_unique, N_det_beta_unique) ) )
+  ! Removed to avoid introducing determinants already presents in the wf
+  !double precision, parameter :: norm_thr = 1.d-16
+
+  allocate (indices(N_det),                                          &
+      exc_degree(max(N_det_alpha_unique,N_det_beta_unique)))
 
   ! Pre-compute excitation degrees wrt alpha determinants
   k=1
@@ -216,6 +225,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
       i = psi_bilinear_matrix_rows(l_a)
       if (nt + exc_degree(i) <= 4) then
         idx = psi_det_sorted_tc_order(psi_bilinear_matrix_order(l_a))
+        ! Removed to avoid introducing determinants already presents in the wf
         !if (psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
           indices(k) = idx
           k=k+1
@@ -226,13 +236,14 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
 
   ! Pre-compute excitation degrees wrt beta determinants
   do i=1,N_det_beta_unique
-    call get_excitation_degree_spin(psi_det_beta_unique(1,i), psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
+    call get_excitation_degree_spin(psi_det_beta_unique(1,i),   &
+        psi_det_generators(1,2,i_generator), exc_degree(i), N_int)
   enddo
 
   ! Iterate on 0S alpha, and find betas TQ such that exc_degree <= 4
-  ! Remove also contributions < 1.d-20)
   do j=1,N_det_alpha_unique
-    call get_excitation_degree_spin(psi_det_alpha_unique(1,j), psi_det_generators(1,1,i_generator), nt, N_int)
+    call get_excitation_degree_spin(psi_det_alpha_unique(1,j),  &
+        psi_det_generators(1,1,i_generator), nt, N_int)
     if (nt > 1) cycle
     do l_a=psi_bilinear_matrix_transp_rows_loc(j), psi_bilinear_matrix_transp_rows_loc(j+1)-1
       i = psi_bilinear_matrix_transp_columns(l_a)
@@ -241,6 +252,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
         idx = psi_det_sorted_tc_order(                                  &
             psi_bilinear_matrix_order(                               &
             psi_bilinear_matrix_transp_order(l_a)))
+        ! Removed to avoid introducing determinants already presents in the wf
         !if(psi_average_norm_contrib_sorted_tc(idx) > norm_thr) then
           indices(k) = idx
           k=k+1
@@ -255,7 +267,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   call isort_noidx(indices,nmax)
 
   ! Start with 32 elements. Size will double along with the filtering.
-  allocate(preinteresting(0:32), prefullinteresting(0:32), interesting(0:32), fullinteresting(0:32))
+  allocate(preinteresting(0:32), prefullinteresting(0:32), &
+      interesting(0:32), fullinteresting(0:32))
   preinteresting(:) = 0
   prefullinteresting(:) = 0
 
@@ -265,7 +278,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   end do
 
   do k=1,nmax
-
     i = indices(k)
     mobMask(1,1) = iand(negMask(1,1), psi_det_sorted_tc(1,1,i))
     mobMask(1,2) = iand(negMask(1,2), psi_det_sorted_tc(1,2,i))
@@ -303,7 +315,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
         prefullinteresting(sze+1) = i
       end if
     end if
-
   end do
   deallocate(indices)
 
@@ -312,9 +323,6 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   allocate(mat_l(N_states, mo_num, mo_num), mat_r(N_states, mo_num, mo_num))
   maskInd = -1
 
-
-
-
   do s1 = 1, 2
     do i1 = N_holes(s1), 1, -1   ! Generate low excitations first
 
@@ -519,6 +527,7 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
             call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2_data, mat, buf, mat_l, mat_r)
           end if
 
+
         enddo
 
         if(s1 /= s2) monoBdo = .false.
@@ -533,7 +542,8 @@ subroutine select_singles_and_doubles(i_generator, hole_mask,particle_mask, fock
   deallocate(banned, bannedOrb,mat)
   deallocate(mat_l, mat_r)
 
-end subroutine select_singles_and_doubles
+
+end subroutine
 
 ! ---
 
@@ -626,10 +636,7 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
     negMask(i,2) = not(mask(i,2))
   end do
 
-!  print*,'in selection '
   do i = 1, N_sel
-!    call debug_det(det(1,1,i),N_int)
-!    print*,i,dabs(psi_selectors_coef_transp_tc(1,2,i) * psi_selectors_coef_transp_tc(1,1,i))
     if(interesting(i) < 0) then
       stop 'prefetch interesting(i) and det(i)'
     endif
@@ -681,12 +688,24 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
 
         call get_mask_phase(psi_det_sorted_tc(1,1,interesting(i)), phasemask,N_int)
         if(nt == 4) then
+          if(transpose_two_e_int)then
+           call get_d2_new_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
+          else
            call get_d2_new       (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
+          endif
         elseif(nt == 3) then
+          if(transpose_two_e_int)then
+           call get_d1_transp(det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
+          else
            call get_d1_new   (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
+          endif
+        else
+         if(transpose_two_e_int)then
+          call get_d0_transp (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
          else
           call get_d0_new    (det(1,1,i), phasemask, bannedOrb, banned, mat_l, mat_r, mask, h, p, sp, psi_selectors_coef_transp_tc(1, 1, interesting(i)))
          endif
+        endif
     elseif(nt == 4) then
         call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
         call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
@@ -785,6 +804,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 
       call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
 
+      if (do_ormas) then
+        logical, external :: det_allowed_ormas
+        if (.not.det_allowed_ormas(det)) cycle
+      endif
+
       if(do_only_cas) then
         if( number_of_particles(det) > 0 ) cycle
         if( number_of_holes(det) > 0 ) cycle
@@ -872,80 +896,12 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         call diag_htilde_mu_mat_fock_bi_ortho(N_int, det, hmono, htwoe, hthree, hii)
         do istate = 1,N_states
           delta_E = E0(istate) - Hii + E_shift
-          double precision               :: alpha_h_psi_tmp, psi_h_alpha_tmp, error
-          if(debug_tc_pt2 == 1)then !! Using the old version
-            psi_h_alpha = 0.d0
-            alpha_h_psi = 0.d0
-            do iii = 1, N_det_selectors
-              call htilde_mu_mat_bi_ortho_tot_slow(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
-              call htilde_mu_mat_bi_ortho_tot_slow(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
-              call get_excitation_degree(psi_selectors(1,1,iii), det,degree,N_int)
-              if(degree == 0)then
-               print*,'problem !!!'
-               print*,'a determinant is already in the wave function !!'
-               print*,'it corresponds to the selector number ',iii
-               call debug_det(det,N_int)
-               stop
-              endif
-!              call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
-!              call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
-              psi_h_alpha += i_h_alpha * psi_selectors_coef_tc(iii,2,1) ! left function
-              alpha_h_psi += alpha_h_i * psi_selectors_coef_tc(iii,1,1) ! right function
-            enddo
-          else if(debug_tc_pt2 == 2)then !! debugging the new version
-!            psi_h_alpha_tmp = 0.d0
-!            alpha_h_psi_tmp = 0.d0
-!            do iii = 1, N_det_selectors ! old version
-!              call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
-!              call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
-!              psi_h_alpha_tmp += i_h_alpha * psi_selectors_coef_tc(iii,1,1) ! left function
-!              alpha_h_psi_tmp += alpha_h_i * psi_selectors_coef_tc(iii,2,1) ! right function
-!            enddo
-            psi_h_alpha_tmp = mat_l(istate, p1, p2) ! new version
-            alpha_h_psi_tmp = mat_r(istate, p1, p2) ! new version
-            psi_h_alpha = 0.d0
-            alpha_h_psi = 0.d0
-            do iii = 1, N_det ! old version
-              call htilde_mu_mat_opt_bi_ortho_no_3e(psi_det(1,1,iii), det, N_int, i_h_alpha)
-              call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_det(1,1,iii), N_int, alpha_h_i)
-              psi_h_alpha += i_h_alpha * psi_l_coef_bi_ortho(iii,1) ! left function
-              alpha_h_psi += alpha_h_i * psi_r_coef_bi_ortho(iii,1) ! right function
-            enddo
-            if(dabs(psi_h_alpha*alpha_h_psi/delta_E).gt.1.d-10)then
-              error = dabs(psi_h_alpha * alpha_h_psi - psi_h_alpha_tmp * alpha_h_psi_tmp)/dabs(psi_h_alpha * alpha_h_psi)
-              if(error.gt.1.d-2)then
-                call debug_det(det, N_int)
-                print*,'error =',error,psi_h_alpha * alpha_h_psi/delta_E,psi_h_alpha_tmp * alpha_h_psi_tmp/delta_E
-                print*,psi_h_alpha , alpha_h_psi
-                print*,psi_h_alpha_tmp , alpha_h_psi_tmp
-                print*,'selectors '
-                do iii = 1, N_det_selectors ! old version
-                 print*,'iii',iii,psi_selectors_coef_tc(iii,1,1),psi_selectors_coef_tc(iii,2,1)
-                 call htilde_mu_mat_opt_bi_ortho_no_3e(psi_selectors(1,1,iii), det, N_int, i_h_alpha)
-                 call htilde_mu_mat_opt_bi_ortho_no_3e(det, psi_selectors(1,1,iii), N_int, alpha_h_i)
-                 print*,i_h_alpha,alpha_h_i
-                 call debug_det(psi_selectors(1,1,iii),N_int) 
-                enddo 
-!                print*,'psi_det '
-!                do iii = 1, N_det! old version
-!                 print*,'iii',iii,psi_l_coef_bi_ortho(iii,1),psi_r_coef_bi_ortho(iii,1)
-!                 call debug_det(psi_det(1,1,iii),N_int) 
-!                enddo 
-                stop
-              endif
-            endif
-          else
           psi_h_alpha = mat_l(istate, p1, p2)
           alpha_h_psi = mat_r(istate, p1, p2)
-          endif
           val = 4.d0 * psi_h_alpha * alpha_h_psi
           tmp = dsqrt(delta_E * delta_E + val)
-!          if (delta_E < 0.d0) then
-!              tmp = -tmp
-!          endif
           e_pert(istate) = 0.25 * val / delta_E
-!          e_pert(istate) = 0.5d0 * (tmp - delta_E)
-          if(dsqrt(dabs(tmp)).gt.1.d-4.and.dabs(alpha_h_psi).gt.1.d-4)then
+          if(dsqrt(tmp).gt.1.d-4.and.dabs(psi_h_alpha).gt.1.d-4)then
            coef(istate)   = e_pert(istate) / psi_h_alpha
           else
            coef(istate)   = alpha_h_psi / delta_E
@@ -961,15 +917,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
            if(e_pert(istate).gt.0.d0)e_pert(istate)=0.d0
           endif
 
-!         if(selection_tc     ==  1 )then
-!          if(e_pert(istate).lt.0.d0)then
-!           e_pert(istate) = 0.d0
-!          endif
-!         else if(selection_tc == -1)then
-!          if(e_pert(istate).gt.0.d0)then
-!           e_pert(istate) = 0.d0
-!          endif
-!         endif
         enddo
 
 
@@ -980,8 +927,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         psi_h_alpha = mat_l(istate, p1, p2)
 
         pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
-        pt2_data % variance(istate)  = pt2_data % variance(istate) + dabs(e_pert(istate))
+        if(e_pert(istate).gt.0.d0)then! accumulate the positive part of the pt2
+         pt2_data % variance(istate)  = pt2_data % variance(istate) + e_pert(istate) 
+        else                          ! accumulate the negative part of the pt2
          pt2_data % pt2(istate)       = pt2_data % pt2(istate)      + e_pert(istate)
+        endif
 
         select case (weight_selection)
           case(5)

plugins/local/cipsi_tc_bi_ortho/selection_buffer.irp.f

@@ -1,424 +0,0 @@
-
-subroutine create_selection_buffer(N, size_in, res)
-  use selection_types
-  implicit none
-  BEGIN_DOC
-! Allocates the memory for a selection buffer.
-! The arrays have dimension size_in and the maximum number of elements is N
-  END_DOC
-
-  integer, intent(in) :: N, size_in
-  type(selection_buffer), intent(out) :: res
-
-  integer :: siz
-  siz = max(size_in,1)
-
-  double precision :: rss
-  double precision, external :: memory_of_double
-  rss = memory_of_double(siz)*(N_int*2+1)
-  call check_mem(rss,irp_here)
-
-  allocate(res%det(N_int, 2, siz), res%val(siz))
-
-  res%val(:) = 0d0
-  res%det(:,:,:) = 0_8
-  res%N = N
-  res%mini = 0d0
-  res%cur = 0
-end subroutine
-
-subroutine delete_selection_buffer(b)
-  use selection_types
-  implicit none
-  type(selection_buffer), intent(inout) :: b
-  if (associated(b%det)) then
-    deallocate(b%det)
-  endif
-  if (associated(b%val)) then
-    deallocate(b%val)
-  endif
-  NULLIFY(b%det)
-  NULLIFY(b%val)
-  b%cur = 0
-  b%mini = 0.d0
-  b%N = 0
-end
-
-
-subroutine add_to_selection_buffer(b, det, val)
-  use selection_types
-  implicit none
-
-  type(selection_buffer), intent(inout) :: b
-  integer(bit_kind), intent(in) :: det(N_int, 2)
-  double precision, intent(in) :: val
-  integer :: i
-
-  if(b%N > 0 .and. val <= b%mini) then
-    b%cur += 1
-    b%det(1:N_int,1:2,b%cur) = det(1:N_int,1:2)
-    b%val(b%cur) = val
-    if(b%cur == size(b%val)) then
-      call sort_selection_buffer(b)
-    end if
-  end if
-end subroutine
-
-subroutine merge_selection_buffers(b1, b2)
-  use selection_types
-  implicit none
-  BEGIN_DOC
-! Merges the selection buffers b1 and b2 into b2
-  END_DOC
-  type(selection_buffer), intent(inout) :: b1
-  type(selection_buffer), intent(inout) :: b2
-  integer(bit_kind), pointer     :: detmp(:,:,:)
-  double precision, pointer      :: val(:)
-  integer                        :: i, i1, i2, k, nmwen, sze
-  if (b1%cur == 0) return
-  do while (b1%val(b1%cur) > b2%mini)
-    b1%cur = b1%cur-1
-    if (b1%cur == 0) then
-      return
-    endif
-  enddo
-  nmwen = min(b1%N, b1%cur+b2%cur)
-  double precision :: rss
-  double precision, external :: memory_of_double
-  sze = max(size(b1%val), size(b2%val))
-  rss = memory_of_double(sze) + 2*N_int*memory_of_double(sze)
-  call check_mem(rss,irp_here)
-  allocate(val(sze), detmp(N_int, 2, sze))
-  i1=1
-  i2=1
-  do i=1,nmwen
-    if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
-      exit
-    else if (i1 > b1%cur) then
-        val(i) = b2%val(i2)
-        detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
-        detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
-        i2=i2+1
-    else if (i2 > b2%cur) then
-        val(i) = b1%val(i1)
-        detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
-        detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
-        i1=i1+1
-    else
-      if (b1%val(i1) <= b2%val(i2)) then
-        val(i) = b1%val(i1)
-        detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
-        detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
-        i1=i1+1
-      else
-        val(i) = b2%val(i2)
-        detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
-        detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
-        i2=i2+1
-      endif
-    endif
-  enddo
-  deallocate(b2%det, b2%val)
-  do i=nmwen+1,b2%N
-    val(i) = 0.d0
-    detmp(1:N_int,1:2,i) = 0_bit_kind
-  enddo
-  b2%det => detmp
-  b2%val => val
-!  if(selection_tc == 1)then
-!   b2%mini = max(b2%mini,b2%val(b2%N))
-!  else
-   b2%mini = min(b2%mini,b2%val(b2%N))
-!  endif
-  b2%cur = nmwen
-end
-
-
-subroutine sort_selection_buffer(b)
-  use selection_types
-  implicit none
-
-  type(selection_buffer), intent(inout) :: b
-  integer, allocatable :: iorder(:)
-  integer(bit_kind), pointer :: detmp(:,:,:)
-  integer :: i, nmwen
-  logical, external :: detEq
-  if (b%N == 0 .or. b%cur == 0) return
-  nmwen = min(b%N, b%cur)
-
-  double precision :: rss
-  double precision, external :: memory_of_double, memory_of_int
-  rss = memory_of_int(b%cur) + 2*N_int*memory_of_double(size(b%det,3))
-  call check_mem(rss,irp_here)
-  allocate(iorder(b%cur), detmp(N_int, 2, size(b%det,3)))
-  do i=1,b%cur
-    iorder(i) = i
-  end do
-  call dsort(b%val, iorder, b%cur)
-  do i=1, nmwen
-    detmp(1:N_int,1,i) = b%det(1:N_int,1,iorder(i))
-    detmp(1:N_int,2,i) = b%det(1:N_int,2,iorder(i))
-  end do
-  deallocate(b%det,iorder)
-  b%det => detmp
-!  if(selection_tc == 1)then
-!   b%mini = max(b%mini,b%val(b%N))
-!  else
-   b%mini = min(b%mini,b%val(b%N))
-!  endif
-  b%cur = nmwen
-end subroutine
-
-subroutine make_selection_buffer_s2(b)
-  use selection_types
-  type(selection_buffer), intent(inout) :: b
-
-  integer(bit_kind), allocatable :: o(:,:,:)
-  double precision, allocatable  :: val(:)
-
-  integer :: n_d
-  integer :: i,k,sze,n_alpha,j,n
-  logical                        :: dup
-
-  ! Sort
-  integer, allocatable           :: iorder(:)
-  integer*8, allocatable         :: bit_tmp(:)
-  integer*8, external            :: configuration_search_key
-  integer(bit_kind), allocatable :: tmp_array(:,:,:)
-  logical, allocatable           :: duplicate(:)
-
-  n_d = b%cur
-  double precision :: rss
-  double precision, external :: memory_of_double
-  rss = (4*N_int+4)*memory_of_double(n_d)
-  call check_mem(rss,irp_here)
-  allocate(o(N_int,2,n_d), iorder(n_d), duplicate(n_d), bit_tmp(n_d), &
-           tmp_array(N_int,2,n_d), val(n_d) )
-
-  do i=1,n_d
-    do k=1,N_int
-      o(k,1,i) = ieor(b%det(k,1,i), b%det(k,2,i))
-      o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i))
-    enddo
-    iorder(i) = i
-    bit_tmp(i) = configuration_search_key(o(1,1,i),N_int)
-  enddo
-
-  deallocate(b%det)
-
-  call i8sort(bit_tmp,iorder,n_d)
-
-  do i=1,n_d
-    do k=1,N_int
-      tmp_array(k,1,i) = o(k,1,iorder(i))
-      tmp_array(k,2,i) = o(k,2,iorder(i))
-    enddo
-    val(i) = b%val(iorder(i))
-    duplicate(i) = .False.
-  enddo
-
-  ! Find duplicates
-  do i=1,n_d-1
-    if (duplicate(i)) then
-      cycle
-    endif
-    j = i+1
-    do while (bit_tmp(j)==bit_tmp(i))
-      if (duplicate(j)) then
-        j+=1
-        if (j>n_d) then
-          exit
-        endif
-        cycle
-      endif
-      dup = .True.
-      do k=1,N_int
-        if ( (tmp_array(k,1,i) /= tmp_array(k,1,j))                   &
-              .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
-          dup = .False.
-          exit
-        endif
-      enddo
-      if (dup) then
-        val(i) = max(val(i), val(j))
-        duplicate(j) = .True.
-      endif
-      j+=1
-      if (j>n_d) then
-        exit
-      endif
-    enddo
-  enddo
-
-  deallocate (b%val)
-  ! Copy filtered result
-  integer :: n_p
-  n_p=0
-  do i=1,n_d
-    if (duplicate(i)) then
-      cycle
-    endif
-    n_p = n_p + 1
-    do k=1,N_int
-      o(k,1,n_p) = tmp_array(k,1,i)
-      o(k,2,n_p) = tmp_array(k,2,i)
-    enddo
-    val(n_p) = val(i)
-  enddo
-
-  ! Sort by importance
-  do i=1,n_p
-    iorder(i) = i
-  end do
-  call dsort(val,iorder,n_p)
-  do i=1,n_p
-    do k=1,N_int
-      tmp_array(k,1,i) = o(k,1,iorder(i))
-      tmp_array(k,2,i) = o(k,2,iorder(i))
-    enddo
-  enddo
-  do i=1,n_p
-    do k=1,N_int
-      o(k,1,i) = tmp_array(k,1,i)
-      o(k,2,i) = tmp_array(k,2,i)
-    enddo
-  enddo
-
-  ! Create determinants
-  n_d = 0
-  do i=1,n_p
-    call configuration_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
-    n_d = n_d + sze
-    if (n_d > b%cur) then
-!      if (n_d - b%cur > b%cur - n_d + sze) then
-!        n_d = n_d - sze
-!      endif
-      exit
-    endif
-  enddo
-
-  rss = (4*N_int+2)*memory_of_double(n_d)
-  call check_mem(rss,irp_here)
-  allocate(b%det(N_int,2,2*n_d), b%val(2*n_d))
-  k=1
-  do i=1,n_p
-    n=n_d
-    call configuration_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
-    call configuration_to_dets(o(1,1,i),b%det(1,1,k),n,elec_alpha_num,N_int)
-    do j=k,k+n-1
-      b%val(j) = val(i)
-    enddo
-    k = k+n
-    if (k > n_d) exit
-  enddo
-  deallocate(o)
-  b%cur = n_d
-  b%N = n_d
-end
-
-
-
-
-subroutine remove_duplicates_in_selection_buffer(b)
-  use selection_types
-  type(selection_buffer), intent(inout) :: b
-
-  integer(bit_kind), allocatable :: o(:,:,:)
-  double precision, allocatable  :: val(:)
-
-  integer :: n_d
-  integer :: i,k,sze,n_alpha,j,n
-  logical                        :: dup
-
-  ! Sort
-  integer, allocatable           :: iorder(:)
-  integer*8, allocatable         :: bit_tmp(:)
-  integer*8, external            :: det_search_key
-  integer(bit_kind), allocatable :: tmp_array(:,:,:)
-  logical, allocatable           :: duplicate(:)
-
-  n_d = b%cur
-  logical                        :: found_duplicates
-  double precision               :: rss
-  double precision, external     :: memory_of_double
-  rss = (4*N_int+4)*memory_of_double(n_d)
-  call check_mem(rss,irp_here)
-
-  found_duplicates = .False.
-  allocate(iorder(n_d), duplicate(n_d), bit_tmp(n_d), &
-           tmp_array(N_int,2,n_d), val(n_d) )
-
-  do i=1,n_d
-    iorder(i) = i
-    bit_tmp(i) = det_search_key(b%det(1,1,i),N_int)
-  enddo
-
-  call i8sort(bit_tmp,iorder,n_d)
-
-  do i=1,n_d
-    do k=1,N_int
-      tmp_array(k,1,i) = b%det(k,1,iorder(i))
-      tmp_array(k,2,i) = b%det(k,2,iorder(i))
-    enddo
-    val(i) = b%val(iorder(i))
-    duplicate(i) = .False.
-  enddo
-
-  ! Find duplicates
-  do i=1,n_d-1
-    if (duplicate(i)) then
-      cycle
-    endif
-    j = i+1
-    do while (bit_tmp(j)==bit_tmp(i))
-      if (duplicate(j)) then
-        j+=1
-        if (j>n_d) then
-          exit
-        endif
-        cycle
-      endif
-      dup = .True.
-      do k=1,N_int
-        if ( (tmp_array(k,1,i) /= tmp_array(k,1,j))                   &
-              .or. (tmp_array(k,2,i) /= tmp_array(k,2,j)) ) then
-          dup = .False.
-          exit
-        endif
-      enddo
-      if (dup) then
-        duplicate(j) = .True.
-        found_duplicates = .True.
-      endif
-      j+=1
-      if (j>n_d) then
-        exit
-      endif
-    enddo
-  enddo
-
-  if (found_duplicates) then
-
-    ! Copy filtered result
-    integer :: n_p
-    n_p=0
-    do i=1,n_d
-      if (duplicate(i)) then
-        cycle
-      endif
-      n_p = n_p + 1
-      do k=1,N_int
-        b%det(k,1,n_p) = tmp_array(k,1,i)
-        b%det(k,2,n_p) = tmp_array(k,2,i)
-      enddo
-      val(n_p) = val(i)
-    enddo
-    b%cur=n_p
-    b%N=n_p
-
-  endif
-
-end
-
-
-