Merge branch 'pouet' into cleaning_dft

.gitmodules

@@ -0,0 +1,6 @@
+[submodule "external/ezfio"]
+	path = external/ezfio
+	url = https://gitlab.com/scemama/ezfio.git
+[submodule "external/irpf90"]
+	path = external/irpf90
+	url = https://gitlab.com/scemama/irpf90.git

.travis.yml

@@ -23,7 +23,6 @@ addons:
 #    - liblapack-dev
 #    - libblas-dev
     - wget
-    - eatmydata
 
 env:
   - OPAMROOT=$HOME/.opam
@@ -45,9 +44,9 @@ stages:
 jobs:
   include:
     - stage: configuration
-      script: eatmydata travis/configuration.sh
+      script: travis/configuration.sh
     - stage: compilation
-      script: eatmydata travis/compilation.sh
+      script: travis/compilation.sh
     - stage: testing
-      script: eatmydata travis/testing.sh
+      script: travis/testing.sh
 

AUTHORS

@@ -0,0 +1,20 @@
+# If you contributed to this software, please make a pull request to add your
+# name to this list (alphabetical order of the last name)
+
+- Thomas Applencourt
+- Anouar Benali
+- Michel Caffarel
+- Grégoire David
+- Anthony Ferté
+- Yann Garniron
+- Kevin Gasperich
+- Vijay Gopal Chilkuri
+- Emmanuel Giner
+- Pierre-François Loos
+- Jean-Paul Malrieu
+- Julien Paquier
+- Barthélémy Pradines
+- Peter Reinhardt
+- Anthony Scemama
+- Julien Toulouse
+- Mickaël Véril

INSTALL.rst

@@ -28,6 +28,12 @@ and need to be installed.
 When all dependencies have been installed, ( the :command:`configure` will tell you)
 source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
 
+Now all the requirements are met, you can compile the programs using
+
+.. code:: bash
+
+   make
+
 
 Requirements
 ============
@@ -48,6 +54,7 @@ Requirements
 - `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
 - `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
 - |Ninja| : a parallel build system
+- |pkg-config| : a tool which returns information about installed libraries
 
 
 When all the dependencies have been installed, go into the :file:`config`
@@ -79,7 +86,7 @@ The command is to be used as follows:
 
 .. code:: bash
 
-   ./configure --install <package>
+   ./configure --install=<package>
 
 The following packages are supported by the :command:`configure` installer:
 

README.md

@@ -1,4 +1,4 @@
-# Quantum Package 2.1
+# Quantum Package 2.2
 
 <img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
 

RELEASE_NOTES.org

@@ -0,0 +1,85 @@
+#+TITLE: Quantum Package Release notes
+
+* Version 2.2
+
+** Changes
+
+  - Python3 replaces Python2
+  - Travis CI uses 3 jobs
+  - Moved Travis scripts into ~travis~ directory
+  - IRPF90 and EZFIO are now git submodules
+  - Now basis sets should be downloaded from basis-set-exchange website
+  - Added ~bse~ in the installable tools
+  - Documentation in ~src/README.rst~
+  - Added two-body reduced density matrix
+  - Added basis set correction
+  - Added CAS-based on-top density functional
+  - Improve PT2 computation for excited-states: Mostly 2x2
+    diagonalization, and some (n+1)x(n+1) diagonalizations
+  - Error bars for stochastic variance and norm of the perturbed wave function
+  - Improve PT2-matching for excited-states
+  - Compute the overlap of PT2 excited states
+  - Renamed SOP into CFG
+  - Improved parallelism in PT2 by splitting tasks
+  - Use max in multi-state PT2 instead of sum for the selection weight
+  - Added seniority
+  - Added excitation_max
+  - More tasks for distribueted Davidson
+  - Random guess vectors in Davidson have zeros to preserve symmetry
+  - Disk-based Davidson when too much memory is required
+  - Fixed bug in DIIS
+  - Fixed bug in molden (Au -> Angs)
+
+*** User interface
+
+    - Added ~qp_basis~ script to install a basis set from the ~bse~
+      command-line tool
+    - Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
+ ~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
+      large wave functions
+    - Removed ~etc/ninja.rc~
+    - Added flag to specify if the AOs are normalized
+    - Added flag to specify if the primitive Gaussians are normalized
+    - Added ~lin_dep_cutoff~, the cutoff for linear dependencies
+    - Davidson convergence threshold can be adapted from PT2
+    - In ~density_for_dft~, ~no_core_density~ is now a logical
+    - Default for ~weight_selection~ has changed from 2 to 1
+    - Nullify_small_elements in matrices to keep symmetry
+    - Default of density functional changed from LDA to PBE
+    - Added ~no_vvvv_integrals~ flag
+    - Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
+    - Added ~print_energy~
+    - Added ~print_hamiltonian~
+    - Added input for two body RDM
+    - Added keyword ~save_wf_after_selection~
+
+*** Code
+
+    - Many bug fixes
+    - Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
+    - Changed ~occ_pattern~ to ~configuration~
+    - Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
+    - Added possible imaginary part in OCaml MO coefficients
+    - Added ~qp_clean_source_files.sh~ to remove non-ascii characters
+    - Added flag ~is_periodic~ for periodic systems
+    - Possibilities to handle complex integrals and complex MOs
+    - Moved pseuodpotential integrals out of ~ao_one_e_integrals~
+    - Removed Schwarz test and added logical functions
+ ~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
+    - Introduced type for ~pt2_data~
+    - Banned excitations are used with far apart localized MOs
+    - S_z2_Sz is now included in S2
+    - S^2 in single precision
+    - Added Shank function
+    - Added utilities for periodic calculations
+    - Added ~V_ne_psi_energy~
+    - Added ~h_core_guess~ routine
+    - Fixed Laplacians in real space (indices)
+    - Added LIB file to add extra libs in plugin
+
+    ao_one_e_integral_zero
+    banned_excitations
+
+
+
+

TODO

@@ -1,43 +0,0 @@
-# qpsh
- 
-* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
-
-# Exterieur
-
-* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
-* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
-* Format Fchk (gaussian)
-
-# Tests:
-
-* Extrapolation
-* DFT
-
-
-# User doc:
-
-  * Mettre le mp2 comme exercice
-  * Interfaces : molden/fcidump
-
-# Programmers doc:
-
-  * Example  : Simple Hartree-Fock program from scratch
-  * Examples : subroutine example_module
-
-# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
-
-# Config file for Cray
-
-# Documentation de /etc
-
-Ajouter les symetries dans devel
-
-IMPORTANT:
-
-Davidson Diagonalization
-------------------------
-
- Not enough memory: aborting in davidson_diag_hjj_sjj
-
-
-qp man does not find the programs in external plugins

bin/qp_name

@@ -30,7 +30,7 @@ try:
     from docopt import docopt
     from qp_path import QP_SRC, QP_ROOT
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 

bin/qp_set_frozen_core

@@ -49,7 +49,7 @@ import os.path
 try:
     import qp_path
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 from docopt import docopt

bin/qp_set_frozen_large_core

@@ -23,7 +23,7 @@ import os.path
 try:
     import qp_path
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 from docopt import docopt

config/gfortran.cfg

@@ -10,10 +10,10 @@
 #
 #
 [COMMON]
-FC           : gfortran -ffree-line-length-none -I .  -fPIC
+FC           : gfortran -g -ffree-line-length-none -I . -fPIC
-LAPACK_LIB   :  -lblas -llapack
+LAPACK_LIB   : -lblas -llapack
 IRPF90       : irpf90
-IRPF90_FLAGS : --ninja --align=32
+IRPF90_FLAGS : --ninja --align=32 --assert 
 
 # Global options
 ################
@@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32
 # 0 : Deactivate
 #
 [OPTION]
-MODE    : OPT        ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
+MODE    : DEBUG      ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
 CACHE   : 0          ; Enable cache_compile.py
 OPENMP  : 1          ; Append OpenMP flags
 
@@ -35,7 +35,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #                           -ffast-math and the Fortran-specific
 #                           -fno-protect-parens and -fstack-arrays.
 [OPT]
-FCFLAGS : -Ofast -msse4.2
+FCFLAGS : -Ofast  
 
 # Profiling flags
 #################
@@ -51,7 +51,7 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -fcheck=all -g 
+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
 
 # OpenMP flags
 #################

config/ifort_avx.cfg

@@ -32,7 +32,7 @@ OPENMP  : 1          ; Append OpenMP flags
 #
 [OPT]
 FC       : -traceback
-FCFLAGS  : -mavx -O2 -ip -ftz -g
+FCFLAGS  : -xAVX -O2 -ip -ftz -g
 
 # Profiling flags
 #################

config/ifort_debug.cfg

@@ -54,7 +54,7 @@ FCFLAGS  : -msse4.2 -O2 -ip -ftz
 #
 [DEBUG]
 FC      : -g -traceback
-FCFLAGS : -msse4.2 -C -fpe0  -implicitnone
+FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0  -implicitnone
 
 
 # OpenMP flags

config/ifort_xHost.cfg

@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja                 : Allow the utilisation of ninja. It is mandatory !
+# --align=32                 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC           : ifort -fpic 
+LAPACK_LIB   : -mkl=parallel
+IRPF90       : irpf90
+IRPF90_FLAGS : --ninja --align=64
+
+# 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
+####################
+#
+# -xHost                     : Compile a binary optimized for the current architecture
+# -O2                        : O3 not better than O2.
+# -ip                        : Inter-procedural optimizations
+# -ftz                       : Flushes denormal results to zero
+#
+[OPT]
+FC       : -traceback
+FCFLAGS  : -xHost -O2 -ip -ftz -g
+
+# Profiling flags
+#################
+#
+[PROFILE]
+FC       : -p -g
+FCFLAGS  : -xSSE4.2 -O2 -ip -ftz
+
+# Debugging flags
+#################
+#
+# -traceback   : Activate backtrace on runtime
+# -fpe0        : All floating point exaceptions
+# -C           : Checks uninitialized variables,  array subscripts, etc...
+# -g           : Extra debugging information
+# -xSSE2       : Valgrind needs a very simple x86 executable
+#
+[DEBUG]
+FC      : -g -traceback
+FCFLAGS : -xSSE2 -C -fpe0  -implicitnone
+
+# OpenMP flags
+#################
+#
+[OPENMP]
+FC           : -qopenmp
+IRPF90_FLAGS : --openmp
+

configure

@@ -14,17 +14,16 @@ unset CCXX
 # Force GCC instead of ICC for dependencies
 export CC=gcc
 
+# Download submodules
+git submodule init
+git submodule update
 
 # /!\ When updating version, update also etc files
-
-EZFIO_TGZ="EZFIO-v2.0.3.tar.gz"
 BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
 BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
 DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
 BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
 F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
-GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
-IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v2.0.0/irpf90-v2.0.0.tar.gz"
 LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
 NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
 OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
@@ -126,13 +125,13 @@ source quantum_package.rc
 function fail() {
         echo "You can try to install it using the -i option."
         echo "Please refer to INSTALL.rst to install the missing dependencies."
-        exit 1
+        exit -1
 }
 
 function success() {
         echo ""
         echo "Configuration successful."
-        exit 1
+        exit 0
 }
 
 function download() {
@@ -178,15 +177,10 @@ function find_dir() {
 }
 
 
-# Extract EZFIO if needed
+# Install IRPF90 if needed
-EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
+IRPF90=$(find_exe irpf90)
-if [[ ${EZFIO} = $(not_found) ]] ; then
+if [[ ${IRPF90} = $(not_found) ]] ; then
-            execute << EOF
+        make -C ${QP_ROOT}/external/irpf90
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file ${EZFIO_TGZ}
-              rm -rf ezfio
-              mv EZFIO ezfio || mv EZFIO-v*/ ezfio
-EOF
 fi
 
 
@@ -211,7 +205,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
+        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
 fi
 
 
@@ -228,12 +222,10 @@ EOF
 
     elif [[ ${PACKAGE} = gmp ]] ; then
 
-            download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --bzip2 --extract --file gmp.tar.bz2
+              tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
-              rm gmp.tar.bz2
+              cd gmp-6.1.2
-              cd gmp*
               ./configure --prefix=$QP_ROOT && make -j 8
               make install
 EOF
@@ -246,7 +238,7 @@ EOF
               tar --gunzip --extract --file libcap.tar.gz
               rm libcap.tar.gz
               cd libcap-*/libcap
-              prefix=$QP_ROOT make install
+              prefix=$QP_ROOT make BUILD_GPERF=no install
 EOF
 
     elif [[ ${PACKAGE} = bwrap ]] ; then
@@ -263,13 +255,12 @@ EOF
 
     elif [[ ${PACKAGE} = irpf90 ]] ; then
 
-            # When changing version of irpf90, don't forget to update etc/irpf90.rc
-            download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
               tar --gunzip --extract --file irpf90.tar.gz
               rm irpf90.tar.gz
-              cd irpf90-*
+              mv irpf90-* irpf90
+              cd irpf90
               make
 EOF
 
@@ -328,8 +319,8 @@ EOF
                 rm ${QP_ROOT}/external/opam_installer.sh
 #                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
 #
-#                opam switch create ocaml-base-compiler.4.10.0
+#                opam switch create ocaml-base-compiler.4.11.1
-                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
+                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
 
                 eval $(opam env)
                 opam install -y ${OCAML_PACKAGES}  || exit 1
@@ -348,9 +339,9 @@ EOF
 EOF
                 rm ${QP_ROOT}/external/opam_installer.sh
 #                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#                opam switch create ocaml-base-compiler.4.10.0     || exit 1
+#                opam switch create ocaml-base-compiler.4.11.1     || exit 1
 
-                opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
+                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
                 eval $(opam env)
                 execute << EOF
                   opam install -y \${OCAML_PACKAGES}  || exit 1
@@ -410,6 +401,9 @@ EOF
               rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
 EOF
 
+    else
+        error "${PACKAGE} unknown."
+        fail
     fi
 
 
@@ -425,7 +419,7 @@ fi
 
 IRPF90=$(find_exe irpf90)
 if [[ ${IRPF90} = $(not_found) ]] ; then
-        error "IRPf90 (irpf90) is not installed."
+        error "IRPF90 (irpf90) is not installed."
         fail
 fi
 

docs/source/auto_generate.py

@@ -1,4 +1,4 @@
-#!/usr/bin/env python2
+#!/usr/bin/env python3
 
 
 import os

docs/source/conf.py

@@ -24,9 +24,9 @@ copyright = '2019, A. Scemama, E. Giner'
 author = 'A. Scemama, E. Giner'
 
 # The short X.Y version
-version = '2.0'
+version = '2.1'
 # The full version, including alpha/beta/rc tags
-release = '2.0'
+release = '2.1'
 
 
 # -- General configuration ---------------------------------------------------

docs/source/index.rst

@@ -50,7 +50,6 @@
    :hidden:
 
    appendix/benchmarks
-   appendix/research
    appendix/license
    appendix/contributors
 

docs/source/modules/ao_basis.rst

@@ -118,10 +118,12 @@ Providers
 
        * :c:data:`ao_coef`
        * :c:data:`ao_expo`
+       * :c:data:`ao_normalized`
        * :c:data:`ao_num`
        * :c:data:`ao_power`
        * :c:data:`ao_prim_num`
        * :c:data:`ao_prim_num_max`
+       * :c:data:`primitives_normalized`
 
     Needed by:
 
@@ -177,10 +179,12 @@ Providers
 
        * :c:data:`ao_coef`
        * :c:data:`ao_expo`
+       * :c:data:`ao_normalized`
        * :c:data:`ao_num`
        * :c:data:`ao_power`
        * :c:data:`ao_prim_num`
        * :c:data:`ao_prim_num_max`
+       * :c:data:`primitives_normalized`
 
     Needed by:
 
@@ -261,10 +265,7 @@ Providers
        * :c:data:`ao_pseudo_integrals_local`
        * :c:data:`ao_pseudo_integrals_non_local`
        * :c:data:`ao_spread_x`
-       * :c:data:`ao_two_e_integral_alpha`
-       * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integral_schwartz`
-       * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`ao_two_e_integrals_in_map`
 
  
@@ -363,10 +364,7 @@ Providers
        * :c:data:`ao_pseudo_integrals_local`
        * :c:data:`ao_pseudo_integrals_non_local`
        * :c:data:`ao_spread_x`
-       * :c:data:`ao_two_e_integral_alpha`
-       * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integral_schwartz`
-       * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`ao_two_e_integrals_in_map`
 
  
@@ -853,10 +851,7 @@ Providers
 
        * :c:data:`ao_integrals_n_e`
        * :c:data:`ao_integrals_n_e_per_atom`
-       * :c:data:`ao_two_e_integral_alpha`
-       * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integral_schwartz`
-       * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`gauleg_t2`
 
@@ -888,10 +883,7 @@ Providers
 
        * :c:data:`ao_integrals_n_e`
        * :c:data:`ao_integrals_n_e_per_atom`
-       * :c:data:`ao_two_e_integral_alpha`
-       * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integral_schwartz`
-       * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`gauleg_t2`
 
@@ -1088,10 +1080,10 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_coef_normalized_ordered_transp`
-       * :c:data:`ao_power`
        * :c:data:`ao_expo_ordered_transp`
-       * :c:data:`ao_prim_num`
        * :c:data:`ao_nucl`
+       * :c:data:`ao_power`
+       * :c:data:`ao_prim_num`
        * :c:data:`nucl_coord`
 
  
@@ -1117,14 +1109,14 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_expo_ordered_transp_per_nucl`
-       * :c:data:`ao_power_ordered_transp_per_nucl`
-       * :c:data:`nucl_n_aos`
-       * :c:data:`ao_num`
-       * :c:data:`ao_prim_num`
        * :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
+       * :c:data:`ao_expo_ordered_transp_per_nucl`
+       * :c:data:`ao_num`
+       * :c:data:`ao_power_ordered_transp_per_nucl`
+       * :c:data:`ao_prim_num`
        * :c:data:`nucl_aos_transposed`
        * :c:data:`nucl_coord`
+       * :c:data:`nucl_n_aos`
        * :c:data:`nucl_num`
 
     Called by:
@@ -1158,14 +1150,14 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_expo_ordered_transp_per_nucl`
-       * :c:data:`ao_power_ordered_transp_per_nucl`
-       * :c:data:`nucl_n_aos`
-       * :c:data:`ao_num`
-       * :c:data:`ao_prim_num`
        * :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
+       * :c:data:`ao_expo_ordered_transp_per_nucl`
+       * :c:data:`ao_num`
+       * :c:data:`ao_power_ordered_transp_per_nucl`
+       * :c:data:`ao_prim_num`
        * :c:data:`nucl_aos_transposed`
        * :c:data:`nucl_coord`
+       * :c:data:`nucl_n_aos`
        * :c:data:`nucl_num`
 
     Called by:
@@ -1195,14 +1187,14 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_expo_ordered_transp_per_nucl`
-       * :c:data:`ao_power_ordered_transp_per_nucl`
-       * :c:data:`nucl_n_aos`
-       * :c:data:`ao_num`
-       * :c:data:`ao_prim_num`
        * :c:data:`ao_coef_normalized_ordered_transp_per_nucl`
+       * :c:data:`ao_expo_ordered_transp_per_nucl`
+       * :c:data:`ao_num`
+       * :c:data:`ao_power_ordered_transp_per_nucl`
+       * :c:data:`ao_prim_num`
        * :c:data:`nucl_aos_transposed`
        * :c:data:`nucl_coord`
+       * :c:data:`nucl_n_aos`
        * :c:data:`nucl_num`
 
     Called by:
@@ -1233,6 +1225,6 @@ Subroutines / functions
 
        * :c:data:`ao_expo_ordered_transp`
        * :c:data:`ao_nucl`
-       * :c:data:`nucl_coord`
        * :c:data:`ao_power`
+       * :c:data:`nucl_coord`
 

docs/source/modules/ao_one_e_ints.rst

@@ -12,12 +12,11 @@ All the one-electron integrals in the |AO| basis are here.
 
 The most important providers for usual quantum-chemistry calculation are:
 
-* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
+* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis 
-* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
+* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
-* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)
+* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis
 
 
-Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.
  
  
  
@@ -144,6 +143,7 @@ Providers
 
        * :c:data:`ao_cart_to_sphe_coef`
        * :c:data:`ao_num`
+       * :c:data:`lin_dep_cutoff`
 
 
  
@@ -570,6 +570,8 @@ Providers
     Nucleus-electron interaction, in the |AO| basis set.
     
     :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
+    
+    These integrals also contain the pseudopotential integrals.
 
     Needs:
 
@@ -582,11 +584,13 @@ Providers
        * :c:data:`ao_num`
        * :c:data:`ao_power`
        * :c:data:`ao_prim_num`
+       * :c:data:`ao_pseudo_integrals`
+       * :c:data:`do_pseudo`
        * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_charge`
        * :c:data:`nucl_coord`
        * :c:data:`nucl_num`
-       * :c:data:`read_ao_integrals_e_n`
+       * :c:data:`read_ao_integrals_n_e`
 
     Needed by:
 
@@ -594,11 +598,33 @@ Providers
        :columns: 3
 
        * :c:data:`ao_one_e_integrals`
-       * :c:data:`ao_ortho_canonical_nucl_elec_integrals`
-       * :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
        * :c:data:`mo_integrals_n_e`
 
  
+.. c:var:: ao_integrals_n_e_imag
+
+
+    File : :file:`ao_one_e_ints/pot_ao_ints.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: ao_integrals_n_e_imag	(ao_num,ao_num)
+
+
+    Nucleus-electron interaction, in the |AO| basis set.
+    
+    :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+       * :c:data:`read_ao_integrals_n_e`
+
+
+ 
 .. c:var:: ao_integrals_n_e_per_atom
 
 
@@ -669,6 +695,31 @@ Providers
        * :c:data:`mo_kinetic_integrals`
 
  
+.. c:var:: ao_kinetic_integrals_imag
+
+
+    File : :file:`ao_one_e_ints/kin_ao_ints.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: ao_kinetic_integrals_imag	(ao_num,ao_num)
+
+
+    Kinetic energy integrals in the |AO| basis.
+    
+    :math:`\langle \chi_i |\hat{T}| \chi_j \rangle` 
+    
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+       * :c:data:`read_ao_integrals_kinetic`
+
+
+ 
 .. c:var:: ao_one_e_integrals
 
 
@@ -690,18 +741,8 @@ Providers
        * :c:data:`ao_integrals_n_e`
        * :c:data:`ao_kinetic_integrals`
        * :c:data:`ao_num`
-       * :c:data:`ao_pseudo_integrals`
-       * :c:data:`do_pseudo`
        * :c:data:`read_ao_one_e_integrals`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`fock_matrix_ao_alpha`
-       * :c:data:`hf_energy`
-       * :c:data:`scf_energy`
 
  
 .. c:var:: ao_one_e_integrals_diag
@@ -725,18 +766,30 @@ Providers
        * :c:data:`ao_integrals_n_e`
        * :c:data:`ao_kinetic_integrals`
        * :c:data:`ao_num`
-       * :c:data:`ao_pseudo_integrals`
-       * :c:data:`do_pseudo`
        * :c:data:`read_ao_one_e_integrals`
 
-    Needed by:
+
+ 
+.. c:var:: ao_one_e_integrals_imag
+
+
+    File : :file:`ao_one_e_ints/ao_one_e_ints.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: ao_one_e_integrals_imag	(ao_num,ao_num)
+
+
+    One-electron Hamiltonian in the |AO| basis.
+
+    Needs:
 
     .. hlist::
        :columns: 3
 
-       * :c:data:`fock_matrix_ao_alpha`
+       * :c:data:`ao_num`
-       * :c:data:`hf_energy`
+       * :c:data:`read_ao_one_e_integrals`
-       * :c:data:`scf_energy`
+
 
  
 .. c:var:: ao_ortho_canonical_coef
@@ -764,6 +817,8 @@ Providers
        * :c:data:`ao_cartesian`
        * :c:data:`ao_num`
        * :c:data:`ao_overlap`
+       * :c:data:`lin_dep_cutoff`
+       * :c:data:`mpi_master`
 
     Needed by:
 
@@ -771,7 +826,6 @@ Providers
        :columns: 3
 
        * :c:data:`ao_ortho_canonical_coef_inv`
-       * :c:data:`ao_ortho_canonical_nucl_elec_integrals`
        * :c:data:`ao_ortho_canonical_overlap`
        * :c:data:`mo_coef`
        * :c:data:`mo_num`
@@ -830,6 +884,8 @@ Providers
        * :c:data:`ao_cartesian`
        * :c:data:`ao_num`
        * :c:data:`ao_overlap`
+       * :c:data:`lin_dep_cutoff`
+       * :c:data:`mpi_master`
 
     Needed by:
 
@@ -837,7 +893,6 @@ Providers
        :columns: 3
 
        * :c:data:`ao_ortho_canonical_coef_inv`
-       * :c:data:`ao_ortho_canonical_nucl_elec_integrals`
        * :c:data:`ao_ortho_canonical_overlap`
        * :c:data:`mo_coef`
        * :c:data:`mo_num`
@@ -906,9 +961,7 @@ Providers
        * :c:data:`ao_cart_to_sphe_overlap`
        * :c:data:`ao_ortho_canonical_coef`
        * :c:data:`ao_ortho_canonical_overlap`
-       * :c:data:`ao_ortho_lowdin_coef`
+       * :c:data:`ao_overlap_complex`
-       * :c:data:`ao_ortho_lowdin_overlap`
-       * :c:data:`fps_spf_matrix_ao`
        * :c:data:`mo_overlap`
        * :c:data:`s_half`
        * :c:data:`s_half_inv`
@@ -939,19 +992,69 @@ Providers
        * :c:data:`ao_expo_ordered_transp`
        * :c:data:`ao_nucl`
        * :c:data:`ao_num`
+       * :c:data:`ao_overlap_complex`
        * :c:data:`ao_power`
        * :c:data:`ao_prim_num`
+       * :c:data:`is_periodic`
        * :c:data:`nucl_coord`
 
+
+ 
+.. c:var:: ao_overlap_complex
+
+
+    File : :file:`ao_one_e_ints/ao_overlap.irp.f`
+
+    .. code:: fortran
+
+        complex*16, allocatable	:: ao_overlap_complex	(ao_num,ao_num)
+
+
+    Overlap for complex AOs
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+       * :c:data:`ao_overlap`
+       * :c:data:`ao_overlap_imag`
+
     Needed by:
 
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_two_e_integral_alpha`
+       * :c:data:`ao_overlap_abs`
-       * :c:data:`mo_two_e_int_erf_jj_from_ao`
+       * :c:data:`s_inv_complex`
-       * :c:data:`mo_two_e_integral_jj_from_ao`
+
-       * :c:data:`mo_two_e_integrals_vv_from_ao`
+ 
+.. c:var:: ao_overlap_imag
+
+
+    File : :file:`ao_one_e_ints/ao_overlap.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: ao_overlap_imag	(ao_num,ao_num)
+
+
+    Imaginary part of the overlap
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_overlap_complex`
 
  
 .. c:var:: ao_overlap_x
@@ -993,9 +1096,7 @@ Providers
        * :c:data:`ao_cart_to_sphe_overlap`
        * :c:data:`ao_ortho_canonical_coef`
        * :c:data:`ao_ortho_canonical_overlap`
-       * :c:data:`ao_ortho_lowdin_coef`
+       * :c:data:`ao_overlap_complex`
-       * :c:data:`ao_ortho_lowdin_overlap`
-       * :c:data:`fps_spf_matrix_ao`
        * :c:data:`mo_overlap`
        * :c:data:`s_half`
        * :c:data:`s_half_inv`
@@ -1042,9 +1143,7 @@ Providers
        * :c:data:`ao_cart_to_sphe_overlap`
        * :c:data:`ao_ortho_canonical_coef`
        * :c:data:`ao_ortho_canonical_overlap`
-       * :c:data:`ao_ortho_lowdin_coef`
+       * :c:data:`ao_overlap_complex`
-       * :c:data:`ao_ortho_lowdin_overlap`
-       * :c:data:`fps_spf_matrix_ao`
        * :c:data:`mo_overlap`
        * :c:data:`s_half`
        * :c:data:`s_half_inv`
@@ -1091,9 +1190,7 @@ Providers
        * :c:data:`ao_cart_to_sphe_overlap`
        * :c:data:`ao_ortho_canonical_coef`
        * :c:data:`ao_ortho_canonical_overlap`
-       * :c:data:`ao_ortho_lowdin_coef`
+       * :c:data:`ao_overlap_complex`
-       * :c:data:`ao_ortho_lowdin_overlap`
-       * :c:data:`fps_spf_matrix_ao`
        * :c:data:`mo_overlap`
        * :c:data:`s_half`
        * :c:data:`s_half_inv`
@@ -1131,7 +1228,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_one_e_integrals`
+       * :c:data:`ao_integrals_n_e`
        * :c:data:`mo_pseudo_integrals`
 
  
@@ -1688,12 +1785,6 @@ Providers
        * :c:data:`ao_num`
        * :c:data:`ao_overlap`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`eigenvalues_fock_matrix_ao`
 
  
 .. c:var:: s_inv
@@ -1715,6 +1806,30 @@ Providers
 
        * :c:data:`ao_num`
        * :c:data:`ao_overlap`
+       * :c:data:`lin_dep_cutoff`
+
+
+ 
+.. c:var:: s_inv_complex
+
+
+    File : :file:`ao_one_e_ints/ao_overlap.irp.f`
+
+    .. code:: fortran
+
+        complex*16, allocatable	:: s_inv_complex	(ao_num,ao_num)
+
+
+    Inverse of the overlap matrix
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+       * :c:data:`ao_overlap_complex`
+       * :c:data:`lin_dep_cutoff`
 
 
  
@@ -1722,6 +1837,28 @@ Providers
 Subroutines / functions 
 ----------------------- 
  
+.. c:function:: ao_one_e_integral_zero:
+
+
+    File : :file:`ao_one_e_ints/screening.irp.f`
+
+    .. code:: fortran
+
+        logical function ao_one_e_integral_zero(i,k)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_threshold`
+       * :c:data:`ao_overlap_abs`
+       * :c:data:`io_ao_integrals_overlap`
+       * :c:data:`is_periodic`
+
+ 
 .. c:function:: give_all_erf_kl_ao:
 
 
@@ -1854,12 +1991,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_pt_max_integrals`
        * :c:data:`ao_coef_normalized_ordered_transp`
-       * :c:data:`ao_power`
        * :c:data:`ao_expo_ordered_transp`
-       * :c:data:`ao_prim_num`
        * :c:data:`ao_nucl`
+       * :c:data:`ao_power`
+       * :c:data:`ao_prim_num`
+       * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
 
  
@@ -1949,14 +2086,14 @@ Subroutines / functions
        * :c:func:`overlap_bourrin_deriv_x`
 
  
-.. c:function:: v_e_n:
+.. c:function:: v_n_e:
 
 
     File : :file:`ao_one_e_ints/pot_ao_ints.irp.f`
 
     .. code:: fortran
 
-        double precision function V_e_n(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)
+        double precision function V_n_e(a_x,a_y,a_z,b_x,b_y,b_z,alpha,beta)
 
 
     Primitve nuclear attraction between the two primitves centered on the same atom.

docs/source/modules/ao_two_e_erf_ints.rst

@@ -287,13 +287,13 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_pt_max_integrals`
        * :c:data:`ao_coef_normalized_ordered_transp`
-       * :c:data:`ao_power`
        * :c:data:`ao_expo_ordered_transp`
+       * :c:data:`ao_nucl`
+       * :c:data:`ao_power`
        * :c:data:`ao_prim_num`
        * :c:data:`mu_erf`
-       * :c:data:`ao_nucl`
+       * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
 
     Calls:
@@ -322,13 +322,13 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_pt_max_integrals`
-       * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_coef_normalized_ordered_transp`
-       * :c:data:`ao_power`
        * :c:data:`ao_expo_ordered_transp`
-       * :c:data:`ao_prim_num`
+       * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_nucl`
+       * :c:data:`ao_power`
+       * :c:data:`ao_prim_num`
+       * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
 
     Calls:
@@ -504,9 +504,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_num`
        * :c:data:`ao_integrals_threshold`
+       * :c:data:`ao_num`
        * :c:data:`ao_two_e_integral_erf_schwartz`
 
     Called by:
@@ -541,7 +540,6 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_num`
        * :c:data:`ao_two_e_integral_erf_schwartz`
 
@@ -650,10 +648,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_integrals_erf_cache_min`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_integrals_erf_cache`
+       * :c:data:`ao_integrals_erf_cache_min`
+       * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integrals_erf_in_map`
 
@@ -685,7 +682,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_erf_map`
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_two_e_integrals_erf_in_map`
 
@@ -716,7 +712,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_erf_map`
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integrals_erf_in_map`
@@ -792,9 +787,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`gauleg_t2`
        * :c:data:`mu_erf`
        * :c:data:`n_pt_max_integrals`
-       * :c:data:`gauleg_t2`
 
     Called by:
 
@@ -857,8 +852,8 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_erf_map`
-       * :c:data:`ezfio_filename`
        * :c:data:`ao_two_e_integrals_erf_in_map`
+       * :c:data:`ezfio_filename`
 
     Called by:
 
@@ -894,8 +889,8 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_erf_map`
-       * :c:data:`ezfio_filename`
        * :c:data:`ao_two_e_integrals_erf_in_map`
+       * :c:data:`ezfio_filename`
 
     Calls:
 

docs/source/modules/ao_two_e_ints.rst

@@ -98,6 +98,7 @@ Providers
        :columns: 3
 
        * :c:data:`ao_integrals_cache`
+       * :c:data:`ao_integrals_cache_periodic`
 
  
 .. c:var:: ao_integrals_cache_min
@@ -126,6 +127,30 @@ Providers
        :columns: 3
 
        * :c:data:`ao_integrals_cache`
+       * :c:data:`ao_integrals_cache_periodic`
+
+ 
+.. c:var:: ao_integrals_cache_periodic
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        complex*16, allocatable	:: ao_integrals_cache_periodic	(0:64*64*64*64)
+
+
+    Cache of AO integrals for fast access
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_cache_min`
+       * :c:data:`ao_integrals_map`
+       * :c:data:`ao_two_e_integrals_in_map`
+
 
  
 .. c:var:: ao_integrals_map
@@ -153,9 +178,10 @@ Providers
        :columns: 3
 
        * :c:data:`ao_integrals_cache`
-       * :c:data:`ao_two_e_integral_alpha`
+       * :c:data:`ao_integrals_cache_periodic`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`mo_two_e_integral_jj_from_ao`
+       * :c:data:`mo_two_e_integrals_in_map`
        * :c:data:`mo_two_e_integrals_vv_from_ao`
 
  
@@ -185,14 +211,6 @@ Providers
        * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`ao_two_e_integral_alpha`
-       * :c:data:`mo_two_e_integral_jj_from_ao`
-       * :c:data:`mo_two_e_integrals_vv_from_ao`
 
  
 .. c:var:: ao_two_e_integrals_in_map
@@ -237,9 +255,8 @@ Providers
        :columns: 3
 
        * :c:data:`ao_integrals_cache`
-       * :c:data:`ao_two_e_integral_alpha`
+       * :c:data:`ao_integrals_cache_periodic`
        * :c:data:`mo_two_e_integral_jj_from_ao`
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`mo_two_e_integrals_in_map`
        * :c:data:`mo_two_e_integrals_vv_from_ao`
 
@@ -341,7 +358,6 @@ Providers
        * :c:func:`i_x1_new`
        * :c:func:`i_x2_new`
        * :c:func:`integrale_new`
-       * :c:func:`integrale_new_erf`
 
     Calls:
 
@@ -512,6 +528,84 @@ Providers
 Subroutines / functions 
 ----------------------- 
  
+.. c:function:: ao_idx2_sq:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine ao_idx2_sq(i,j,ij)
+
+
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`two_e_integrals_index_2fold`
+
+ 
+.. c:function:: ao_idx2_sq_rev:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine ao_idx2_sq_rev(i,k,ik)
+
+
+    reverse square compound index
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`two_e_integrals_index_reverse_2fold`
+
+ 
+.. c:function:: ao_idx2_tri_key:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine ao_idx2_tri_key(i,j,ij)
+
+
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`two_e_integrals_index_2fold`
+
+ 
+.. c:function:: ao_idx2_tri_rev_key:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine ao_idx2_tri_rev_key(i,k,ik)
+
+
+    return i<=k
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`two_e_integrals_index_reverse_2fold`
+
+ 
 .. c:function:: ao_l4:
 
 
@@ -550,12 +644,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_pt_max_integrals`
        * :c:data:`ao_coef_normalized_ordered_transp`
-       * :c:data:`ao_power`
        * :c:data:`ao_expo_ordered_transp`
-       * :c:data:`ao_prim_num`
        * :c:data:`ao_nucl`
+       * :c:data:`ao_power`
+       * :c:data:`ao_prim_num`
+       * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
 
     Calls:
@@ -584,13 +678,13 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_pt_max_integrals`
-       * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_coef_normalized_ordered_transp`
-       * :c:data:`ao_power`
        * :c:data:`ao_expo_ordered_transp`
-       * :c:data:`ao_prim_num`
+       * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_nucl`
+       * :c:data:`ao_power`
+       * :c:data:`ao_prim_num`
+       * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
 
     Calls:
@@ -601,6 +695,29 @@ Subroutines / functions
        * :c:func:`give_explicit_poly_and_gaussian`
 
  
+.. c:function:: ao_two_e_integral_zero:
+
+
+    File : :file:`ao_two_e_ints/screening.irp.f`
+
+    .. code:: fortran
+
+        logical function ao_two_e_integral_zero(i,j,k,l)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_threshold`
+       * :c:data:`ao_overlap_abs`
+       * :c:data:`ao_two_e_integral_schwartz`
+       * :c:data:`is_periodic`
+       * :c:data:`read_ao_two_e_integrals`
+
+ 
 .. c:function:: ao_two_e_integrals_in_map_collector:
 
 
@@ -766,10 +883,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_num`
        * :c:data:`ao_integrals_threshold`
-       * :c:data:`ao_two_e_integral_schwartz`
+       * :c:data:`ao_num`
 
     Called by:
 
@@ -803,9 +918,7 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_num`
-       * :c:data:`ao_two_e_integral_schwartz`
 
     Called by:
 
@@ -816,34 +929,6 @@ Subroutines / functions
        * :c:data:`mo_two_e_integrals_vv_from_ao`
 
  
-.. c:function:: dump_ao_integrals:
-
-
-    File : :file:`ao_two_e_ints/map_integrals.irp.f`
-
-    .. code:: fortran
-
-        subroutine dump_ao_integrals(filename)
-
-
-    Save to disk the |AO| integrals
-
-    Needs:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`ao_integrals_map`
-       * :c:data:`mpi_master`
-
-    Calls:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`ezfio_set_work_empty`
-
- 
 .. c:function:: eri:
 
 
@@ -925,9 +1010,6 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_integrals_threshold`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_integrals_cache`
        * :c:data:`ao_integrals_cache_min`
        * :c:data:`ao_two_e_integrals_in_map`
@@ -941,6 +1023,37 @@ Subroutines / functions
        * :c:func:`two_e_integrals_index`
 
  
+.. c:function:: get_ao_two_e_integral_periodic:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result)
+
+
+    Gets one AO bi-electronic integral from the AO map
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_cache_min`
+       * :c:data:`ao_integrals_cache_periodic`
+       * :c:data:`ao_integrals_map`
+       * :c:data:`ao_two_e_integrals_in_map`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`map_get`
+       * :c:func:`two_e_integrals_index_2fold`
+
+ 
 .. c:function:: get_ao_two_e_integrals:
 
 
@@ -961,8 +1074,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_map`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_two_e_integrals_in_map`
 
     Called by:
@@ -994,9 +1105,7 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_map`
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_integrals_threshold`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
 
     Called by:
@@ -1035,8 +1144,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_map`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
 
     Calls:
@@ -1067,8 +1174,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_map`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
 
     Calls:
@@ -1080,6 +1185,29 @@ Subroutines / functions
        * :c:func:`two_e_integrals_index`
 
  
+.. c:function:: get_ao_two_e_integrals_periodic:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
+
+
+    Gets multiple AO bi-electronic integral from the AO map .
+    All i are retrieved for j,k,l fixed.
+    physicist convention : <ij|kl>
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_map`
+       * :c:data:`ao_two_e_integrals_in_map`
+
+ 
 .. c:function:: give_polynom_mult_center_x:
 
 
@@ -1101,7 +1229,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:func:`general_primitive_integral`
-       * :c:func:`general_primitive_integral_erf`
 
     Calls:
 
@@ -1141,6 +1268,31 @@ Subroutines / functions
        * :c:func:`i_x2_pol_mult`
 
  
+.. c:function:: idx2_tri_int:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine idx2_tri_int(i,j,ij)
+
+
+
+ 
+.. c:function:: idx2_tri_rev_int:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine idx2_tri_rev_int(i,k,ik)
+
+
+    return i<=k
+
+ 
 .. c:function:: insert_into_ao_integrals_map:
 
 
@@ -1195,8 +1347,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_pt_max_integrals`
        * :c:data:`gauleg_t2`
+       * :c:data:`n_pt_max_integrals`
 
     Called by:
 
@@ -1213,35 +1365,6 @@ Subroutines / functions
        * :c:func:`i_x1_new`
 
  
-.. c:function:: load_ao_integrals:
-
-
-    File : :file:`ao_two_e_ints/map_integrals.irp.f`
-
-    .. code:: fortran
-
-        integer function load_ao_integrals(filename)
-
-
-    Read from disk the |AO| integrals
-
-    Needs:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`ao_integrals_map`
-
-    Calls:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`cache_map_reallocate`
-       * :c:func:`map_deinit`
-       * :c:func:`map_sort`
-
- 
 .. c:function:: n_pt_sup:
 
 
@@ -1275,7 +1398,6 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:func:`ao_two_e_integrals_erf_in_map_slave`
        * :c:func:`ao_two_e_integrals_in_map_slave`
 
  
@@ -1290,7 +1412,7 @@ Subroutines / functions
 
 
     Gives a unique index for i,j,k,l using permtuation symmetry.
-    i <-> k, j <-> l, and (i,k) <-> (j,l)
+    i <-> k, j <-> l, and (i,k) <-> (j,l) for non-periodic systems
 
     Called by:
 
@@ -1298,33 +1420,45 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_integrals_cache`
-       * :c:data:`ao_integrals_erf_cache`
-       * :c:data:`ao_integrals_erf_map`
        * :c:data:`ao_integrals_map`
-       * :c:func:`compute_ao_integrals_erf_jl`
+       * :c:data:`banned_excitation`
        * :c:func:`compute_ao_integrals_jl`
+       * :c:func:`four_idx_novvvv`
        * :c:func:`get_ao_two_e_integral`
-       * :c:func:`get_ao_two_e_integral_erf`
-       * :c:func:`get_ao_two_e_integrals_erf_non_zero`
        * :c:func:`get_ao_two_e_integrals_non_zero`
        * :c:func:`get_ao_two_e_integrals_non_zero_jl`
        * :c:func:`get_ao_two_e_integrals_non_zero_jl_from_list`
-       * :c:func:`get_mo_two_e_integral_erf`
-       * :c:func:`get_mo_two_e_integrals_coulomb_ii`
-       * :c:func:`get_mo_two_e_integrals_erf`
-       * :c:func:`get_mo_two_e_integrals_erf_coulomb_ii`
-       * :c:func:`get_mo_two_e_integrals_erf_exch_ii`
-       * :c:func:`get_mo_two_e_integrals_erf_i1j1`
-       * :c:func:`get_mo_two_e_integrals_erf_ij`
-       * :c:func:`get_mo_two_e_integrals_exch_ii`
-       * :c:func:`get_mo_two_e_integrals_i1j1`
-       * :c:func:`get_mo_two_e_integrals_ij`
        * :c:func:`get_two_e_integral`
        * :c:data:`mo_integrals_cache`
-       * :c:data:`mo_integrals_erf_cache`
-       * :c:data:`mo_integrals_erf_map`
        * :c:data:`mo_integrals_map`
-       * :c:func:`test`
+
+ 
+.. c:function:: two_e_integrals_index_2fold:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
+
+
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_cache_periodic`
+       * :c:func:`get_ao_two_e_integral_periodic`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`ao_idx2_sq`
+       * :c:func:`ao_idx2_tri_key`
 
  
 .. c:function:: two_e_integrals_index_reverse:
@@ -1347,11 +1481,23 @@ Subroutines / functions
     This rule is applied 3 times. First for the symmetry of the
     pairs (i,k) and (j,l), and then for the symmetry within each pair.
 
-    Called by:
+ 
+.. c:function:: two_e_integrals_index_reverse_2fold:
+
+
+    File : :file:`ao_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        subroutine two_e_integrals_index_reverse_2fold(i,j,k,l,i1)
+
+
+
+    Calls:
 
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_two_e_integral_alpha`
+       * :c:func:`ao_idx2_sq_rev`
-       * :c:func:`test`
+       * :c:func:`ao_idx2_tri_rev_key`
 

docs/source/modules/becke_numerical_grid.rst

@@ -128,7 +128,7 @@ Providers
 .. c:var:: angular_quadrature_points
 
 
-    File : :file:`becke_numerical_grid/grid_becke.irp.f`
+    File : :file:`becke_numerical_grid/angular_grid_pts.irp.f`
 
     .. code:: fortran
 
@@ -224,31 +224,26 @@ Providers
        :columns: 3
 
        * :c:data:`aos_grad_in_r_array`
-       * :c:data:`aos_grad_in_r_array_transp`
-       * :c:data:`aos_grad_in_r_array_transp_xyz`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
        * :c:data:`aos_sr_vc_alpha_lda_w`
-       * :c:data:`aos_sr_vc_alpha_pbe_w`
        * :c:data:`aos_sr_vxc_alpha_lda_w`
-       * :c:data:`aos_sr_vxc_alpha_pbe_w`
        * :c:data:`aos_vc_alpha_lda_w`
        * :c:data:`aos_vc_alpha_pbe_w`
+       * :c:data:`aos_vc_alpha_sr_pbe_w`
        * :c:data:`aos_vxc_alpha_lda_w`
        * :c:data:`aos_vxc_alpha_pbe_w`
+       * :c:data:`aos_vxc_alpha_sr_pbe_w`
+       * :c:data:`elec_beta_num_grid_becke`
        * :c:data:`energy_c_lda`
-       * :c:data:`energy_c_pbe`
        * :c:data:`energy_c_sr_lda`
-       * :c:data:`energy_sr_x_lda`
-       * :c:data:`energy_sr_x_pbe`
        * :c:data:`energy_x_lda`
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
        * :c:data:`mos_in_r_array`
-       * :c:data:`one_e_dm_alpha_at_r`
+       * :c:data:`mos_in_r_array_omp`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
-       * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
 .. c:var:: final_grid_points_per_atom
@@ -361,31 +356,26 @@ Providers
        :columns: 3
 
        * :c:data:`aos_grad_in_r_array`
-       * :c:data:`aos_grad_in_r_array_transp`
-       * :c:data:`aos_grad_in_r_array_transp_xyz`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
        * :c:data:`aos_sr_vc_alpha_lda_w`
-       * :c:data:`aos_sr_vc_alpha_pbe_w`
        * :c:data:`aos_sr_vxc_alpha_lda_w`
-       * :c:data:`aos_sr_vxc_alpha_pbe_w`
        * :c:data:`aos_vc_alpha_lda_w`
        * :c:data:`aos_vc_alpha_pbe_w`
+       * :c:data:`aos_vc_alpha_sr_pbe_w`
        * :c:data:`aos_vxc_alpha_lda_w`
        * :c:data:`aos_vxc_alpha_pbe_w`
+       * :c:data:`aos_vxc_alpha_sr_pbe_w`
+       * :c:data:`elec_beta_num_grid_becke`
        * :c:data:`energy_c_lda`
-       * :c:data:`energy_c_pbe`
        * :c:data:`energy_c_sr_lda`
-       * :c:data:`energy_sr_x_lda`
-       * :c:data:`energy_sr_x_pbe`
        * :c:data:`energy_x_lda`
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
        * :c:data:`mos_in_r_array`
-       * :c:data:`one_e_dm_alpha_at_r`
+       * :c:data:`mos_in_r_array_omp`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
-       * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
 .. c:var:: final_weight_at_r_vector_per_atom
@@ -484,7 +474,6 @@ Providers
 
        * :c:data:`final_grid_points`
        * :c:data:`final_grid_points_per_atom`
-       * :c:data:`one_e_dm_alpha_in_r`
        * :c:data:`weight_at_r`
 
  
@@ -556,31 +545,26 @@ Providers
        :columns: 3
 
        * :c:data:`aos_grad_in_r_array`
-       * :c:data:`aos_grad_in_r_array_transp`
-       * :c:data:`aos_grad_in_r_array_transp_xyz`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
        * :c:data:`aos_sr_vc_alpha_lda_w`
-       * :c:data:`aos_sr_vc_alpha_pbe_w`
        * :c:data:`aos_sr_vxc_alpha_lda_w`
-       * :c:data:`aos_sr_vxc_alpha_pbe_w`
        * :c:data:`aos_vc_alpha_lda_w`
        * :c:data:`aos_vc_alpha_pbe_w`
+       * :c:data:`aos_vc_alpha_sr_pbe_w`
        * :c:data:`aos_vxc_alpha_lda_w`
        * :c:data:`aos_vxc_alpha_pbe_w`
+       * :c:data:`aos_vxc_alpha_sr_pbe_w`
+       * :c:data:`elec_beta_num_grid_becke`
        * :c:data:`energy_c_lda`
-       * :c:data:`energy_c_pbe`
        * :c:data:`energy_c_sr_lda`
-       * :c:data:`energy_sr_x_lda`
-       * :c:data:`energy_sr_x_pbe`
        * :c:data:`energy_x_lda`
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
        * :c:data:`mos_in_r_array`
-       * :c:data:`one_e_dm_alpha_at_r`
+       * :c:data:`mos_in_r_array_omp`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
-       * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
 .. c:var:: index_final_points_per_atom
@@ -690,31 +674,26 @@ Providers
        :columns: 3
 
        * :c:data:`aos_grad_in_r_array`
-       * :c:data:`aos_grad_in_r_array_transp`
-       * :c:data:`aos_grad_in_r_array_transp_xyz`
        * :c:data:`aos_in_r_array`
        * :c:data:`aos_lapl_in_r_array`
        * :c:data:`aos_sr_vc_alpha_lda_w`
-       * :c:data:`aos_sr_vc_alpha_pbe_w`
        * :c:data:`aos_sr_vxc_alpha_lda_w`
-       * :c:data:`aos_sr_vxc_alpha_pbe_w`
        * :c:data:`aos_vc_alpha_lda_w`
        * :c:data:`aos_vc_alpha_pbe_w`
+       * :c:data:`aos_vc_alpha_sr_pbe_w`
        * :c:data:`aos_vxc_alpha_lda_w`
        * :c:data:`aos_vxc_alpha_pbe_w`
+       * :c:data:`aos_vxc_alpha_sr_pbe_w`
+       * :c:data:`elec_beta_num_grid_becke`
        * :c:data:`energy_c_lda`
-       * :c:data:`energy_c_pbe`
        * :c:data:`energy_c_sr_lda`
-       * :c:data:`energy_sr_x_lda`
-       * :c:data:`energy_sr_x_pbe`
        * :c:data:`energy_x_lda`
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
        * :c:data:`mos_in_r_array`
-       * :c:data:`one_e_dm_alpha_at_r`
+       * :c:data:`mos_in_r_array_omp`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
-       * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
 .. c:var:: m_knowles
@@ -765,43 +744,45 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`alpha_dens_kin_in_r`
        * :c:data:`aos_grad_in_r_array`
        * :c:data:`aos_grad_in_r_array_transp`
-       * :c:data:`aos_grad_in_r_array_transp_xyz`
        * :c:data:`aos_in_r_array`
+       * :c:data:`aos_in_r_array_transp`
        * :c:data:`aos_lapl_in_r_array`
+       * :c:data:`aos_lapl_in_r_array_transp`
        * :c:data:`aos_sr_vc_alpha_lda_w`
-       * :c:data:`aos_sr_vc_alpha_pbe_w`
        * :c:data:`aos_sr_vxc_alpha_lda_w`
-       * :c:data:`aos_sr_vxc_alpha_pbe_w`
        * :c:data:`aos_vc_alpha_lda_w`
        * :c:data:`aos_vc_alpha_pbe_w`
+       * :c:data:`aos_vc_alpha_sr_pbe_w`
        * :c:data:`aos_vxc_alpha_lda_w`
        * :c:data:`aos_vxc_alpha_pbe_w`
+       * :c:data:`aos_vxc_alpha_sr_pbe_w`
+       * :c:data:`elec_beta_num_grid_becke`
        * :c:data:`energy_c_lda`
-       * :c:data:`energy_c_pbe`
        * :c:data:`energy_c_sr_lda`
-       * :c:data:`energy_sr_x_lda`
-       * :c:data:`energy_sr_x_pbe`
        * :c:data:`energy_x_lda`
        * :c:data:`energy_x_pbe`
        * :c:data:`energy_x_sr_lda`
        * :c:data:`energy_x_sr_pbe`
        * :c:data:`final_grid_points`
+       * :c:data:`kinetic_density_generalized`
        * :c:data:`mos_grad_in_r_array`
+       * :c:data:`mos_grad_in_r_array_tranp`
        * :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:`one_e_dm_alpha_at_r`
        * :c:data:`one_e_dm_and_grad_alpha_in_r`
-       * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
        * :c:data:`pot_grad_x_alpha_ao_pbe`
+       * :c:data:`pot_grad_x_alpha_ao_sr_pbe`
        * :c:data:`pot_grad_xc_alpha_ao_pbe`
+       * :c:data:`pot_grad_xc_alpha_ao_sr_pbe`
        * :c:data:`pot_scal_x_alpha_ao_pbe`
+       * :c:data:`pot_scal_x_alpha_ao_sr_pbe`
        * :c:data:`pot_scal_xc_alpha_ao_pbe`
-       * :c:data:`pot_sr_grad_x_alpha_ao_pbe`
+       * :c:data:`pot_scal_xc_alpha_ao_sr_pbe`
-       * :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
-       * :c:data:`pot_sr_scal_x_alpha_ao_pbe`
-       * :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
        * :c:data:`potential_c_alpha_ao_lda`
        * :c:data:`potential_c_alpha_ao_sr_lda`
        * :c:data:`potential_x_alpha_ao_lda`
@@ -854,6 +835,9 @@ Providers
        :columns: 3
 
        * :c:data:`grid_type_sgn`
+       * :c:data:`my_grid_becke`
+       * :c:data:`my_n_pt_a_grid`
+       * :c:data:`my_n_pt_r_grid`
 
     Needed by:
 
@@ -869,7 +853,6 @@ Providers
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_grid_per_atom`
        * :c:data:`n_pts_per_atom`
-       * :c:data:`one_e_dm_alpha_in_r`
        * :c:data:`weight_at_r`
 
  
@@ -896,6 +879,9 @@ Providers
        :columns: 3
 
        * :c:data:`grid_type_sgn`
+       * :c:data:`my_grid_becke`
+       * :c:data:`my_n_pt_a_grid`
+       * :c:data:`my_n_pt_r_grid`
 
     Needed by:
 
@@ -911,7 +897,6 @@ Providers
        * :c:data:`n_points_final_grid`
        * :c:data:`n_points_grid_per_atom`
        * :c:data:`n_pts_per_atom`
-       * :c:data:`one_e_dm_alpha_in_r`
        * :c:data:`weight_at_r`
 
  
@@ -1019,7 +1004,7 @@ Providers
 .. c:var:: weights_angular_points
 
 
-    File : :file:`becke_numerical_grid/grid_becke.irp.f`
+    File : :file:`becke_numerical_grid/angular_grid_pts.irp.f`
 
     .. code:: fortran
 
@@ -1069,10 +1054,10 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`nucl_dist_inv`
-       * :c:data:`slater_bragg_type_inter_distance_ua`
        * :c:data:`nucl_coord_transp`
+       * :c:data:`nucl_dist_inv`
        * :c:data:`nucl_num`
+       * :c:data:`slater_bragg_type_inter_distance_ua`
 
  
 .. c:function:: derivative_knowles_function:
@@ -1105,11 +1090,11 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_points_final_grid`
-       * :c:data:`final_weight_at_r`
-       * :c:data:`n_points_radial_grid`
-       * :c:data:`grid_points_per_atom`
        * :c:data:`final_grid_points`
+       * :c:data:`final_weight_at_r`
+       * :c:data:`grid_points_per_atom`
+       * :c:data:`n_points_final_grid`
+       * :c:data:`n_points_radial_grid`
        * :c:data:`nucl_coord`
        * :c:data:`nucl_num`
 

docs/source/modules/cis.rst

@@ -87,20 +87,19 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_coef`
-       * :c:data:`n_states`
        * :c:data:`generators_bitmask`
+       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`mo_num`
        * :c:data:`mo_two_e_integrals_in_map`
-       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`n_det`
-       * :c:data:`s2_eig`
        * :c:data:`n_det_generators`
-       * :c:data:`i_bitmask_gen`
        * :c:data:`n_int`
+       * :c:data:`n_states`
+       * :c:data:`psi_coef`
+       * :c:data:`psi_det_generators`
        * :c:data:`psi_det`
        * :c:data:`psi_det_generators`
-       * :c:data:`psi_det_generators`
+       * :c:data:`s2_eig`
 
     Calls:
 
@@ -147,9 +146,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -185,9 +184,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -221,9 +220,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -259,9 +258,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -297,20 +296,19 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_coef`
-       * :c:data:`n_states`
        * :c:data:`generators_bitmask`
+       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`mo_num`
        * :c:data:`mo_two_e_integrals_in_map`
-       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`n_det`
-       * :c:data:`s2_eig`
        * :c:data:`n_det_generators`
-       * :c:data:`i_bitmask_gen`
        * :c:data:`n_int`
+       * :c:data:`n_states`
+       * :c:data:`psi_coef`
+       * :c:data:`psi_det_generators`
        * :c:data:`psi_det`
        * :c:data:`psi_det_generators`
-       * :c:data:`psi_det_generators`
+       * :c:data:`s2_eig`
 
     Calls:
 
@@ -357,9 +355,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -395,9 +393,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -432,9 +430,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -470,9 +468,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 

docs/source/modules/cisd.rst

@@ -80,20 +80,26 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_coef`
-       * :c:data:`n_states`
        * :c:data:`generators_bitmask`
+       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`mo_num`
        * :c:data:`mo_two_e_integrals_in_map`
-       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`n_det`
-       * :c:data:`s2_eig`
        * :c:data:`n_det_generators`
-       * :c:data:`i_bitmask_gen`
        * :c:data:`n_int`
+       * :c:data:`n_states`
+       * :c:data:`psi_coef`
+       * :c:data:`psi_det_generators`
        * :c:data:`psi_det`
        * :c:data:`psi_det_generators`
-       * :c:data:`psi_det_generators`
+       * :c:data:`s2_eig`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`run_cisd`
 
     Calls:
 
@@ -140,9 +146,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -178,9 +184,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -214,9 +220,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -252,9 +258,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -290,20 +296,26 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_coef`
-       * :c:data:`n_states`
        * :c:data:`generators_bitmask`
+       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`mo_num`
        * :c:data:`mo_two_e_integrals_in_map`
-       * :c:data:`h_apply_buffer_allocated`
        * :c:data:`n_det`
-       * :c:data:`s2_eig`
        * :c:data:`n_det_generators`
-       * :c:data:`i_bitmask_gen`
        * :c:data:`n_int`
+       * :c:data:`n_states`
+       * :c:data:`psi_coef`
+       * :c:data:`psi_det_generators`
        * :c:data:`psi_det`
        * :c:data:`psi_det_generators`
-       * :c:data:`psi_det_generators`
+       * :c:data:`s2_eig`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`run_cisd`
 
     Calls:
 
@@ -350,9 +362,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -388,9 +400,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -425,9 +437,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
-       * :c:data:`n_det`
        * :c:data:`mo_num`
+       * :c:data:`n_det`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -463,9 +475,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_int`
        * :c:data:`elec_alpha_num`
        * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -483,3 +495,52 @@ Subroutines / functions
        * :c:func:`connected_to_hf`
        * :c:func:`fill_h_apply_buffer_no_selection`
 
+ 
+.. c:function:: run_cisd:
+
+
+    File : :file:`cisd_routine.irp.f`
+
+    .. code:: fortran
+
+        subroutine run_cisd
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ci_electronic_energy`
+       * :c:data:`ci_energy`
+       * :c:data:`n_det`
+       * :c:data:`n_states`
+       * :c:data:`pseudo_sym`
+       * :c:data:`psi_coef`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`ezfio_set_cisd_energy`
+       * :c:func:`h_apply_cisd`
+       * :c:func:`h_apply_cisd_sym`
+       * :c:func:`save_wavefunction`
+
+    Touches:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_det`
+       * :c:data:`psi_occ_pattern`
+       * :c:data:`c0_weight`
+       * :c:data:`psi_coef`
+       * :c:data:`psi_det_sorted_bit`
+       * :c:data:`psi_det`
+       * :c:data:`psi_det_size`
+       * :c:data:`psi_det_sorted_bit`
+       * :c:data:`psi_occ_pattern`
+

docs/source/modules/davidson.rst

@@ -117,7 +117,6 @@ Providers
        * :c:data:`psi_det`
        * :c:data:`s2_eig`
        * :c:data:`s2_matrix_all_dets`
-       * :c:data:`s_z`
        * :c:data:`threshold_davidson`
 
     Needed by:
@@ -162,7 +161,6 @@ Providers
        * :c:data:`psi_det`
        * :c:data:`s2_eig`
        * :c:data:`s2_matrix_all_dets`
-       * :c:data:`s_z`
        * :c:data:`threshold_davidson`
 
     Needed by:
@@ -234,7 +232,6 @@ Providers
        * :c:data:`psi_det`
        * :c:data:`s2_eig`
        * :c:data:`s2_matrix_all_dets`
-       * :c:data:`s_z`
        * :c:data:`threshold_davidson`
 
     Needed by:
@@ -245,20 +242,6 @@ Providers
        * :c:data:`ci_energy`
 
  
-.. c:var:: davidson_criterion
-
-
-    File : :file:`davidson/parameters.irp.f`
-
-    .. code:: fortran
-
-        character(64)	:: davidson_criterion	
-
-
-    Can be : [  energy  | residual | both | wall_time | cpu_time | iterations ]
-
-
- 
 .. c:var:: diag_algorithm
 
 
@@ -382,9 +365,9 @@ Providers
         double precision, allocatable	:: psi_s2	(N_states)
 
 
-    psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` 
+    psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` 
     
-    psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` 
+    psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` 
 
     Needs:
 
@@ -408,9 +391,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_energy_two_e`
        * :c:data:`psi_energy_with_nucl_rep`
-       * :c:data:`pt2_e0_denominator`
 
  
 .. c:var:: psi_energy_two_e
@@ -436,7 +417,6 @@ Providers
        * :c:data:`psi_coef`
        * :c:data:`psi_det`
        * :c:data:`psi_det_size`
-       * :c:data:`psi_energy`
 
 
  
@@ -474,9 +454,9 @@ Providers
         double precision, allocatable	:: psi_s2	(N_states)
 
 
-    psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` 
+    psi_energy(i) = :math:`\langle \Psi_i | H | \Psi_i \rangle` 
     
-    psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` 
+    psi_s2(i) = :math:`\langle \Psi_i | S^2 | \Psi_i \rangle` 
 
     Needs:
 
@@ -500,9 +480,28 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_energy_two_e`
        * :c:data:`psi_energy_with_nucl_rep`
-       * :c:data:`pt2_e0_denominator`
+
+ 
+.. c:var:: threshold_davidson_pt2
+
+
+    File : :file:`davidson/diagonalization_hs2_dressed.irp.f`
+
+    .. code:: fortran
+
+        double precision	:: threshold_davidson_pt2	
+
+
+    Threshold of Davidson's algorithm, using PT2 as a guide
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`threshold_davidson`
+
 
  
  
@@ -543,42 +542,6 @@ Subroutines / functions
        * :c:func:`davidson_pull_results`
 
  
-.. c:function:: davidson_converged:
-
-
-    File : :file:`davidson/parameters.irp.f`
-
-    .. code:: fortran
-
-        subroutine davidson_converged(energy,residual,wall,iterations,cpu,N_st,converged)
-
-
-    True if the Davidson algorithm is converged
-
-    Needs:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`threshold_davidson`
-       * :c:data:`davidson_criterion`
-
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`davidson_diag_hjj_sjj`
-
-    Calls:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`cpu_time`
-       * :c:func:`wall_time`
-
- 
 .. c:function:: davidson_diag_hjj_sjj:
 
 
@@ -615,28 +578,30 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_bilinear_matrix_order_reverse`
-       * :c:data:`psi_bilinear_matrix_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_coef`
-       * :c:data:`dressed_column_idx`
-       * :c:data:`expected_s2`
-       * :c:data:`s_z`
-       * :c:data:`n_det`
-       * :c:data:`dressing_column_h`
-       * :c:data:`ezfio_work_dir`
        * :c:data:`davidson_sze_max`
-       * :c:data:`state_following`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`nuclear_repulsion`
-       * :c:data:`nproc`
-       * :c:data:`qp_max_mem`
        * :c:data:`disk_based_davidson`
-       * :c:data:`s2_eig`
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`only_expected_s2`
        * :c:data:`distributed_davidson`
+       * :c:data:`dressed_column_idx`
+       * :c:data:`dressing_column_h`
+       * :c:data:`expected_s2`
+       * :c:data:`ezfio_work_dir`
+       * :c:data:`n_det`
        * :c:data:`n_int`
+       * :c:data:`nproc`
+       * :c:data:`nthreads_davidson`
+       * :c:data:`nuclear_repulsion`
+       * :c:data:`only_expected_s2`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_bilinear_matrix_order_reverse`
+       * :c:data:`psi_coef`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
+       * :c:data:`qp_max_mem`
+       * :c:data:`s2_eig`
+       * :c:data:`state_following`
+       * :c:data:`threshold_davidson`
+       * :c:data:`threshold_davidson_from_pt2`
+       * :c:data:`threshold_davidson_pt2`
 
     Called by:
 
@@ -652,8 +617,6 @@ Subroutines / functions
 
        * :c:func:`c_f_pointer`
        * :c:func:`check_mem`
-       * :c:func:`cpu_time`
-       * :c:func:`davidson_converged`
        * :c:func:`dgemm`
        * :c:func:`dswap`
        * :c:func:`h_s2_u_0_nstates_openmp`
@@ -662,11 +625,12 @@ Subroutines / functions
        * :c:func:`mmap`
        * :c:func:`munmap`
        * :c:func:`normalize`
+       * :c:func:`nullify_small_elements`
        * :c:func:`ortho_qr`
+       * :c:func:`ortho_qr_unblocked`
        * :c:func:`random_number`
        * :c:func:`resident_memory`
        * :c:func:`sgemm`
-       * :c:func:`wall_time`
        * :c:func:`write_double`
        * :c:func:`write_int`
        * :c:func:`write_time`
@@ -711,6 +675,7 @@ Subroutines / functions
 
        * :c:data:`dressing_column_h`
        * :c:data:`mo_two_e_integrals_in_map`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -751,8 +716,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_states_diag`
        * :c:data:`n_det`
+       * :c:data:`n_states_diag`
 
     Called by:
 
@@ -779,8 +744,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_states_diag`
        * :c:data:`n_det`
+       * :c:data:`n_states_diag`
 
  
 .. c:function:: davidson_push_results_async_recv:
@@ -820,8 +785,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_states_diag`
        * :c:data:`n_det`
+       * :c:data:`n_states_diag`
 
     Called by:
 
@@ -848,8 +813,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_states_diag`
        * :c:data:`n_det`
+       * :c:data:`n_states_diag`
 
     Called by:
 
@@ -907,13 +872,6 @@ Subroutines / functions
 
 
 
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`run_slave_main`
-
     Calls:
 
     .. hlist::
@@ -938,18 +896,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`mpi_rank`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
        * :c:data:`mpi_initialized`
+       * :c:data:`mpi_rank`
        * :c:data:`n_det`
+       * :c:data:`n_states_diag`
+       * :c:data:`nproc`
+       * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
        * :c:data:`psi_bilinear_matrix_transp_values`
        * :c:data:`psi_bilinear_matrix_values`
-       * :c:data:`nproc`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
        * :c:data:`ref_bitmask_energy`
-       * :c:data:`n_states_diag`
-       * :c:data:`psi_bilinear_matrix_columns_loc`
 
     Called by:
 
@@ -986,24 +944,15 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_coef`
        * :c:data:`ci_electronic_energy`
-       * :c:data:`n_states`
-       * :c:data:`n_det`
        * :c:data:`ci_electronic_energy`
-       * :c:data:`psi_energy`
        * :c:data:`ci_energy`
        * :c:data:`ci_electronic_energy`
+       * :c:data:`n_det`
+       * :c:data:`n_states`
+       * :c:data:`psi_coef`
+       * :c:data:`psi_energy`
        * :c:data:`psi_energy`
-
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`remove_small_contributions`
-       * :c:func:`run_cipsi`
-       * :c:func:`run_stochastic_cipsi`
 
     Touches:
 
@@ -1040,9 +989,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`n_det`
        * :c:data:`psi_bilinear_matrix_order_reverse`
        * :c:data:`psi_bilinear_matrix_values`
-       * :c:data:`n_det`
 
     Called by:
 
@@ -1081,9 +1030,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ref_bitmask_energy`
        * :c:data:`n_det`
        * :c:data:`n_int`
+       * :c:data:`ref_bitmask_energy`
 
     Called by:
 
@@ -1108,7 +1057,7 @@ Subroutines / functions
 .. c:function:: h_s2_u_0_nstates_openmp_work_1:
 
 
-    File : :file:`davidson/u0_h_u0.irp.f_template_645`
+    File : :file:`davidson/u0_h_u0.irp.f_template_708`
 
     .. code:: fortran
 
@@ -1124,18 +1073,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
-       * :c:data:`singles_beta_csc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
-       * :c:data:`singles_beta_csc_idx`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
+       * :c:data:`singles_beta_csc`
+       * :c:data:`singles_beta_csc_idx`
 
     Called by:
 
@@ -1160,7 +1109,7 @@ Subroutines / functions
 .. c:function:: h_s2_u_0_nstates_openmp_work_2:
 
 
-    File : :file:`davidson/u0_h_u0.irp.f_template_645`
+    File : :file:`davidson/u0_h_u0.irp.f_template_708`
 
     .. code:: fortran
 
@@ -1176,18 +1125,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
-       * :c:data:`singles_beta_csc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
-       * :c:data:`singles_beta_csc_idx`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
+       * :c:data:`singles_beta_csc`
+       * :c:data:`singles_beta_csc_idx`
 
     Called by:
 
@@ -1212,7 +1161,7 @@ Subroutines / functions
 .. c:function:: h_s2_u_0_nstates_openmp_work_3:
 
 
-    File : :file:`davidson/u0_h_u0.irp.f_template_645`
+    File : :file:`davidson/u0_h_u0.irp.f_template_708`
 
     .. code:: fortran
 
@@ -1228,18 +1177,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
-       * :c:data:`singles_beta_csc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
-       * :c:data:`singles_beta_csc_idx`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
+       * :c:data:`singles_beta_csc`
+       * :c:data:`singles_beta_csc_idx`
 
     Called by:
 
@@ -1264,7 +1213,7 @@ Subroutines / functions
 .. c:function:: h_s2_u_0_nstates_openmp_work_4:
 
 
-    File : :file:`davidson/u0_h_u0.irp.f_template_645`
+    File : :file:`davidson/u0_h_u0.irp.f_template_708`
 
     .. code:: fortran
 
@@ -1280,18 +1229,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
-       * :c:data:`singles_beta_csc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
-       * :c:data:`singles_beta_csc_idx`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
+       * :c:data:`singles_beta_csc`
+       * :c:data:`singles_beta_csc_idx`
 
     Called by:
 
@@ -1316,7 +1265,7 @@ Subroutines / functions
 .. c:function:: h_s2_u_0_nstates_openmp_work_n_int:
 
 
-    File : :file:`davidson/u0_h_u0.irp.f_template_645`
+    File : :file:`davidson/u0_h_u0.irp.f_template_708`
 
     .. code:: fortran
 
@@ -1332,18 +1281,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
-       * :c:data:`singles_beta_csc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
-       * :c:data:`singles_beta_csc_idx`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
+       * :c:data:`singles_beta_csc`
+       * :c:data:`singles_beta_csc_idx`
 
     Called by:
 
@@ -1388,17 +1337,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_order_reverse`
        * :c:data:`mpi_initialized`
        * :c:data:`n_det`
+       * :c:data:`n_states_diag`
+       * :c:data:`nproc`
+       * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_reverse`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
        * :c:data:`psi_bilinear_matrix_transp_values`
        * :c:data:`psi_bilinear_matrix_values`
-       * :c:data:`nproc`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
        * :c:data:`ref_bitmask_energy`
-       * :c:data:`psi_bilinear_matrix_columns_loc`
 
     Called by:
 
@@ -1443,9 +1393,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`n_det`
        * :c:data:`psi_bilinear_matrix_order_reverse`
        * :c:data:`psi_bilinear_matrix_values`
-       * :c:data:`n_det`
 
     Called by:
 
@@ -1483,9 +1433,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ref_bitmask_energy`
        * :c:data:`n_det`
        * :c:data:`n_int`
+       * :c:data:`ref_bitmask_energy`
 
     Called by:
 
@@ -1525,16 +1475,16 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
 
     Called by:
 
@@ -1575,16 +1525,16 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
 
     Called by:
 
@@ -1625,16 +1575,16 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
 
     Called by:
 
@@ -1675,16 +1625,16 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
 
     Called by:
 
@@ -1725,16 +1675,16 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_det_beta_unique`
-       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
-       * :c:data:`psi_det_alpha_unique`
-       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
        * :c:data:`n_det`
-       * :c:data:`psi_bilinear_matrix_transp_values`
-       * :c:data:`nthreads_davidson`
-       * :c:data:`psi_bilinear_matrix_values`
        * :c:data:`n_int`
+       * :c:data:`nthreads_davidson`
        * :c:data:`psi_bilinear_matrix_columns_loc`
+       * :c:data:`psi_bilinear_matrix_order_transp_reverse`
+       * :c:data:`psi_bilinear_matrix_transp_rows_loc`
+       * :c:data:`psi_bilinear_matrix_transp_values`
+       * :c:data:`psi_bilinear_matrix_values`
+       * :c:data:`psi_det_alpha_unique`
+       * :c:data:`psi_det_beta_unique`
 
     Called by:
 
@@ -1774,20 +1724,13 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_integrals_n_e`
-       * :c:data:`n_states`
-       * :c:data:`mo_pseudo_integrals`
        * :c:data:`mo_kinetic_integrals`
        * :c:data:`mo_num`
+       * :c:data:`mo_pseudo_integrals`
+       * :c:data:`n_states`
        * :c:data:`nuclear_repulsion`
-       * :c:data:`psi_energy`
        * :c:data:`one_e_dm_mo_alpha`
-
+       * :c:data:`psi_energy`
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`print_summary`
 
  
 .. c:function:: u_0_h_u_0:
@@ -1812,11 +1755,11 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`h_matrix_all_dets`
-       * :c:data:`s2_matrix_all_dets`
-       * :c:data:`n_states_diag`
        * :c:data:`distributed_davidson`
+       * :c:data:`h_matrix_all_dets`
        * :c:data:`n_det_max_full`
+       * :c:data:`n_states_diag`
+       * :c:data:`s2_matrix_all_dets`
 
     Called by:
 
@@ -1881,9 +1824,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`mpi_master`
        * :c:data:`n_states_diag`
        * :c:data:`zmq_state`
-       * :c:data:`mpi_master`
 
     Touches:
 

docs/source/modules/density_for_dft.rst

@@ -146,14 +146,6 @@ Providers
        * :c:data:`one_e_dm_mo_alpha_for_dft`
        * :c:data:`one_e_dm_mo_beta_for_dft`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`one_e_dm_alpha_at_r`
-       * :c:data:`one_e_dm_alpha_in_r`
-       * :c:data:`one_e_dm_and_grad_alpha_in_r`
 
  
 .. c:var:: one_e_dm_alpha_ao_for_dft_no_core
@@ -181,12 +173,64 @@ Providers
        * :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
        * :c:data:`one_e_dm_mo_beta_for_dft_no_core`
 
+
+ 
+.. c:var:: one_e_dm_average_alpha_mo_for_dft
+
+
+    File : :file:`density_for_dft/density_for_dft.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: one_e_dm_average_alpha_mo_for_dft	(mo_num,mo_num)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`mo_num`
+       * :c:data:`n_states`
+       * :c:data:`one_e_dm_mo_alpha_for_dft`
+       * :c:data:`state_average_weight`
+
     Needed by:
 
     .. hlist::
        :columns: 3
 
-       * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
+       * :c:data:`one_e_dm_average_mo_for_dft`
+
+ 
+.. c:var:: one_e_dm_average_beta_mo_for_dft
+
+
+    File : :file:`density_for_dft/density_for_dft.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: one_e_dm_average_beta_mo_for_dft	(mo_num,mo_num)
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`mo_num`
+       * :c:data:`n_states`
+       * :c:data:`one_e_dm_mo_beta_for_dft`
+       * :c:data:`state_average_weight`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`one_e_dm_average_mo_for_dft`
 
  
 .. c:var:: one_e_dm_average_mo_for_dft
@@ -206,16 +250,9 @@ Providers
        :columns: 3
 
        * :c:data:`mo_num`
-       * :c:data:`n_states`
+       * :c:data:`one_e_dm_average_alpha_mo_for_dft`
-       * :c:data:`one_e_dm_mo_for_dft`
+       * :c:data:`one_e_dm_average_beta_mo_for_dft`
-       * :c:data:`state_average_weight`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`short_range_hartree_operator`
 
  
 .. c:var:: one_e_dm_beta_ao_for_dft
@@ -246,14 +283,6 @@ Providers
        * :c:data:`one_e_dm_mo_alpha_for_dft`
        * :c:data:`one_e_dm_mo_beta_for_dft`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`one_e_dm_alpha_at_r`
-       * :c:data:`one_e_dm_alpha_in_r`
-       * :c:data:`one_e_dm_and_grad_alpha_in_r`
 
  
 .. c:var:: one_e_dm_beta_ao_for_dft_no_core
@@ -281,12 +310,6 @@ Providers
        * :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
        * :c:data:`one_e_dm_mo_beta_for_dft_no_core`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
 
  
 .. c:var:: one_e_dm_mo_alpha_for_dft
@@ -311,7 +334,7 @@ Providers
        * :c:data:`data_one_e_dm_alpha_mo`
        * :c:data:`density_for_dft`
        * :c:data:`elec_alpha_num`
-       * :c:data:`list_inact`
+       * :c:data:`list_core`
        * :c:data:`mo_coef`
        * :c:data:`mo_num`
        * :c:data:`n_core_orb`
@@ -328,11 +351,9 @@ Providers
        :columns: 3
 
        * :c:data:`one_e_dm_alpha_ao_for_dft`
+       * :c:data:`one_e_dm_average_alpha_mo_for_dft`
        * :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
        * :c:data:`one_e_dm_mo_for_dft`
-       * :c:data:`psi_dft_energy_kinetic`
-       * :c:data:`trace_v_xc`
-       * :c:data:`trace_v_xc_new`
 
  
 .. c:var:: one_e_dm_mo_alpha_for_dft_no_core
@@ -352,7 +373,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`list_inact`
+       * :c:data:`list_core`
        * :c:data:`mo_num`
        * :c:data:`n_core_orb`
        * :c:data:`n_states`
@@ -388,7 +409,7 @@ Providers
        * :c:data:`data_one_e_dm_beta_mo`
        * :c:data:`density_for_dft`
        * :c:data:`elec_beta_num`
-       * :c:data:`list_inact`
+       * :c:data:`list_core`
        * :c:data:`mo_coef`
        * :c:data:`mo_num`
        * :c:data:`n_core_orb`
@@ -405,11 +426,9 @@ Providers
        :columns: 3
 
        * :c:data:`one_e_dm_alpha_ao_for_dft`
+       * :c:data:`one_e_dm_average_beta_mo_for_dft`
        * :c:data:`one_e_dm_mo_beta_for_dft_no_core`
        * :c:data:`one_e_dm_mo_for_dft`
-       * :c:data:`psi_dft_energy_kinetic`
-       * :c:data:`trace_v_xc`
-       * :c:data:`trace_v_xc_new`
 
  
 .. c:var:: one_e_dm_mo_beta_for_dft_no_core
@@ -429,7 +448,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`list_inact`
+       * :c:data:`list_core`
        * :c:data:`mo_num`
        * :c:data:`n_core_orb`
        * :c:data:`n_states`
@@ -464,11 +483,4 @@ Providers
        * :c:data:`one_e_dm_mo_alpha_for_dft`
        * :c:data:`one_e_dm_mo_beta_for_dft`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`one_e_dm_average_mo_for_dft`
-       * :c:data:`short_range_hartree_operator`
 

docs/source/modules/dft_keywords.rst

@@ -107,10 +107,4 @@ Providers
        * :c:data:`correlation_functional`
        * :c:data:`exchange_functional`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`ao_potential_alpha_xc`
 

docs/source/modules/electrons.rst

@@ -76,7 +76,6 @@ Providers
 
        * :c:data:`diagonal_h_matrix_on_psi_det`
        * :c:data:`psi_det_hii`
-       * :c:data:`psi_selectors_diag_h_mat`
 
  
 .. c:var:: elec_num_tab
@@ -108,5 +107,4 @@ Providers
 
        * :c:data:`diagonal_h_matrix_on_psi_det`
        * :c:data:`psi_det_hii`
-       * :c:data:`psi_selectors_diag_h_mat`
 

docs/source/modules/fci.rst

@@ -97,6 +97,7 @@ Providers
     .. code:: fortran
 
         logical	:: do_only_1h1p	
+        logical	:: do_only_cas	
         logical	:: do_ddci	
 
 
@@ -112,6 +113,23 @@ Providers
     .. code:: fortran
 
         logical	:: do_only_1h1p	
+        logical	:: do_only_cas	
+        logical	:: do_ddci	
+
+
+    In the FCI case, all those are always false
+
+
+ 
+.. c:var:: do_only_cas
+
+
+    File : :file:`fci/class.irp.f`
+
+    .. code:: fortran
+
+        logical	:: do_only_1h1p	
+        logical	:: do_only_cas	
         logical	:: do_ddci	
 
 

docs/source/modules/hartree_fock.rst

@@ -86,8 +86,10 @@ Providers
        * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
+       * :c:data:`is_periodic`
        * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
+       * :c:data:`read_ao_two_e_integrals`
        * :c:data:`scf_density_matrix_ao_alpha`
        * :c:data:`scf_density_matrix_ao_beta`
 
@@ -130,8 +132,10 @@ Providers
        * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
+       * :c:data:`is_periodic`
        * :c:data:`n_pt_max_integrals`
        * :c:data:`nucl_coord`
+       * :c:data:`read_ao_two_e_integrals`
        * :c:data:`scf_density_matrix_ao_alpha`
        * :c:data:`scf_density_matrix_ao_beta`
 
@@ -339,12 +343,14 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`ao_num`
+       * :c:data:`ao_ortho_lowdin_coef`
        * :c:data:`ezfio_filename`
        * :c:data:`mo_coef`
        * :c:data:`mo_guess_type`
-       * :c:data:`mo_one_e_integrals`
-       * :c:data:`ao_ortho_lowdin_coef`
        * :c:data:`mo_label`
+       * :c:data:`mo_num`
+       * :c:data:`mo_one_e_integrals`
 
     Called by:
 
@@ -361,6 +367,7 @@ Subroutines / functions
        * :c:func:`ezfio_has_mo_basis_mo_coef`
        * :c:func:`huckel_guess`
        * :c:func:`mo_as_eigvectors_of_mo_matrix`
+       * :c:func:`restore_symmetry`
 
     Touches:
 
@@ -372,51 +379,3 @@ Subroutines / functions
        * :c:data:`mo_coef`
        * :c:data:`mo_label`
 
- 
-.. c:function:: run:
-
-
-    File : :file:`hartree_fock/scf.irp.f`
-
-    .. code:: fortran
-
-        subroutine run
-
-
-    Run SCF calculation
-
-    Needs:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`scf_energy`
-       * :c:data:`mo_label`
-
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`pt2`
-       * :c:func:`scf`
-
-    Calls:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`ezfio_set_hartree_fock_energy`
-       * :c:func:`roothaan_hall_scf`
-
-    Touches:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`fock_matrix_ao_alpha`
-       * :c:data:`fock_matrix_ao_alpha`
-       * :c:data:`mo_coef`
-       * :c:data:`level_shift`
-       * :c:data:`mo_coef`
-

docs/source/modules/iterations.rst

@@ -118,10 +118,10 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`extrapolated_energy`
-       * :c:data:`n_states`
        * :c:data:`n_det`
-       * :c:data:`pt2_iterations`
        * :c:data:`n_iter`
+       * :c:data:`n_states`
+       * :c:data:`pt2_iterations`
 
     Called by:
 
@@ -139,7 +139,7 @@ Subroutines / functions
 
     .. code:: fortran
 
-        subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_st,s2_)
+        subroutine print_summary(e_,pt2_data,pt2_data_err,n_det_,n_occ_pattern_,n_st,s2_)
 
 
     Print the extrapolated energy in the output
@@ -185,11 +185,11 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_iter`
        * :c:data:`energy_iterations`
+       * :c:data:`n_det_iterations`
+       * :c:data:`n_iter`
        * :c:data:`n_states`
        * :c:data:`pt2_iterations`
-       * :c:data:`n_det_iterations`
 
     Called by:
 

docs/source/modules/kohn_sham_rs.rst

@@ -461,8 +461,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`exchange_functional`
        * :c:data:`correlation_functional`
+       * :c:data:`exchange_functional`
 
     Called by:
 

docs/source/modules/mo_basis.rst

@@ -68,6 +68,49 @@ EZFIO parameters
 Providers 
 --------- 
  
+.. c:var:: mo_class
+
+
+    File : :file:`mo_basis/mo_class.irp.f`
+
+    .. code:: fortran
+
+        character*(32), allocatable	:: mo_class	(mo_num)
+
+
+    [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ezfio_filename`
+       * :c:data:`mo_num`
+       * :c:data:`mpi_master`
+       * :c:data:`output_wall_time_0`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`full_ijkl_bitmask`
+       * :c:data:`list_act`
+       * :c:data:`list_all_but_del_orb`
+       * :c:data:`list_core`
+       * :c:data:`list_del`
+       * :c:data:`list_inact`
+       * :c:data:`list_virt`
+       * :c:data:`mo_two_e_integrals_in_map`
+       * :c:data:`n_act_orb`
+       * :c:data:`n_all_but_del_orb`
+       * :c:data:`n_core_orb`
+       * :c:data:`n_del_orb`
+       * :c:data:`n_inact_orb`
+       * :c:data:`n_virt_orb`
+
+ 
 .. c:var:: mo_coef
 
 
@@ -100,11 +143,8 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`eigenvectors_fock_matrix_mo`
-       * :c:data:`fock_matrix_mo_alpha`
-       * :c:data:`fock_matrix_mo_beta`
-       * :c:data:`fps_spf_matrix_mo`
        * :c:data:`mo_coef_in_ao_ortho_basis`
+       * :c:data:`mo_coef_novirt`
        * :c:data:`mo_coef_transp`
        * :c:data:`mo_dipole_x`
        * :c:data:`mo_integrals_n_e`
@@ -113,32 +153,34 @@ Providers
        * :c:data:`mo_overlap`
        * :c:data:`mo_pseudo_integrals`
        * :c:data:`mo_spread_x`
-       * :c:data:`mo_two_e_int_erf_jj_from_ao`
        * :c:data:`mo_two_e_integral_jj_from_ao`
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`mo_two_e_integrals_in_map`
        * :c:data:`mo_two_e_integrals_vv_from_ao`
+       * :c:data:`one_e_dm_alpha_ao_for_dft`
+       * :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
        * :c:data:`one_e_dm_ao_alpha`
+       * :c:data:`one_e_dm_mo_alpha_for_dft`
+       * :c:data:`one_e_dm_mo_beta_for_dft`
        * :c:data:`one_e_spin_density_ao`
        * :c:data:`psi_det`
        * :c:data:`s_mo_coef`
-       * :c:data:`scf_density_matrix_ao_alpha`
-       * :c:data:`scf_density_matrix_ao_beta`
 
  
-.. c:var:: mo_coef_begin_iteration
+.. c:var:: mo_coef_imag
 
 
-    File : :file:`mo_basis/track_orb.irp.f`
+    File : :file:`mo_basis/mos.irp.f`
 
     .. code:: fortran
 
-        double precision, allocatable	:: mo_coef_begin_iteration	(ao_num,mo_num)
+        double precision, allocatable	:: mo_coef_imag	(ao_num,mo_num)
 
 
-    Void provider to store the coefficients of the |MO| basis at the beginning of the SCF iteration
+    Molecular orbital coefficients on |AO| basis set
     
-    Usefull to track some orbitals
+    mo_coef_imag(i,j) = coefficient of the i-th |AO| on the jth |MO|
+    
+    mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
 
     Needs:
 
@@ -146,7 +188,9 @@ Providers
        :columns: 3
 
        * :c:data:`ao_num`
+       * :c:data:`ezfio_filename`
        * :c:data:`mo_num`
+       * :c:data:`mpi_master`
 
 
  
@@ -202,9 +246,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_int_erf_jj_from_ao`
        * :c:data:`mo_two_e_integral_jj_from_ao`
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`mo_two_e_integrals_in_map`
        * :c:data:`mo_two_e_integrals_vv_from_ao`
 
@@ -269,33 +311,31 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_ortho_canonical_nucl_elec_integrals`
+       * :c:data:`banned_excitation`
-       * :c:data:`ao_ortho_lowdin_nucl_elec_integrals`
        * :c:data:`big_array_coulomb_integrals`
        * :c:data:`core_fock_operator`
-       * :c:data:`core_fock_operator_erf`
        * :c:data:`data_one_e_dm_alpha_mo`
        * :c:data:`data_one_e_dm_beta_mo`
-       * :c:data:`eigenvectors_fock_matrix_mo`
-       * :c:data:`fock_matrix_ao`
-       * :c:data:`fock_matrix_mo`
-       * :c:data:`fock_matrix_mo_alpha`
-       * :c:data:`fock_matrix_mo_beta`
        * :c:data:`fock_operator_closed_shell_ref_bitmask`
        * :c:data:`fock_wee_closed_shell`
-       * :c:data:`fps_spf_matrix_mo`
        * :c:data:`full_ijkl_bitmask`
-       * :c:data:`int_erf_3_index`
+       * :c:data:`list_act`
+       * :c:data:`list_all_but_del_orb`
+       * :c:data:`list_core`
+       * :c:data:`list_core_inact`
+       * :c:data:`list_core_inact_act`
+       * :c:data:`list_del`
        * :c:data:`list_inact`
+       * :c:data:`list_inact_act`
+       * :c:data:`list_virt`
        * :c:data:`mo_class`
        * :c:data:`mo_coef`
        * :c:data:`mo_coef_begin_iteration`
+       * :c:data:`mo_coef_imag`
        * :c:data:`mo_coef_in_ao_ortho_basis`
        * :c:data:`mo_coef_transp`
        * :c:data:`mo_dipole_x`
        * :c:data:`mo_integrals_cache_min`
-       * :c:data:`mo_integrals_erf_cache_min`
-       * :c:data:`mo_integrals_erf_map`
        * :c:data:`mo_integrals_map`
        * :c:data:`mo_integrals_n_e`
        * :c:data:`mo_integrals_n_e_per_atom`
@@ -305,21 +345,34 @@ Providers
        * :c:data:`mo_overlap`
        * :c:data:`mo_pseudo_integrals`
        * :c:data:`mo_spread_x`
-       * :c:data:`mo_two_e_int_erf_jj`
-       * :c:data:`mo_two_e_int_erf_jj_from_ao`
        * :c:data:`mo_two_e_integral_jj_from_ao`
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`mo_two_e_integrals_in_map`
        * :c:data:`mo_two_e_integrals_jj`
        * :c:data:`mo_two_e_integrals_vv_from_ao`
+       * :c:data:`n_act_orb`
+       * :c:data:`n_all_but_del_orb`
        * :c:data:`n_core_orb`
+       * :c:data:`n_del_orb`
+       * :c:data:`n_inact_orb`
        * :c:data:`n_int`
+       * :c:data:`n_virt_orb`
+       * :c:data:`one_body_dm_mo_alpha_one_det`
+       * :c:data:`one_e_dm_alpha_ao_for_dft`
+       * :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
        * :c:data:`one_e_dm_ao_alpha`
+       * :c:data:`one_e_dm_average_alpha_mo_for_dft`
+       * :c:data:`one_e_dm_average_beta_mo_for_dft`
+       * :c:data:`one_e_dm_average_mo_for_dft`
        * :c:data:`one_e_dm_dagger_mo_spin_index`
        * :c:data:`one_e_dm_mo`
        * :c:data:`one_e_dm_mo_alpha`
        * :c:data:`one_e_dm_mo_alpha_average`
+       * :c:data:`one_e_dm_mo_alpha_for_dft`
+       * :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
+       * :c:data:`one_e_dm_mo_beta_for_dft`
+       * :c:data:`one_e_dm_mo_beta_for_dft_no_core`
        * :c:data:`one_e_dm_mo_diff`
+       * :c:data:`one_e_dm_mo_for_dft`
        * :c:data:`one_e_dm_mo_spin_index`
        * :c:data:`one_e_spin_density_ao`
        * :c:data:`one_e_spin_density_mo`
@@ -408,23 +461,23 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
+       * :c:data:`mo_num`
 
     Called by:
 
     .. hlist::
        :columns: 3
 
-       * :c:data:`fock_matrix_mo_alpha`
+       * :c:func:`four_idx_novvvv`
-       * :c:data:`fock_matrix_mo_beta`
-       * :c:data:`fps_spf_matrix_mo`
        * :c:data:`mo_dipole_x`
        * :c:data:`mo_integrals_n_e`
        * :c:data:`mo_integrals_n_e_per_atom`
        * :c:data:`mo_kinetic_integrals`
        * :c:data:`mo_pseudo_integrals`
        * :c:data:`mo_spread_x`
+       * :c:data:`one_e_dm_mo_alpha_for_dft`
+       * :c:data:`one_e_dm_mo_beta_for_dft`
 
     Calls:
 
@@ -432,6 +485,7 @@ Subroutines / functions
        :columns: 3
 
        * :c:func:`dgemm`
+       * :c:func:`restore_symmetry`
 
  
 .. c:function:: give_all_mos_and_grad_and_lapl_at_r:
@@ -451,8 +505,8 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
+       * :c:data:`mo_num`
 
     Calls:
 
@@ -479,8 +533,8 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
+       * :c:data:`mo_num`
 
     Calls:
 
@@ -507,8 +561,8 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef_transp`
+       * :c:data:`mo_num`
 
     Calls:
 
@@ -519,36 +573,6 @@ Subroutines / functions
        * :c:func:`give_all_aos_at_r`
 
  
-.. c:function:: initialize_mo_coef_begin_iteration:
-
-
-    File : :file:`mo_basis/track_orb.irp.f`
-
-    .. code:: fortran
-
-        subroutine initialize_mo_coef_begin_iteration
-
-
-    
-    Initialize :c:data:`mo_coef_begin_iteration` to the current :c:data:`mo_coef`
-
-    Needs:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`mo_coef_begin_iteration`
-       * :c:data:`mo_coef`
-
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`damping_scf`
-       * :c:func:`roothaan_hall_scf`
-
- 
 .. c:function:: mix_mo_jk:
 
 
@@ -593,20 +617,10 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_label`
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
-
+       * :c:data:`mo_label`
-    Called by:
+       * :c:data:`mo_num`
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`create_guess`
-       * :c:func:`damping_scf`
-       * :c:func:`hcore_guess`
-       * :c:func:`roothaan_hall_scf`
 
     Calls:
 
@@ -634,10 +648,10 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_label`
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
+       * :c:data:`mo_label`
+       * :c:data:`mo_num`
 
     Calls:
 
@@ -665,10 +679,10 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_label`
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
+       * :c:data:`mo_label`
+       * :c:data:`mo_num`
 
     Called by:
 
@@ -687,45 +701,36 @@ Subroutines / functions
        * :c:func:`write_time`
 
  
-.. c:function:: reorder_core_orb:
+.. c:function:: mo_coef_new_as_svd_vectors_of_mo_matrix_eig:
 
 
-    File : :file:`mo_basis/track_orb.irp.f`
+    File : :file:`mo_basis/utils.irp.f`
 
     .. code:: fortran
 
-        subroutine reorder_core_orb
+        subroutine mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
 
 
-    routines that takes the current :c:data:`mo_coef` and reorder the core orbitals (see :c:data:`list_core` and :c:data:`n_core_orb`) according to the overlap with :c:data:`mo_coef_begin_iteration`
+    You enter with matrix in the MO basis defined with the mo_coef_before.
+    
+    You SVD the matrix and set the eigenvectors as mo_coef_new ordered by increasing singular values
 
     Needs:
 
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_num`
-       * :c:data:`mo_coef_begin_iteration`
-       * :c:data:`mo_coef`
-       * :c:data:`ao_overlap`
-       * :c:data:`n_core_orb`
        * :c:data:`ao_num`
-       * :c:data:`list_inact`
+       * :c:data:`mo_num`
-
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`damping_scf`
-       * :c:func:`roothaan_hall_scf`
 
     Calls:
 
     .. hlist::
        :columns: 3
 
-       * :c:func:`dsort`
+       * :c:func:`dgemm`
+       * :c:func:`svd`
+       * :c:func:`write_time`
 
  
 .. c:function:: save_mos:
@@ -744,28 +749,21 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_occ`
        * :c:data:`ao_md5`
-       * :c:data:`ezfio_filename`
-       * :c:data:`mo_num`
-       * :c:data:`mo_coef`
        * :c:data:`ao_num`
+       * :c:data:`ezfio_filename`
+       * :c:data:`mo_class`
+       * :c:data:`mo_coef`
        * :c:data:`mo_label`
+       * :c:data:`mo_num`
+       * :c:data:`mo_occ`
 
     Called by:
 
     .. hlist::
        :columns: 3
 
-       * :c:func:`damping_scf`
-       * :c:func:`hcore_guess`
-       * :c:func:`huckel_guess`
-       * :c:func:`roothaan_hall_scf`
-       * :c:func:`rotate_mos`
        * :c:func:`save_natural_mos`
-       * :c:func:`save_ortho_mos`
-       * :c:func:`sort_by_fock_energies`
-       * :c:func:`swap_mos`
 
     Calls:
 
@@ -773,6 +771,7 @@ Subroutines / functions
        :columns: 3
 
        * :c:func:`ezfio_set_mo_basis_ao_md5`
+       * :c:func:`ezfio_set_mo_basis_mo_class`
        * :c:func:`ezfio_set_mo_basis_mo_coef`
        * :c:func:`ezfio_set_mo_basis_mo_label`
        * :c:func:`ezfio_set_mo_basis_mo_num`
@@ -780,6 +779,36 @@ Subroutines / functions
        * :c:func:`system`
 
  
+.. c:function:: save_mos_no_occ:
+
+
+    File : :file:`mo_basis/utils.irp.f`
+
+    .. code:: fortran
+
+        subroutine save_mos_no_occ
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+       * :c:data:`ezfio_filename`
+       * :c:data:`mo_coef`
+       * :c:data:`mo_num`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`ezfio_set_mo_basis_mo_coef`
+       * :c:func:`system`
+
+ 
 .. c:function:: save_mos_truncated:
 
 
@@ -796,12 +825,13 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_occ`
        * :c:data:`ao_md5`
-       * :c:data:`ezfio_filename`
-       * :c:data:`mo_coef`
        * :c:data:`ao_num`
+       * :c:data:`ezfio_filename`
+       * :c:data:`mo_class`
+       * :c:data:`mo_coef`
        * :c:data:`mo_label`
+       * :c:data:`mo_occ`
 
     Calls:
 
@@ -809,6 +839,7 @@ Subroutines / functions
        :columns: 3
 
        * :c:func:`ezfio_set_mo_basis_ao_md5`
+       * :c:func:`ezfio_set_mo_basis_mo_class`
        * :c:func:`ezfio_set_mo_basis_mo_coef`
        * :c:func:`ezfio_set_mo_basis_mo_label`
        * :c:func:`ezfio_set_mo_basis_mo_num`

docs/source/modules/mo_one_e_ints.rst

@@ -176,7 +176,7 @@ Providers
        * :c:data:`ao_num`
        * :c:data:`mo_coef`
        * :c:data:`mo_num`
-       * :c:data:`read_mo_integrals_e_n`
+       * :c:data:`read_mo_integrals_n_e`
 
     Needed by:
 
@@ -264,11 +264,9 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`do_pseudo`
        * :c:data:`mo_integrals_n_e`
        * :c:data:`mo_kinetic_integrals`
        * :c:data:`mo_num`
-       * :c:data:`mo_pseudo_integrals`
        * :c:data:`read_mo_one_e_integrals`
 
     Needed by:
@@ -277,7 +275,6 @@ Providers
        :columns: 3
 
        * :c:data:`core_energy`
-       * :c:data:`core_energy_erf`
        * :c:data:`fock_operator_closed_shell_ref_bitmask`
        * :c:data:`psi_energy_h_core`
        * :c:data:`ref_bitmask_energy`
@@ -331,12 +328,6 @@ Providers
        * :c:data:`mo_num`
        * :c:data:`read_mo_integrals_pseudo`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`mo_one_e_integrals`
 
  
 .. c:var:: mo_spread_x
@@ -445,12 +436,6 @@ Providers
        * :c:data:`mo_coef`
        * :c:data:`mo_num`
 
-    Needed by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`fock_matrix_ao`
 
  
  
@@ -477,15 +462,8 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_num`
-       * :c:data:`s_mo_coef`
        * :c:data:`mo_num`
-
+       * :c:data:`s_mo_coef`
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`fock_matrix_ao`
 
     Calls:
 
@@ -513,8 +491,16 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`ao_num`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
+       * :c:data:`mo_num`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`one_e_dm_alpha_ao_for_dft`
+       * :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
 
     Calls:
 
@@ -540,26 +526,27 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_label`
        * :c:data:`ao_num`
-       * :c:data:`mo_overlap`
+       * :c:data:`lin_dep_cutoff`
-       * :c:data:`mo_num`
        * :c:data:`mo_coef`
+       * :c:data:`mo_num`
+       * :c:data:`mo_overlap`
 
     Called by:
 
     .. hlist::
        :columns: 3
 
-       * :c:func:`save_ortho_mos`
+       * :c:func:`save_natural_mos`
-       * :c:func:`scf`
 
     Calls:
 
     .. hlist::
        :columns: 3
 
+       * :c:func:`nullify_small_elements`
        * :c:func:`ortho_lowdin`
+       * :c:func:`restore_symmetry`
 
     Touches:
 
@@ -567,5 +554,4 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_coef`
-       * :c:data:`mo_label`
 

docs/source/modules/mo_two_e_erf_ints.rst

@@ -57,7 +57,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`list_inact`
+       * :c:data:`list_core`
        * :c:data:`mo_one_e_integrals`
        * :c:data:`mo_two_e_int_erf_jj`
        * :c:data:`n_core_orb`
@@ -82,12 +82,14 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`list_inact`
+       * :c:data:`list_act`
+       * :c:data:`list_core`
        * :c:data:`mo_integrals_erf_cache`
        * :c:data:`mo_integrals_erf_cache_min`
        * :c:data:`mo_integrals_erf_map`
        * :c:data:`mo_num`
        * :c:data:`mo_two_e_integrals_erf_in_map`
+       * :c:data:`n_act_orb`
        * :c:data:`n_core_orb`
 
 
@@ -403,7 +405,6 @@ Providers
        * :c:data:`ao_integrals_erf_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`do_direct_integrals`
@@ -472,7 +473,6 @@ Providers
        * :c:data:`ao_integrals_erf_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`do_direct_integrals`
@@ -506,7 +506,6 @@ Providers
        * :c:data:`ao_integrals_erf_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
        * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`do_direct_integrals`
@@ -578,14 +577,14 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_coef`
-       * :c:data:`mo_integrals_threshold`
-       * :c:data:`mo_coef_transp`
        * :c:data:`ao_num`
-       * :c:data:`n_int`
-       * :c:data:`mo_num`
        * :c:data:`ao_two_e_integrals_in_map`
+       * :c:data:`mo_coef`
+       * :c:data:`mo_coef_transp`
        * :c:data:`mo_integrals_erf_map`
+       * :c:data:`mo_integrals_threshold`
+       * :c:data:`mo_num`
+       * :c:data:`n_int`
 
     Called by:
 
@@ -796,8 +795,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`mo_integrals_erf_map`
+       * :c:data:`mo_two_e_integrals_erf_in_map`
 
     Calls:
 
@@ -830,8 +829,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`mo_integrals_erf_map`
+       * :c:data:`mo_two_e_integrals_erf_in_map`
 
     Calls:
 
@@ -925,11 +924,11 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_integrals_erf_in_map`
-       * :c:data:`mo_two_e_int_erf_jj`
-       * :c:data:`mo_two_e_int_erf_jj`
        * :c:data:`mo_integrals_erf_map`
        * :c:data:`mo_two_e_int_erf_jj`
+       * :c:data:`mo_two_e_int_erf_jj`
+       * :c:data:`mo_two_e_int_erf_jj`
+       * :c:data:`mo_two_e_integrals_erf_in_map`
 
  
 .. c:function:: save_erf_two_e_integrals_mo:
@@ -948,9 +947,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`ezfio_filename`
        * :c:data:`mo_integrals_erf_map`
+       * :c:data:`mo_two_e_integrals_erf_in_map`
 
     Called by:
 
@@ -985,9 +984,9 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_integrals_erf_in_map`
        * :c:data:`ezfio_filename`
        * :c:data:`mo_integrals_erf_map`
+       * :c:data:`mo_two_e_integrals_erf_in_map`
 
     Calls:
 

docs/source/modules/mo_two_e_ints.rst

@@ -43,28 +43,40 @@ EZFIO parameters
  
     Default: 1.e-15
  
-.. option:: no_vvvv_integrals
- 
-    If `True`, computes all integrals except for the integrals having 4 virtual indices
- 
-    Default: False
- 
-.. option:: no_ivvv_integrals
- 
-    Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual indices and 1 belonging to the core inactive active orbitals
- 
-    Default: False
- 
-.. option:: no_vvv_integrals
- 
-    Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
- 
-    Default: False
- 
  
 Providers 
 --------- 
  
+.. c:var:: banned_excitation
+
+
+    File : :file:`mo_two_e_ints/map_integrals.irp.f`
+
+    .. code:: fortran
+
+        logical, allocatable	:: banned_excitation	(mo_num,mo_num)
+
+
+    If true, the excitation is banned in the selection. Useful with local MOs.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`mo_integrals_map`
+       * :c:data:`mo_num`
+
+    Needed by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`big_array_coulomb_integrals`
+       * :c:data:`core_fock_operator`
+       * :c:data:`mo_two_e_integrals_jj`
+
+ 
 .. c:var:: big_array_coulomb_integrals
 
 
@@ -85,6 +97,7 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`banned_excitation`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
        * :c:data:`mo_integrals_map`
@@ -96,7 +109,6 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`coef_hf_selector`
        * :c:data:`h_matrix_all_dets`
        * :c:data:`h_matrix_cas`
 
@@ -121,6 +133,7 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`banned_excitation`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
        * :c:data:`mo_integrals_map`
@@ -132,7 +145,6 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`coef_hf_selector`
        * :c:data:`h_matrix_all_dets`
        * :c:data:`h_matrix_cas`
 
@@ -154,7 +166,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`list_inact`
+       * :c:data:`list_core`
        * :c:data:`mo_one_e_integrals`
        * :c:data:`mo_two_e_integrals_jj`
        * :c:data:`n_core_orb`
@@ -179,12 +191,15 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`list_inact`
+       * :c:data:`banned_excitation`
+       * :c:data:`list_act`
+       * :c:data:`list_core`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
        * :c:data:`mo_integrals_map`
        * :c:data:`mo_num`
        * :c:data:`mo_two_e_integrals_in_map`
+       * :c:data:`n_act_orb`
        * :c:data:`n_core_orb`
 
 
@@ -226,6 +241,30 @@ Providers
        * :c:func:`map_update`
 
  
+.. c:var:: mo_coef_novirt
+
+
+    File : :file:`mo_two_e_ints/four_idx_novvvv.irp.f`
+
+    .. code:: fortran
+
+        double precision, allocatable	:: mo_coef_novirt	(ao_num,n_core_inact_act_orb)
+
+
+    MO coefficients without virtual MOs
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+       * :c:data:`list_core_inact_act`
+       * :c:data:`mo_coef`
+       * :c:data:`n_core_inact_act_orb`
+
+
+ 
 .. c:var:: mo_integrals_cache
 
 
@@ -417,8 +456,8 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`banned_excitation`
        * :c:data:`big_array_coulomb_integrals`
-       * :c:data:`coef_hf_selector`
        * :c:data:`core_fock_operator`
        * :c:data:`fock_operator_closed_shell_ref_bitmask`
        * :c:data:`fock_wee_closed_shell`
@@ -453,8 +492,6 @@ Providers
        * :c:data:`ao_integrals_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
        * :c:data:`mo_coef`
@@ -480,12 +517,12 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`ao_integrals_map`
        * :c:data:`ao_num`
        * :c:data:`ao_two_e_integrals_in_map`
-       * :c:data:`core_inact_act_bitmask_4`
        * :c:data:`ezfio_filename`
        * :c:data:`full_ijkl_bitmask_4`
-       * :c:data:`list_inact`
+       * :c:data:`list_core_inact_act`
        * :c:data:`mo_class`
        * :c:data:`mo_coef`
        * :c:data:`mo_coef_transp`
@@ -493,9 +530,8 @@ Providers
        * :c:data:`mo_integrals_threshold`
        * :c:data:`mo_num`
        * :c:data:`mpi_master`
+       * :c:data:`n_core_inact_act_orb`
        * :c:data:`n_int`
-       * :c:data:`no_ivvv_integrals`
-       * :c:data:`no_vvv_integrals`
        * :c:data:`no_vvvv_integrals`
        * :c:data:`read_mo_two_e_integrals`
 
@@ -504,9 +540,12 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`act_2_rdm_aa_mo`
+       * :c:data:`act_2_rdm_ab_mo`
+       * :c:data:`act_2_rdm_bb_mo`
+       * :c:data:`act_2_rdm_spin_trace_mo`
        * :c:data:`big_array_coulomb_integrals`
        * :c:data:`ci_electronic_energy`
-       * :c:data:`coef_hf_selector`
        * :c:data:`core_fock_operator`
        * :c:data:`fock_operator_closed_shell_ref_bitmask`
        * :c:data:`fock_wee_closed_shell`
@@ -537,6 +576,7 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`banned_excitation`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
        * :c:data:`mo_integrals_map`
@@ -573,6 +613,7 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`banned_excitation`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
        * :c:data:`mo_integrals_map`
@@ -612,8 +653,6 @@ Providers
        * :c:data:`ao_integrals_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
        * :c:data:`mo_coef`
@@ -643,6 +682,7 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:data:`banned_excitation`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
        * :c:data:`mo_integrals_map`
@@ -682,8 +722,6 @@ Providers
        * :c:data:`ao_integrals_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
        * :c:data:`mo_coef`
@@ -717,15 +755,13 @@ Providers
        * :c:data:`ao_integrals_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
-       * :c:data:`list_inact`
+       * :c:data:`list_virt`
        * :c:data:`mo_coef`
        * :c:data:`mo_coef_transp`
        * :c:data:`mo_num`
-       * :c:data:`n_core_orb`
+       * :c:data:`n_virt_orb`
 
 
  
@@ -754,15 +790,13 @@ Providers
        * :c:data:`ao_integrals_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
-       * :c:data:`list_inact`
+       * :c:data:`list_virt`
        * :c:data:`mo_coef`
        * :c:data:`mo_coef_transp`
        * :c:data:`mo_num`
-       * :c:data:`n_core_orb`
+       * :c:data:`n_virt_orb`
 
 
  
@@ -791,15 +825,13 @@ Providers
        * :c:data:`ao_integrals_map`
        * :c:data:`ao_integrals_threshold`
        * :c:data:`ao_num`
-       * :c:data:`ao_overlap_abs`
-       * :c:data:`ao_two_e_integral_schwartz`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`do_direct_integrals`
-       * :c:data:`list_inact`
+       * :c:data:`list_virt`
        * :c:data:`mo_coef`
        * :c:data:`mo_coef_transp`
        * :c:data:`mo_num`
-       * :c:data:`n_core_orb`
+       * :c:data:`n_virt_orb`
 
 
  
@@ -824,13 +856,13 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_coef`
-       * :c:data:`mo_integrals_threshold`
-       * :c:data:`mo_coef_transp`
        * :c:data:`ao_num`
-       * :c:data:`mo_integrals_map`
-       * :c:data:`mo_num`
        * :c:data:`ao_two_e_integrals_in_map`
+       * :c:data:`mo_coef`
+       * :c:data:`mo_coef_transp`
+       * :c:data:`mo_integrals_map`
+       * :c:data:`mo_integrals_threshold`
+       * :c:data:`mo_num`
        * :c:data:`n_int`
 
     Called by:
@@ -838,6 +870,7 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:func:`four_idx_novvvv2`
        * :c:data:`mo_two_e_integrals_in_map`
 
     Calls:
@@ -846,7 +879,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:func:`bitstring_to_list`
-       * :c:func:`bitstring_to_str`
        * :c:func:`cpu_time`
        * :c:func:`get_ao_two_e_integrals`
        * :c:func:`insert_into_mo_integrals_map`
@@ -872,22 +904,15 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_coef`
-       * :c:data:`mo_integrals_threshold`
-       * :c:data:`mo_coef_transp`
        * :c:data:`ao_num`
-       * :c:data:`mo_integrals_map`
-       * :c:data:`mo_num`
        * :c:data:`ao_two_e_integrals_in_map`
+       * :c:data:`mo_coef`
+       * :c:data:`mo_coef_transp`
+       * :c:data:`mo_integrals_map`
+       * :c:data:`mo_integrals_threshold`
+       * :c:data:`mo_num`
        * :c:data:`n_int`
 
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`mo_two_e_integrals_in_map`
-
     Calls:
 
     .. hlist::
@@ -919,29 +944,21 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_coef`
-       * :c:data:`mo_integrals_threshold`
-       * :c:data:`mo_coef_transp`
        * :c:data:`ao_num`
-       * :c:data:`mo_integrals_map`
-       * :c:data:`mo_num`
        * :c:data:`ao_two_e_integrals_in_map`
+       * :c:data:`mo_coef`
+       * :c:data:`mo_coef_transp`
+       * :c:data:`mo_integrals_map`
+       * :c:data:`mo_integrals_threshold`
+       * :c:data:`mo_num`
        * :c:data:`n_int`
 
-    Called by:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`mo_two_e_integrals_in_map`
-
     Calls:
 
     .. hlist::
        :columns: 3
 
        * :c:func:`bitstring_to_list`
-       * :c:func:`bitstring_to_str`
        * :c:func:`cpu_time`
        * :c:func:`get_ao_two_e_integrals`
        * :c:func:`insert_into_mo_integrals_map`
@@ -950,6 +967,44 @@ Subroutines / functions
        * :c:func:`wall_time`
 
  
+.. c:function:: ao_to_mo_novirt:
+
+
+    File : :file:`mo_two_e_ints/four_idx_novvvv.irp.f`
+
+    .. code:: fortran
+
+        subroutine ao_to_mo_novirt(A_ao,LDA_ao,A_mo,LDA_mo)
+
+
+    Transform A from the |AO| basis to the |MO| basis excluding virtuals
+    
+    $C^\dagger.A_{ao}.C$
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_num`
+       * :c:data:`mo_coef_novirt`
+       * :c:data:`n_core_inact_act_orb`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`four_idx_novvvv`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`dgemm`
+
+ 
 .. c:function:: clear_mo_map:
 
 
@@ -1005,6 +1060,81 @@ Subroutines / functions
        * :c:func:`ezfio_set_work_empty`
 
  
+.. c:function:: four_idx_novvvv:
+
+
+    File : :file:`mo_two_e_ints/four_idx_novvvv.irp.f`
+
+    .. code:: fortran
+
+        subroutine four_idx_novvvv
+
+
+    Retransform MO integrals for next CAS-SCF step
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`ao_integrals_map`
+       * :c:data:`ao_num`
+       * :c:data:`list_core_inact_act`
+       * :c:data:`mo_integrals_map`
+       * :c:data:`mo_integrals_threshold`
+       * :c:data:`mo_num`
+       * :c:data:`n_core_inact_act_orb`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`mo_two_e_integrals_in_map`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`ao_to_mo`
+       * :c:func:`ao_to_mo_novirt`
+       * :c:func:`map_append`
+       * :c:func:`map_shrink`
+       * :c:func:`map_sort`
+       * :c:func:`map_unique`
+       * :c:func:`two_e_integrals_index`
+
+ 
+.. c:function:: four_idx_novvvv2:
+
+
+    File : :file:`mo_two_e_ints/four_idx_novvvv.irp.f`
+
+    .. code:: fortran
+
+        subroutine four_idx_novvvv2
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`core_inact_act_bitmask_4`
+       * :c:data:`full_ijkl_bitmask_4`
+       * :c:data:`n_int`
+       * :c:data:`virt_bitmask`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`add_integrals_to_map`
+
+ 
 .. c:function:: get_mo_map_size:
 
 
@@ -1043,17 +1173,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_integrals_in_map`
+       * :c:data:`banned_excitation`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
+       * :c:data:`mo_two_e_integrals_in_map`
 
     Called by:
 
     .. hlist::
        :columns: 3
 
-       * :c:func:`get_d0`
+       * :c:func:`get_mo_two_e_integrals_i1j1`
-       * :c:func:`get_d1`
+       * :c:func:`get_mo_two_e_integrals_ij`
 
     Calls:
 
@@ -1092,14 +1223,6 @@ Subroutines / functions
        * :c:data:`fock_operator_closed_shell_ref_bitmask`
        * :c:data:`fock_wee_closed_shell`
 
-    Calls:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`map_get_many`
-       * :c:func:`two_e_integrals_index`
-
  
 .. c:function:: get_mo_two_e_integrals_exch_ii:
 
@@ -1130,14 +1253,6 @@ Subroutines / functions
        * :c:data:`fock_operator_closed_shell_ref_bitmask`
        * :c:data:`fock_wee_closed_shell`
 
-    Calls:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:func:`map_get_many`
-       * :c:func:`two_e_integrals_index`
-
  
 .. c:function:: get_mo_two_e_integrals_i1j1:
 
@@ -1159,18 +1274,13 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_two_e_integrals_in_map`
-       * :c:data:`mo_integrals_map`
 
     Calls:
 
     .. hlist::
        :columns: 3
 
-       * :c:func:`i2radix_sort`
+       * :c:func:`get_mo_two_e_integrals`
-       * :c:func:`i8radix_sort`
-       * :c:func:`iradix_sort`
-       * :c:func:`map_get_many`
-       * :c:func:`two_e_integrals_index`
 
  
 .. c:function:: get_mo_two_e_integrals_ij:
@@ -1187,24 +1297,12 @@ Subroutines / functions
     i(1)j(2) 1/r12 k(1)l(2)
     i, j for k,l fixed.
 
-    Needs:
-
-    .. hlist::
-       :columns: 3
-
-       * :c:data:`mo_two_e_integrals_in_map`
-       * :c:data:`mo_integrals_map`
-
     Calls:
 
     .. hlist::
        :columns: 3
 
-       * :c:func:`i2radix_sort`
+       * :c:func:`get_mo_two_e_integrals`
-       * :c:func:`i8radix_sort`
-       * :c:func:`iradix_sort`
-       * :c:func:`map_get_many`
-       * :c:func:`two_e_integrals_index`
 
  
 .. c:function:: get_two_e_integral:
@@ -1224,9 +1322,10 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_two_e_integrals_in_map`
+       * :c:data:`banned_excitation`
        * :c:data:`mo_integrals_cache`
        * :c:data:`mo_integrals_cache_min`
+       * :c:data:`mo_two_e_integrals_in_map`
 
     Calls:
 
@@ -1306,7 +1405,6 @@ Subroutines / functions
        :columns: 3
 
        * :c:func:`add_integrals_to_map`
-       * :c:func:`add_integrals_to_map_erf`
        * :c:func:`add_integrals_to_map_no_exit_34`
        * :c:func:`add_integrals_to_map_three_indices`
 

docs/source/modules/nuclei.rst

@@ -38,7 +38,7 @@ EZFIO parameters
     Nuclear coordinates in the format (:, {x,y,z})
  
  
-.. option:: disk_access_nuclear_repulsion
+.. option:: io_nuclear_repulsion
  
     Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
  
@@ -255,10 +255,7 @@ Providers
        * :c:data:`ao_pseudo_integrals_local`
        * :c:data:`ao_pseudo_integrals_non_local`
        * :c:data:`ao_spread_x`
-       * :c:data:`ao_two_e_integral_alpha`
-       * :c:data:`ao_two_e_integral_erf_schwartz`
        * :c:data:`ao_two_e_integral_schwartz`
-       * :c:data:`ao_two_e_integrals_erf_in_map`
        * :c:data:`ao_two_e_integrals_in_map`
        * :c:data:`center_of_mass`
        * :c:data:`inertia_tensor`
@@ -498,7 +495,7 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`disk_access_nuclear_repulsion`
+       * :c:data:`io_nuclear_repulsion`
        * :c:data:`mpi_master`
        * :c:data:`nucl_charge`
        * :c:data:`nucl_coord`
@@ -512,11 +509,7 @@ Providers
 
        * :c:data:`ci_energy`
        * :c:data:`core_energy`
-       * :c:data:`core_energy_erf`
-       * :c:data:`hf_energy`
        * :c:data:`psi_energy_with_nucl_rep`
-       * :c:data:`pt2_e0_denominator`
-       * :c:data:`scf_energy`
 
  
 .. c:var:: slater_bragg_radii

docs/source/modules/perturbation.rst

@@ -218,10 +218,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`selection_criterion`
+       * :c:data:`elec_alpha_num`
+       * :c:data:`elec_beta_num`
        * :c:data:`h_apply_buffer_allocated`
        * :c:data:`n_det`
        * :c:data:`n_int`
+       * :c:data:`selection_criterion`
 
     Calls:
 
@@ -252,11 +254,12 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_num`
-       * :c:data:`psi_selectors`
        * :c:data:`n_det`
-       * :c:data:`n_det_selectors`
        * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
        * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -287,11 +290,12 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_num`
-       * :c:data:`psi_selectors`
        * :c:data:`n_det`
-       * :c:data:`n_det_selectors`
        * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
        * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -322,11 +326,12 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_num`
-       * :c:data:`psi_selectors`
        * :c:data:`n_det`
-       * :c:data:`n_det_selectors`
        * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
        * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -357,11 +362,12 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_num`
-       * :c:data:`psi_selectors`
        * :c:data:`n_det`
-       * :c:data:`n_det_selectors`
        * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
        * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -392,11 +398,12 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_num`
-       * :c:data:`psi_selectors`
        * :c:data:`n_det`
-       * :c:data:`n_det_selectors`
        * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
        * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -427,11 +434,12 @@ Subroutines / functions
        :columns: 3
 
        * :c:data:`mo_num`
-       * :c:data:`psi_selectors`
        * :c:data:`n_det`
-       * :c:data:`n_det_selectors`
        * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
        * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -461,11 +469,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_det_selectors`
-       * :c:data:`n_det_generators`
-       * :c:data:`psi_selectors`
-       * :c:data:`psi_det_generators`
        * :c:data:`mo_num`
+       * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
+       * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -497,11 +506,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_det_selectors`
-       * :c:data:`n_det_generators`
-       * :c:data:`psi_selectors`
-       * :c:data:`psi_det_generators`
        * :c:data:`mo_num`
+       * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
+       * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -533,11 +543,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_det_selectors`
-       * :c:data:`n_det_generators`
-       * :c:data:`psi_selectors`
-       * :c:data:`psi_det_generators`
        * :c:data:`mo_num`
+       * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
+       * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -569,11 +580,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_det_selectors`
-       * :c:data:`n_det_generators`
-       * :c:data:`psi_selectors`
-       * :c:data:`psi_det_generators`
        * :c:data:`mo_num`
+       * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
+       * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -605,11 +617,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_det_selectors`
-       * :c:data:`n_det_generators`
-       * :c:data:`psi_selectors`
-       * :c:data:`psi_det_generators`
        * :c:data:`mo_num`
+       * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
+       * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -641,11 +654,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_det_selectors`
-       * :c:data:`n_det_generators`
-       * :c:data:`psi_selectors`
-       * :c:data:`psi_det_generators`
        * :c:data:`mo_num`
+       * :c:data:`n_det_generators`
+       * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
+       * :c:data:`psi_det_generators`
+       * :c:data:`psi_selectors`
 
     Calls:
 
@@ -676,11 +690,11 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`mo_num`
        * :c:data:`n_det_selectors`
-       * :c:data:`selection_criterion`
        * :c:data:`psi_selectors`
        * :c:data:`psi_selectors_size`
-       * :c:data:`mo_num`
+       * :c:data:`selection_criterion`
 
     Called by:
 
@@ -721,11 +735,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`mo_num`
        * :c:data:`n_det_selectors`
-       * :c:data:`selection_criterion`
+       * :c:data:`n_int`
        * :c:data:`psi_selectors`
        * :c:data:`psi_selectors_size`
-       * :c:data:`mo_num`
+       * :c:data:`selection_criterion`
 
     Called by:
 
@@ -766,10 +781,11 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`mo_num`
        * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
        * :c:data:`psi_selectors`
        * :c:data:`psi_selectors_size`
-       * :c:data:`mo_num`
 
     Called by:
 
@@ -811,11 +827,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`mo_num`
        * :c:data:`n_det_selectors`
+       * :c:data:`n_int`
+       * :c:data:`psi_energy`
        * :c:data:`psi_selectors`
        * :c:data:`psi_selectors_size`
-       * :c:data:`psi_energy`
-       * :c:data:`mo_num`
 
     Called by:
 
@@ -856,12 +873,13 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ref_bitmask`
+       * :c:data:`fock_matrix_mo`
-       * :c:data:`psi_selectors_size`
-       * :c:data:`psi_selectors`
        * :c:data:`mo_num`
        * :c:data:`n_det_selectors`
-       * :c:data:`fock_matrix_mo`
+       * :c:data:`n_int`
+       * :c:data:`psi_selectors`
+       * :c:data:`psi_selectors_size`
+       * :c:data:`ref_bitmask`
 
     Called by:
 
@@ -902,11 +920,12 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:data:`mo_num`
        * :c:data:`n_det_selectors`
-       * :c:data:`selection_criterion`
+       * :c:data:`n_int`
        * :c:data:`psi_selectors`
        * :c:data:`psi_selectors_size`
-       * :c:data:`mo_num`
+       * :c:data:`selection_criterion`
 
     Called by:
 
@@ -944,16 +963,16 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`psi_coef`
-       * :c:data:`selection_criterion`
-       * :c:data:`n_states`
        * :c:data:`n_det`
-       * :c:data:`psi_det_size`
        * :c:data:`n_det_generators`
        * :c:data:`n_int`
+       * :c:data:`n_states`
+       * :c:data:`psi_coef`
        * :c:data:`psi_det_sorted`
        * :c:data:`psi_det`
+       * :c:data:`psi_det_size`
        * :c:data:`psi_det_sorted`
+       * :c:data:`selection_criterion`
 
     Calls:
 

docs/source/modules/scf_utils.rst

@@ -178,9 +178,11 @@ Providers
        * :c:data:`fock_matrix_mo`
        * :c:data:`frozen_orb_scf`
        * :c:data:`level_shift`
-       * :c:data:`list_inact`
+       * :c:data:`list_act`
+       * :c:data:`list_core`
        * :c:data:`mo_coef`
        * :c:data:`mo_num`
+       * :c:data:`n_act_orb`
        * :c:data:`n_core_orb`
 
 
@@ -206,8 +208,8 @@ Providers
     .. hlist::
        :columns: 3
 
-       * :c:data:`max_dim_diis`
        * :c:data:`ao_num`
+       * :c:data:`max_dim_diis`
 
     Called by:
 
@@ -221,8 +223,10 @@ Providers
     .. hlist::
        :columns: 3
 
+       * :c:func:`dgecon`
        * :c:func:`dgemm`
-       * :c:func:`dsysvx`
+       * :c:func:`dgesv`
+       * :c:func:`dgetrf`
 
  
 .. c:var:: fock_matrix_ao
@@ -297,8 +301,10 @@ Providers
        * :c:data:`fock_matrix_mo_alpha`
        * :c:data:`fock_matrix_mo_beta`
        * :c:data:`frozen_orb_scf`
-       * :c:data:`list_inact`
+       * :c:data:`list_act`
+       * :c:data:`list_core`
        * :c:data:`mo_num`
+       * :c:data:`n_act_orb`
        * :c:data:`n_core_orb`
 
     Needed by:
@@ -346,8 +352,10 @@ Providers
        * :c:data:`fock_matrix_mo_alpha`
        * :c:data:`fock_matrix_mo_beta`
        * :c:data:`frozen_orb_scf`
-       * :c:data:`list_inact`
+       * :c:data:`list_act`
+       * :c:data:`list_core`
        * :c:data:`mo_num`
+       * :c:data:`n_act_orb`
        * :c:data:`n_core_orb`
 
     Needed by:
@@ -637,18 +645,18 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`mo_coef`
-       * :c:data:`eigenvectors_fock_matrix_mo`
-       * :c:data:`scf_energy`
-       * :c:data:`scf_density_matrix_ao_beta`
-       * :c:data:`fock_matrix_mo`
        * :c:data:`ao_num`
-       * :c:data:`scf_density_matrix_ao_alpha`
+       * :c:data:`eigenvectors_fock_matrix_mo`
        * :c:data:`fock_matrix_ao`
+       * :c:data:`fock_matrix_mo`
+       * :c:data:`frozen_orb_scf`
+       * :c:data:`mo_coef`
        * :c:data:`mo_label`
        * :c:data:`n_it_scf_max`
+       * :c:data:`scf_density_matrix_ao_alpha`
+       * :c:data:`scf_density_matrix_ao_beta`
+       * :c:data:`scf_energy`
        * :c:data:`thresh_scf`
-       * :c:data:`frozen_orb_scf`
 
     Calls:
 
@@ -690,14 +698,15 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`ao_one_e_integrals`
-       * :c:data:`mo_coef`
-       * :c:data:`eigenvectors_fock_matrix_mo`
-       * :c:data:`ao_overlap`
        * :c:data:`ao_num`
+       * :c:data:`ao_one_e_integrals`
+       * :c:data:`ao_overlap`
        * :c:data:`ao_two_e_integral_alpha`
+       * :c:data:`eigenvectors_fock_matrix_mo`
        * :c:data:`fock_matrix_ao_alpha`
        * :c:data:`fock_matrix_ao_alpha`
+       * :c:data:`mo_coef`
+       * :c:data:`mo_num`
 
     Called by:
 
@@ -711,6 +720,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
+       * :c:func:`orthonormalize_mos`
+       * :c:func:`restore_symmetry`
        * :c:func:`save_mos`
 
     Touches:
@@ -740,34 +751,27 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`max_dim_diis`
-       * :c:data:`mo_occ`
        * :c:data:`ao_md5`
-       * :c:data:`mo_coef`
-       * :c:data:`level_shift`
-       * :c:data:`fps_spf_matrix_mo`
-       * :c:data:`eigenvectors_fock_matrix_mo`
-       * :c:data:`scf_energy`
-       * :c:data:`mo_num`
-       * :c:data:`thresh_scf`
-       * :c:data:`scf_algorithm`
-       * :c:data:`fock_matrix_mo`
        * :c:data:`ao_num`
+       * :c:data:`eigenvectors_fock_matrix_mo`
        * :c:data:`fock_matrix_ao`
-       * :c:data:`mo_label`
-       * :c:data:`n_it_scf_max`
-       * :c:data:`threshold_diis_nonzero`
-       * :c:data:`frozen_orb_scf`
        * :c:data:`fock_matrix_ao_alpha`
        * :c:data:`fock_matrix_ao_alpha`
+       * :c:data:`fock_matrix_mo`
        * :c:data:`fps_spf_matrix_ao`
-
+       * :c:data:`fps_spf_matrix_mo`
-    Called by:
+       * :c:data:`frozen_orb_scf`
-
+       * :c:data:`level_shift`
-    .. hlist::
+       * :c:data:`max_dim_diis`
-       :columns: 3
+       * :c:data:`mo_coef`
-
+       * :c:data:`mo_label`
-       * :c:func:`run`
+       * :c:data:`mo_num`
+       * :c:data:`mo_occ`
+       * :c:data:`n_it_scf_max`
+       * :c:data:`scf_algorithm`
+       * :c:data:`scf_energy`
+       * :c:data:`thresh_scf`
+       * :c:data:`threshold_diis_nonzero`
 
     Calls:
 
@@ -777,6 +781,8 @@ Subroutines / functions
        * :c:func:`extrapolate_fock_matrix`
        * :c:func:`initialize_mo_coef_begin_iteration`
        * :c:func:`mo_as_eigvectors_of_mo_matrix`
+       * :c:func:`nullify_small_elements`
+       * :c:func:`orthonormalize_mos`
        * :c:func:`reorder_core_orb`
        * :c:func:`save_mos`
        * :c:func:`write_double`

docs/source/modules/tools.rst

@@ -33,6 +33,76 @@ Programs
 Subroutines / functions 
 ----------------------- 
  
+.. c:function:: print_energy:
+
+
+    File : :file:`print_energy.irp.f`
+
+    .. code:: fortran
+
+        subroutine print_energy
+
+
+    Prints the energy of the wave function stored in the |EZFIO| directory.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_states`
+       * :c:data:`read_wf`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`run`
+
+    Touches:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`read_wf`
+
+ 
+.. c:function:: print_hamiltonian:
+
+
+    File : :file:`print_hamiltonian.irp.f`
+
+    .. code:: fortran
+
+        subroutine print_hamiltonian
+
+
+    Prints the Hamiltonian matrix defined in the space of determinants
+    present in the |EZFIO| directory.
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`read_wf`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`run`
+
+    Touches:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`read_wf`
+
+ 
 .. c:function:: routine:
 
 
@@ -80,8 +150,8 @@ Subroutines / functions
     .. hlist::
        :columns: 3
 
-       * :c:data:`n_states`
        * :c:data:`ezfio_filename`
+       * :c:data:`n_states`
 
     Called by:
 
@@ -138,3 +208,41 @@ Subroutines / functions
        * :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_ao`
        * :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`
 
+ 
+.. c:function:: run:
+
+
+    File : :file:`print_hamiltonian.irp.f`
+
+    .. code:: fortran
+
+        subroutine run
+
+
+
+    Needs:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:data:`n_det`
+       * :c:data:`n_int`
+       * :c:data:`psi_det`
+
+    Called by:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`print_energy`
+       * :c:func:`print_hamiltonian`
+       * :c:func:`pt2`
+       * :c:func:`scf`
+
+    Calls:
+
+    .. hlist::
+       :columns: 3
+
+       * :c:func:`i_h_j`
+

docs/source/programmers_guide/conventions.rst

@@ -29,7 +29,7 @@ be used. In addition, all the shell scripts should be under
 
 The exit code of the script should be 0 upon success only.
 
-Bash and Python2 are the only shell scripting language permitted for
+Bash and Python3 are the only shell scripting language permitted for
 executables.
 
 
@@ -73,11 +73,10 @@ Bash
 Python
 ------
 
-Only Python2 is supported. The reason is that some dependencies use Python2,
+Only Python3 is supported.
-and we do not want yet to add an extra dependency to Python3. 
 
-Python scripts should start with ``#!/usr/bin/env python2`` to mention
+Python scripts should start with ``#!/usr/bin/env python3`` to mention
-explicitly that Python2 has to be used.
+explicitly that Python3 has to be used, possibly from a conda installation.
 
 :command:`pylint` should be used to increase the quality of the source code.
 

docs/source/programmers_guide/programming.rst

@@ -6,7 +6,7 @@ To program in the |qp|, it is required that you are familiar with the |IRPF90|
 code generator. A GitBook can be found `here <http://scemama.gitbooks.io/irpf90>`_,
 and programmers are encouraged to visit this manual.
 
-|IRPF90| make programming very simple. The only information a programmer needs
+|IRPF90| makes programming very simple. The only information a programmer needs
 in order to write a new program is the name of the required |IRPF90| entities
 which may already exist in other modules.  For example, writing a program which
 prints the Hartree-Fock energy is as simple as:
@@ -24,7 +24,7 @@ prints the Hartree-Fock energy is as simple as:
 
 
 The only required information was the existence of a provider for
-:command:`hf_energy`. A detailed list of all the providers, subroutines
+:command:`HF_energy`. A detailed list of all the providers, subroutines
 and functions of the |qp| can be found in the appendix of this manual.
 
 
@@ -32,10 +32,10 @@ and functions of the |qp| can be found in the appendix of this manual.
 Architecture
 ============
 
-As |IRPF90| is used, the programmer doesn't have a full control of the sequence
+As |IRPF90| is used, the programmer doesn't have full control of the sequence
 of instructions in the produced Fortran code. This explains why the input data
-is stored in a database rather than in sequential text files. Indeed, the
+is stored in a database rather than in sequential text files. Consequently, the
-programmer can't know by advance in which order the files will be read, so a
+programmer can't know in advance the order in which the files will be read, so a
 simple random access to persistent data is needed. The |EZFIO| library generator
 is a practical answer to this problem. 
 
@@ -45,10 +45,10 @@ This is done mostly using the command line or scripting.
 
 .. important::
 
-    Each command modifies the state of the |EZFIO| database, so running twice the
+    Each command modifies the state of the |EZFIO| database, so running the
-    same program on the same database may have different behaviors because of the
+    same program twice on the same database may have different behavior because of the
     state of the database. For reproducibility, users are encouraged to run scripts
-    where a fresg new |EZFIO| database is created at the beginning of the
+    where a fresh new |EZFIO| database is created at the beginning of the
     script. This way of running the |qp| makes calculations reproducible.
 
 
@@ -97,7 +97,7 @@ in the `FCIDUMP` format (see :ref:`fcidump`).
 
 All the results are stored in the |EZFIO| directory, so users willing to fetch
 data such as the |MOs| or the |CI| coefficients should use the |EZFIO| API.
-There multiple major ways to do this:
+There are multiple major ways to do this:
 
 * Write a script in Python or OCaml and use the Python |EZFIO| API. The script
   :file:`$QP_ROOT/bin/qp_convert_output_to_ezfio` is a good example to understand

docs/source/programs/cisd.rst

@@ -22,7 +22,7 @@ cisd
  * **Ground state calculation**: if even after a :c:func:`cis` calculation, natural 
    orbitals (see :c:func:`save_natorb`) and then :c:func:`scf` optimization, you are not sure to have the lowest scf 
    solution, 
-   do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural 
+   do the same strategy with the :c:func:`cisd` executable instead of the :c:func:`cis` exectuable to generate the natural 
    orbitals as a guess for the :c:func:`scf`. 
   
   
@@ -57,6 +57,7 @@ cisd
  .. hlist:: 
     :columns: 3 
  
+    * :c:data:`n_states` 
     * :c:data:`read_wf` 
  
  Calls: 

docs/source/programs/fci.rst

@@ -48,10 +48,10 @@ fci
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`psi_coef` 
-    * :c:data:`is_zmq_slave` 
     * :c:data:`do_pt2` 
+    * :c:data:`is_zmq_slave` 
     * :c:data:`mo_two_e_integrals_in_map` 
+    * :c:data:`psi_coef` 
     * :c:data:`psi_det` 
  
  Calls: 
@@ -87,9 +87,11 @@ fci
     * :c:data:`psi_energy` 
     * :c:data:`pt2_e0_denominator` 
     * :c:data:`pt2_match_weight` 
+    * :c:data:`pt2_overlap` 
     * :c:data:`pt2_stoch_istate` 
     * :c:data:`read_wf` 
     * :c:data:`selection_weight` 
     * :c:data:`state_average_weight` 
+    * :c:data:`threshold_davidson_pt2` 
     * :c:data:`threshold_generators` 
     * :c:data:`variance_match_weight` 

docs/source/programs/fcidump.rst

@@ -31,15 +31,16 @@ fcidump
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`elec_beta_num` 
-    * :c:data:`ezfio_filename` 
-    * :c:data:`core_fock_operator` 
-    * :c:data:`elec_num` 
-    * :c:data:`mo_two_e_integrals_in_map` 
-    * :c:data:`elec_alpha_num` 
-    * :c:data:`mo_one_e_integrals` 
-    * :c:data:`n_core_orb` 
-    * :c:data:`mo_integrals_threshold` 
-    * :c:data:`list_inact` 
-    * :c:data:`mo_integrals_map` 
     * :c:data:`core_energy` 
+    * :c:data:`core_fock_operator` 
+    * :c:data:`elec_alpha_num` 
+    * :c:data:`elec_beta_num` 
+    * :c:data:`elec_num` 
+    * :c:data:`ezfio_filename` 
+    * :c:data:`list_act` 
+    * :c:data:`mo_integrals_map` 
+    * :c:data:`mo_integrals_threshold` 
+    * :c:data:`mo_one_e_integrals` 
+    * :c:data:`mo_two_e_integrals_in_map` 
+    * :c:data:`n_act_orb` 
+    * :c:data:`n_core_orb` 

docs/source/programs/ks_scf.rst

@@ -19,10 +19,10 @@ ks_scf
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`io_mo_one_e_integrals` 
-    * :c:data:`mu_erf_dft` 
     * :c:data:`density_for_dft` 
     * :c:data:`io_ao_one_e_integrals` 
+    * :c:data:`io_mo_one_e_integrals` 
+    * :c:data:`mu_erf_dft` 
  
  Calls: 
  

docs/source/programs/molden.rst

@@ -16,21 +16,21 @@ molden
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`nucl_list_shell_aos` 
-    * :c:data:`mo_occ` 
-    * :c:data:`ezfio_filename` 
-    * :c:data:`mo_coef` 
     * :c:data:`ao_coef` 
-    * :c:data:`ao_power` 
-    * :c:data:`fock_matrix_mo` 
-    * :c:data:`ao_num` 
-    * :c:data:`ao_prim_num` 
-    * :c:data:`mo_num` 
-    * :c:data:`nucl_coord` 
-    * :c:data:`ao_l` 
-    * :c:data:`nucl_charge` 
     * :c:data:`ao_expo` 
+    * :c:data:`ao_l` 
+    * :c:data:`ao_num` 
+    * :c:data:`ao_power` 
+    * :c:data:`ao_prim_num` 
     * :c:data:`element_name` 
+    * :c:data:`ezfio_filename` 
+    * :c:data:`fock_matrix_mo` 
+    * :c:data:`mo_coef` 
+    * :c:data:`mo_num` 
+    * :c:data:`mo_occ` 
+    * :c:data:`nucl_charge` 
+    * :c:data:`nucl_coord` 
+    * :c:data:`nucl_list_shell_aos` 
     * :c:data:`nucl_num` 
  
  Calls: 

docs/source/programs/pt2.rst

@@ -30,8 +30,8 @@ pt2
     * :c:data:`is_zmq_slave` 
     * :c:data:`mo_two_e_integrals_in_map` 
     * :c:data:`psi_energy` 
-    * :c:data:`threshold_generators` 
     * :c:data:`read_wf` 
+    * :c:data:`threshold_generators` 
  
  Calls: 
  
@@ -46,12 +46,7 @@ pt2
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`fock_matrix_ao_alpha` 
-    * :c:data:`fock_matrix_ao_alpha` 
-    * :c:data:`mo_coef` 
     * :c:data:`distributed_davidson` 
-    * :c:data:`level_shift` 
-    * :c:data:`mo_coef` 
     * :c:data:`pt2_e0_denominator` 
     * :c:data:`pt2_stoch_istate` 
     * :c:data:`read_wf` 

docs/source/programs/rotate_mos.rst

@@ -19,8 +19,8 @@ rotate_mos
     :columns: 3 
  
     * :c:data:`ao_num` 
-    * :c:data:`mo_num` 
     * :c:data:`mo_coef` 
+    * :c:data:`mo_num` 
  
  Calls: 
  

docs/source/programs/rs_ks_scf.rst

@@ -19,10 +19,10 @@ rs_ks_scf
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`io_mo_one_e_integrals` 
-    * :c:data:`mu_erf_dft` 
     * :c:data:`density_for_dft` 
     * :c:data:`io_ao_one_e_integrals` 
+    * :c:data:`io_mo_one_e_integrals` 
+    * :c:data:`mu_erf_dft` 
     * :c:data:`read_wf` 
  
  Calls: 

docs/source/programs/save_natorb.rst

@@ -32,8 +32,8 @@ save_natorb
  .. hlist:: 
     :columns: 3 
  
-    * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_e_n` 
     * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic` 
+    * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_n_e` 
     * :c:func:`ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo` 
     * :c:func:`ezfio_set_mo_one_e_ints_io_mo_one_e_integrals` 
     * :c:func:`ezfio_set_mo_two_e_ints_io_mo_two_e_integrals` 
@@ -45,5 +45,6 @@ save_natorb
  .. hlist:: 
     :columns: 3 
  
+    * :c:data:`mo_coef` 
     * :c:data:`mo_occ` 
     * :c:data:`read_wf` 

docs/source/programs/save_ortho_mos.rst

@@ -17,6 +17,13 @@ save_ortho_mos
   
  Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs. 
  
+ Needs: 
+ 
+ .. hlist:: 
+    :columns: 3 
+ 
+    * :c:data:`mo_label` 
+ 
  Calls: 
  
  .. hlist:: 

docs/source/programs/scf.rst

@@ -58,9 +58,5 @@ scf
  
     * :c:data:`fock_matrix_ao_alpha` 
     * :c:data:`fock_matrix_ao_alpha` 
-    * :c:data:`fock_matrix_ao_alpha` 
-    * :c:data:`fock_matrix_ao_alpha` 
-    * :c:data:`mo_coef` 
-    * :c:data:`level_shift` 
     * :c:data:`mo_coef` 
     * :c:data:`mo_label` 

docs/source/programs/sort_by_fock_energies.rst

@@ -18,10 +18,10 @@ sort_by_fock_energies
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`fock_matrix_mo` 
     * :c:data:`ao_num` 
-    * :c:data:`mo_num` 
+    * :c:data:`fock_matrix_mo` 
     * :c:data:`mo_coef` 
+    * :c:data:`mo_num` 
  
  Calls: 
  

docs/source/programs/test.rst

@@ -10,10 +10,9 @@ test
  
  
  
- Calls: 
+ Needs: 
  
  .. hlist:: 
     :columns: 3 
  
-    * :c:func:`two_e_integrals_index` 
+    * :c:data:`mo_one_e_integrals` 
-    * :c:func:`two_e_integrals_index_reverse` 

docs/source/programs/write_integrals_erf.rst

@@ -17,8 +17,8 @@ write_integrals_erf
  .. hlist:: 
     :columns: 3 
  
-    * :c:data:`io_mo_two_e_integrals` 
     * :c:data:`io_ao_two_e_integrals` 
+    * :c:data:`io_mo_two_e_integrals` 
  
  Calls: 
  

docs/source/research.bib

@@ -1,493 +0,0 @@
-%%% ARXIV TO BE UPDATED %%%
-@article{Loos2020Jan,
-        author = {Loos, Pierre-François and Scemama, Anthony and Jacquemin, Denis},
-        title = {{The Quest For Highly Accurate Excitation Energies: A Computational Perspective}},
-        journal = {arXiv},
-        year = {2020},
-        month = {Jan},
-        eprint = {2001.00416},
-        url = {https://arxiv.org/abs/2001.00416}
-}
-
-@article{Loos2019Dec,
-        author = {Loos, Pierre-François 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 Size Molecules}},
-        journal = {arXiv},
-        year = {2019},
-        month = {Dec},
-        eprint = {1912.04173},
-        url = {https://arxiv.org/abs/1912.04173}
-}
-
-@article{Loos2019Oct,
-        author = {Loos, Pierre-François and Pradines, Barthélémy and Scemama, Anthony and Giner, Emmanuel and Toulouse, Julien},                                                            
-        title = {{A Density-Based Basis-Set Incompleteness Correction for GW Methods}},
-        journal = {arXiv},
-        year = {2019},
-        month = {Oct},
-        eprint = {1910.12238},
-        url = {https://arxiv.org/abs/1910.12238}
-}
-
-%%%% PUBLISHED PAPERS
-@article{Hollett2020Jan,
-        author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
-        title = {{Capturing static and dynamic correlation with {$\Delta$}NO-MP2 and {$\Delta$}NO-CCSD}},
-        journal = {J. Chem. Phys.},
-        volume = {152},
-        number = {1},
-        pages = {014101},
-        year = {2020},
-        month = {Jan},
-        issn = {0021-9606},
-        publisher = {American Institute of Physics},
-        doi = {10.1063/1.5140669}
-}
-
-@article{Giner2019Oct,
-        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},
-        pages = {144118},
-        year = {2019},
-        month = {Oct},
-        issn = {0021-9606},
-        publisher = {American Institute of Physics},
-        doi = {10.1063/1.5122976}
-}
-
-
-@article{Burton2019Sep,
-        author = {Burton, Hugh G. A. and Thom, Alex J. W.},
-        title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}},
-        journal = {J. Chem. Theory Comput.},
-        volume = {15},
-        number = {9},
-        pages = {4851--4861},
-        year = {2019},
-        month = {Sep},
-        issn = {1549-9618},
-        publisher = {American Chemical Society},
-        doi = {10.1021/acs.jctc.9b00441}
-}
-
-@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{Ferte_2019,
-        doi = {10.1063/1.5082638},
-        url = {https://doi.org/10.1063%2F1.5082638},
-        year = 2019,
-        month = {feb},
-        publisher = {{AIP} Publishing},
-        volume = {150},
-        number = {8},
-        pages = {084103},
-        author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse},
-        title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
-        journal = {The Journal of Chemical Physics}
-}
-
-@article{Caffarel_2019,
-        doi = {10.1063/1.5114703},
-        url = {https://doi.org/10.1063%2F1.5114703},
-        year = 2019,
-        month = {aug},
-        publisher = {{AIP} Publishing},
-        volume = {151},
-        number = {6},
-        pages = {064101},
-        author = {Michel Caffarel},
-        title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
-        journal = {The Journal of Chemical Physics}
-}
-
-@article{Loos_2019,
-        doi = {10.1021/acs.jpclett.9b01176},
-        url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},
-        year = 2019,
-        month = {may},
-        publisher = {American Chemical Society ({ACS})},
-        volume = {10},
-        number = {11},
-        pages = {2931--2937},
-        author = {Pierre-Fran{\c{c}}ois Loos and Barth{\'{e}}l{\'{e}}my Pradines and Anthony Scemama and Julien Toulouse and Emmanuel Giner},
-        title = {A Density-Based Basis-Set Correction for Wave Function Theory},
-        journal = {The Journal of Physical Chemistry Letters}
-}
-
-
-@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 Fert{\'{e}} and Julien Paquier and Barth{\'{e}}l{\'{e}}my Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gr{\'{e}}goire David and Jean-Paul Malrieu and Mickaël V{\'{e}}ril and Michel Caffarel and Pierre-Fran{\c{c}}ois 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}
-}
-
-
-
-

docs/source/users_guide/quickstart.rst

@@ -128,6 +128,12 @@ and the atomic basis set:
   ao_two_e_erf_ints  density_for_dft       electrons     mo_two_e_ints      scf_utils
   ao_two_e_ints      determinants          ezfio         nuclei             work
 
+If you need to run using an already existing EZFIO database, use
+
+.. code::  bash
+
+  qp set_file hcn
+
 
 Run a Hartree-Fock calculation
 ------------------------------

etc/irpf90.rc

@@ -1,7 +1,7 @@
 # Configuration of IRPF90 package
 
 # Set the path of IRPF90 here:
-export IRPF90_PATH=${QP_ROOT}/external/irpf90-v2.0.0
+export IRPF90_PATH=${QP_ROOT}/external/irpf90
 export PATH=${PATH}:${IRPF90_PATH}/bin
 
 export IRPF90=${IRPF90_PATH}/bin/irpf90

etc/ninja.rc

@@ -1,13 +0,0 @@
-# Configuration for the Ninja package
-
-export NINJA=${QP_ROOT}/bin/ninja
-
-function ninja () {
-  if [[ -f ${QP_ROOT}/build.ninja ]] ; then
-	${QP_ROOT}/bin/ninja "$@"
-  else
-	>&2 echo "Error: build.ninja does not exists.
-You need to run ./configure  first."
-  fi
-
-}

etc/paths.rc

@@ -3,7 +3,7 @@
 QP_PYTHON=
 
 # Load dependencies
-for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc 
+for i in ezfio.rc irpf90.rc ocaml.rc 
 do
   source $i
 done

etc/qp.rc

@@ -93,7 +93,7 @@ function qp()
 
     "prompt")
       shift
-      python2 $QP_ROOT/scripts/hello.py
+      python3 $QP_ROOT/scripts/hello.py
       function _check_ezfio() {
         if [[ -d ${EZFIO_FILE} ]] ; then
           printf "\e[0;32m|${EZFIO_FILE}>\e[m"

external/.gitignore

@@ -1,2 +1,2 @@
-*
+#*
 

external/ezfio

@@ -0,0 +1 @@
+Subproject commit ccee52d00c2cde1d628b0d34f4a247143747bf36

external/irpf90

@@ -0,0 +1 @@
+Subproject commit 132a4a1661c9878d21dcbf0ac14f7fe9a3b110d0

ocaml/Makefile

@@ -80,7 +80,7 @@ git:
 	./create_git_sha1.sh
 
 ${QP_EZFIO}/Ocaml/ezfio.ml: 
-	$(NINJA) -C ${QP_ROOT}/config ${QP_ROOT}/lib/libezfio_irp.a
+	ninja -C ${QP_ROOT}/config ${QP_ROOT}/lib/libezfio_irp.a
 
 qp_edit.ml: ../scripts/ezfio_interface/qp_edit_template
 

ocaml/qptypes_generator.ml

@@ -220,16 +220,16 @@ end = struct
   type t =
   | EN
   | HF
-  | SOP
+  | CFG
   [@@deriving sexp]
 
   let to_string = function
   | EN -> \"EN\"
   | HF -> \"HF\"
-  | SOP -> \"SOP\"
+  | CFG -> \"CFG\"
   let of_string  s =
     match (String.lowercase_ascii s) with
-    | \"sop\" -> SOP
+    | \"cfg\" -> CFG
     | \"en\"  -> EN
     | \"hf\"  -> HF
     | _ -> raise (Invalid_argument (\"Wrong Perturbation type : \"^s))

scripts/compilation/qp_create_ninja

@@ -38,11 +38,12 @@ def comp_path(path):
 
 from qp_path import QP_ROOT, QP_SRC, QP_EZFIO
 
-LIB = " -lz" 
+LIB = " -lz"
 EZFIO_LIB = join("$QP_ROOT", "lib", "libezfio_irp.a")
 ZMQ_LIB = join("$QP_ROOT", "lib", "libf77zmq.a") + " "  + join("$QP_ROOT", "lib", "libzmq.a") + " -lstdc++ -lrt -ldl"
 ROOT_BUILD_NINJA = join("$QP_ROOT", "config", "build.ninja")
 ROOT_BUILD_NINJA_EXP =  join(QP_ROOT, "config", "build.ninja")
+ROOT_BUILD_NINJA_EXP_tmp =  join(QP_ROOT, "config", "build.ninja.tmp")
 header = r"""#
 #  _______                     _____
 #  __  __ \___  _______ _________  /____  ________ ___
@@ -57,7 +58,7 @@ header = r"""#
 #               /_/     \__,_/ \___/ /_/|_| \__,_/ _\__, / \___/
 #                                                  /____/
 #
-# https://github.com/LCPQ/quantum_package,
+# https://github.com/QuantumPackage/qp2,
 #
 # Generated automatically by {0}
 #
@@ -107,6 +108,17 @@ def ninja_create_env_variable(pwd_config_file):
     lib_usr = get_compilation_option(pwd_config_file, "LIB")
 
     str_lib = " ".join([lib_lapack, EZFIO_LIB, ZMQ_LIB, LIB, lib_usr])
+
+    # Read all LIB files in modules
+    libfile = "LIB"
+    try:
+        content = ""
+        with open(libfile,'r') as f:
+            content = f.read()
+            str_lib += " "+content
+    except IOError:
+        pass
+
     l_string.append("LIB = {0} ".format(str_lib))
 
     l_string.append("")
@@ -149,7 +161,7 @@ def get_l_module_with_ezfio_cfg():
     from os import listdir
     from os.path import isfile
 
-    return [real_join(QP_SRC, m) for m in listdir(QP_SRC)
+    return [real_join(QP_SRC, m) for m in sorted(listdir(QP_SRC))
             if isfile(real_join(QP_SRC, m, "EZFIO.cfg"))]
 
 
@@ -328,13 +340,13 @@ def ninja_symlink_build(path_module, l_symlink):
     if not l_symlink:
         return []
 
-    l_folder = [s.destination for s in l_symlink]
+    l_folder = [s.destination for s in sorted(l_symlink,key=lambda x:x.destination)]
 
     l_string = ["build l_symlink_{0} : phony {1}".format(path_module.rel,
                                                          " ".join(map(comp_path,l_folder))),
                 ""]
 
-    for symlink in l_symlink:
+    for symlink in sorted(l_symlink, key=lambda x: x.source+x.destination):
         l_string += ["build {0}: build_symlink {1}".format(*list(map(comp_path,(symlink.destination, symlink.source)))), ""]
 
     return l_string
@@ -360,7 +372,7 @@ def ninja_gitignore_build(path_module, d_binaries, l_symlink):
 
     path_gitignore = comp_path(join(path_module.abs, ".gitignore"))
 
-    l_b = list(map(comp_path,[i.abs for i in d_binaries[path_module]]))
+    l_b = sorted(list(map(comp_path,[i.abs for i in d_binaries[path_module]])))
 
     root = "build {0}: build_gitignore {1}".format(path_gitignore,
                                                    " ".join(l_b))
@@ -389,7 +401,7 @@ def get_l_file_for_module(path_module):
 
     l_template = []
 
-    for f in os.listdir(path_module.abs):
+    for f in sorted(os.listdir(path_module.abs)):
         if f.lower().endswith(tuple([".template.f", ".include.f"])):
             l_template.append(join(path_module.abs, f))
         elif f.endswith(".irp.f"):
@@ -416,7 +428,7 @@ def get_l_file_for_module(path_module):
 
 def get_file_dependency(d_info_module):
     """
-    For a module return all the irp.f90 needed files 
+    For a module return all the irp.f90 needed files
     """
     d_irp = defaultdict(dict)
 
@@ -495,10 +507,10 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
     # D e p e n d a n c y #
     # ~#~#~#~#~#~#~#~#~#~ #
 
-    l_depend = list(map(comp_path,d_irp[path_module]["l_depend"]))
+    l_depend = sorted(list(map(comp_path,d_irp[path_module]["l_depend"])))
-    l_src = list(map(comp_path,d_irp[path_module]["l_src"]))
+    l_src = sorted(list(map(comp_path,d_irp[path_module]["l_src"])))
-    l_obj = list(map(comp_path,d_irp[path_module]["l_obj"]))
+    l_obj = sorted(list(map(comp_path,d_irp[path_module]["l_obj"])))
-    l_template = list(map(comp_path,d_irp[path_module]["l_template"]))
+    l_template = sorted(list(map(comp_path,d_irp[path_module]["l_template"])))
 
     if l_needed_molule:
         l_symlink = ["l_symlink_{0}".format(path_module.rel)]
@@ -511,7 +523,7 @@ def ninja_irpf90_make_build(path_module, l_needed_molule, d_irp):
     # N i n j a _ b u i l d #
     # ~#~#~#~#~#~#~#~#~#~#~ #
 
-    l_include_dir  = ["-I {0}".format(m.rel) for m in l_needed_molule]
+    l_include_dir  = ["-I {0}".format(m.rel) for m in sorted(l_needed_molule, key=lambda x:x.rel+x.abs) ]
 
     l_string = [
         "build {0}: build_irpf90.ninja {1}".format(str_creation, str_depend),
@@ -642,7 +654,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
     # ~#~#~ #
 
     ninja_module_path = join(comp_path(path_module.abs), "IRPF90_temp/build.ninja")
-    l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
+    l_abs_bin = sorted(list(map(comp_path,[binary.abs for binary in d_binaries[path_module]])))
 
     # ~#~#~#~#~#~ #
     # s t r i n g #
@@ -659,8 +671,7 @@ def ninja_binaries_build(path_module, l_children, d_binaries):
 
 def ninja_module_build(path_module, d_binaries):
 
-    l_abs_bin = list(map(comp_path,[binary.abs for binary in d_binaries[path_module]]))
+    l_abs_bin = sorted(list(map(comp_path,[binary.abs for binary in d_binaries[path_module]])))
-
     path_readme = os.path.join(comp_path(path_module.abs), "README.rst")
 
     l_string = ["build module_{0}: phony {1}".format(path_module.rel,
@@ -711,7 +722,7 @@ def save_subninja_file(path_module):
                  ""]
 
     path_ninja_cur = join(path_module.abs, "build.ninja")
-    
+
     with open(path_ninja_cur, "w") as f:
         f.write(header)
         f.write("\n".join(l_string))
@@ -830,14 +841,14 @@ if __name__ == "__main__":
     dict_root = module_instance.dict_root
     dict_root_path = dict_module_genelogy_path(dict_root)
 
-    l_all_module = list(d_genealogy_path.keys())
+    l_all_module = sorted(list(d_genealogy_path.keys()))
 
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
     # M o d u l e _ t o _ i r p #
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
 
     d_binaries = get_dict_binaries(l_all_module, mode="development")
-    l_module = list(d_binaries.keys())
+    l_module = sorted(list(d_binaries.keys()), key=lambda x: x.rel+x.abs)
 
 
     # ~#~#~#~#~#~#~#~#~#~#~#~ #
@@ -851,7 +862,6 @@ if __name__ == "__main__":
     # ~#~#~#~#~#~#~#~#~#~#~#~ #
 
     for module_to_compile in l_module:
-    
         if module_to_compile.rel == "dummy":
                 continue
 
@@ -884,6 +894,21 @@ if __name__ == "__main__":
     # S a v e s #
     # ~#~#~#~#~ #
 
-    with open(ROOT_BUILD_NINJA_EXP, "w+") as f:
+    with open(ROOT_BUILD_NINJA_EXP_tmp, "w+") as f:
         f.write(header)
         f.write("\n".join(l_string))
+
+    with open(ROOT_BUILD_NINJA_EXP_tmp, "r") as f:
+        a = f.read()
+
+    try:
+        with open(ROOT_BUILD_NINJA_EXP, "r") as f:
+           b = f.read()
+    except:
+           b = None
+
+    if a != b:
+       os.rename(ROOT_BUILD_NINJA_EXP_tmp, ROOT_BUILD_NINJA_EXP)
+    else:
+       os.remove(ROOT_BUILD_NINJA_EXP_tmp)
+

scripts/ezfio_interface/ei_handler.py

@@ -398,7 +398,7 @@ def create_ezfio_stuff(dict_ezfio_cfg, config_or_default="config"):
                 try:
                     (begin, end) = list(map(str.strip, dim.split(":")))
                 except ValueError:
-                    a_size_raw.append(dim)
+                    a_size_raw.append(dim.strip())
                 else:
                     if begin[0] == '-':
                         a_size_raw.append("{0}+{1}+1".format(end, begin[1:]))

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -82,6 +82,8 @@ END_PROVIDER
     mpi_correspondance   = {"integer": "MPI_INTEGER",
                             "integer*8": "MPI_INTEGER8",
                             "character*(32)": "MPI_CHARACTER",
+                            "character*(64)": "MPI_CHARACTER",
+                            "character*(256)": "MPI_CHARACTER",
                             "logical": "MPI_LOGICAL",
                             "double precision": "MPI_DOUBLE_PRECISION"}
 

src/ao_one_e_ints/EZFIO.cfg

@@ -98,3 +98,11 @@ type: Threshold
 doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value
 interface: ezfio,provider,ocaml
 default: 1.e-6
+
+[ao_one_e_integrals_threshold]
+type: Threshold
+doc: If | (p|q) | < `ao_one_e_integrals_threshold` then (p|q) is zero
+interface: ezfio,provider,ocaml
+default: 1.e-15
+ezfio_name: threshold_ao
+

src/ao_one_e_ints/ao_ortho_canonical.irp.f

@@ -137,6 +137,7 @@ END_PROVIDER
 
     deallocate(S)
   endif
+
 END_PROVIDER
 
 BEGIN_PROVIDER [double precision, ao_ortho_canonical_overlap, (ao_ortho_canonical_num,ao_ortho_canonical_num)]

src/ao_one_e_ints/screening.irp.f

@@ -4,7 +4,7 @@ logical function ao_one_e_integral_zero(i,k)
 
   ao_one_e_integral_zero = .False.
   if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then
-    if (ao_overlap_abs(i,k) < ao_integrals_threshold) then
+    if (ao_overlap_abs(i,k) < ao_one_e_integrals_threshold) then
         ao_one_e_integral_zero = .True.
         return
     endif

src/ao_two_e_ints/integrals_in_map_slave.irp.f

@@ -116,7 +116,7 @@ subroutine ao_two_e_integrals_in_map_slave(thread,iproc)
       exit
     endif
     if (task_id == 0) exit
-    read(task,*) j, l
+    call sscanf_dd(task, j, l)
     integer, external :: task_done_to_taskserver
     call compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
     if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then

src/ao_two_e_ints/map_integrals.irp.f

@@ -698,81 +698,3 @@ subroutine insert_into_ao_integrals_map(n_integrals,buffer_i, buffer_values)
 end
 
 
-!subroutine dump_ao_integrals(filename)
-!  use map_module
-!  implicit none
-!  BEGIN_DOC
-!  ! Save to disk the |AO| integrals
-!  END_DOC
-!  character*(*), intent(in)      :: filename
-!  integer(cache_key_kind), pointer :: key(:)
-!  real(integral_kind), pointer   :: val(:)
-!  integer*8                      :: i,j, n
-!  if (.not.mpi_master) then
-!    return
-!  endif
-!  call ezfio_set_work_empty(.False.)
-!  open(unit=66,file=filename,FORM='unformatted')
-!  write(66) integral_kind, key_kind
-!  write(66) ao_integrals_map%sorted, ao_integrals_map%map_size,    &
-!      ao_integrals_map%n_elements
-!  do i=0_8,ao_integrals_map%map_size
-!    write(66) ao_integrals_map%map(i)%sorted, ao_integrals_map%map(i)%map_size,&
-!        ao_integrals_map%map(i)%n_elements
-!  enddo
-!  do i=0_8,ao_integrals_map%map_size
-!    key => ao_integrals_map%map(i)%key
-!    val => ao_integrals_map%map(i)%value
-!    n = ao_integrals_map%map(i)%n_elements
-!    write(66) (key(j), j=1,n), (val(j), j=1,n)
-!  enddo
-!  close(66)
-!
-!end
-
-
-!integer function load_ao_integrals(filename)
-!  implicit none
-!  BEGIN_DOC
-!  ! Read from disk the |AO| integrals
-!  END_DOC
-!  character*(*), intent(in)      :: filename
-!  integer*8                      :: i
-!  integer(cache_key_kind), pointer :: key(:)
-!  real(integral_kind), pointer   :: val(:)
-!  integer                        :: iknd, kknd
-!  integer*8                      :: n, j
-!  load_ao_integrals = 1
-!  open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
-!  read(66,err=98,end=98) iknd, kknd
-!  if (iknd /= integral_kind) then
-!    print *,  'Wrong integrals kind in file :', iknd
-!    stop 1
-!  endif
-!  if (kknd /= key_kind) then
-!    print *,  'Wrong key kind in file :', kknd
-!    stop 1
-!  endif
-!  read(66,err=98,end=98) ao_integrals_map%sorted, ao_integrals_map%map_size,&
-!      ao_integrals_map%n_elements
-!  do i=0_8, ao_integrals_map%map_size
-!    read(66,err=99,end=99) ao_integrals_map%map(i)%sorted,          &
-!        ao_integrals_map%map(i)%map_size, ao_integrals_map%map(i)%n_elements
-!    call cache_map_reallocate(ao_integrals_map%map(i),ao_integrals_map%map(i)%map_size)
-!  enddo
-!  do i=0_8, ao_integrals_map%map_size
-!    key => ao_integrals_map%map(i)%key
-!    val => ao_integrals_map%map(i)%value
-!    n = ao_integrals_map%map(i)%n_elements
-!    read(66,err=99,end=99) (key(j), j=1,n), (val(j), j=1,n)
-!  enddo
-!  call map_sort(ao_integrals_map)
-!  load_ao_integrals = 0
-!  return
-!  99 continue
-!  call map_deinit(ao_integrals_map)
-!  98 continue
-!  stop 'Problem reading ao_integrals_map file in work/'
-!
-!end
-!

src/ao_two_e_ints/two_e_integrals.irp.f

@@ -1162,17 +1162,17 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value)
   !  Parallel client for AO integrals
   END_DOC
 
-  integer, intent(in)            :: j,l
+  integer, intent(in)             :: j,l
-  integer,intent(out)            :: n_integrals
+  integer,intent(out)             :: n_integrals
-  integer(key_kind),intent(out)  :: buffer_i(ao_num*ao_num)
+  integer(key_kind),intent(out)   :: buffer_i(ao_num*ao_num)
   real(integral_kind),intent(out) :: buffer_value(ao_num*ao_num)
+  logical, external               :: ao_two_e_integral_zero
 
-  integer                        :: i,k
+  integer                         :: i,k
-  double precision               :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
+  double precision                :: ao_two_e_integral,cpu_1,cpu_2, wall_1, wall_2
-  double precision               :: integral, wall_0
+  double precision                :: integral, wall_0
-  double precision               :: thr
+  double precision                :: thr
-  integer                        :: kk, m, j1, i1
+  integer                         :: kk, m, j1, i1
-  logical, external :: ao_two_e_integral_zero
 
   thr = ao_integrals_threshold
 

src/bitmask/bitmasks_routines.irp.f

@@ -125,6 +125,41 @@ subroutine bitstring_to_str( output, string, Nint )
   output(ibuf:ibuf) = '|'
 end
 
+subroutine configuration_to_str( output, string, Nint )
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+! Transform the bit string of a configuration to a string for printing
+  END_DOC
+  character*(*), intent(out)     :: output
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: string(Nint,2)
+
+  integer                        :: i, j, ibuf
+  integer(bit_kind)              :: itemp
+
+  ibuf = 1
+  output = ''
+  output(ibuf:ibuf) = '|'
+  ibuf = ibuf+1
+  do i=1,Nint
+    itemp = 1_bit_kind
+    do j=1,bit_kind_size
+      if (iand(itemp,string(i,2)) == itemp) then
+        output(ibuf:ibuf) = '2'
+      else if (iand(itemp,string(i,1)) == itemp) then
+        output(ibuf:ibuf) = '1'
+      else
+        output(ibuf:ibuf) = '0'
+      endif
+      ibuf = ibuf+1
+      itemp = shiftl(itemp,1)
+    enddo
+  enddo
+  output(ibuf:ibuf) = '|'
+end
+
+
 
 subroutine bitstring_to_hexa( output, string, Nint )
   use bitmasks
@@ -166,6 +201,25 @@ subroutine debug_det(string,Nint)
 
 end
 
+subroutine debug_cfg(string,Nint)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Subroutine to print the content of a determinant in '+-' notation and
+  ! hexadecimal representation.
+  END_DOC
+  integer, intent(in)            :: Nint
+  integer(bit_kind), intent(in)  :: string(Nint,2)
+  character*(2048)                :: output(2)
+  call bitstring_to_hexa( output(1), string(1,1), Nint )
+  call bitstring_to_hexa( output(2), string(1,2), Nint )
+  print *,  trim(output(1)) , '|', trim(output(2))
+
+  call configuration_to_str( output(1), string, Nint )
+  print *,  trim(output(1))
+
+end
+
 subroutine print_det(string,Nint)
   use bitmasks
   implicit none

src/cipsi/EZFIO.cfg

@@ -3,3 +3,40 @@ type: logical
 doc: If true, computes the one- and two-body rdms with perturbation theory
 interface: ezfio,provider,ocaml
 default: False
+
+[save_wf_after_selection]
+type: logical
+doc: If true, saves the wave function after the selection, before the diagonalization
+interface: ezfio,provider,ocaml
+default: False
+
+[seniority_max]
+type: integer
+doc: Maximum number of allowed open shells. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+
+[excitation_ref]
+type: integer
+doc: 1: Hartree-Fock determinant, 2:All determinants of the dominant configuration
+interface: ezfio,ocaml,provider
+default: 1
+
+[excitation_max]
+type: integer
+doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+
+[excitation_alpha_max]
+type: integer
+doc: Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+
+[excitation_beta_max]
+type: integer
+doc: Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+

src/cipsi/NEED

@@ -4,3 +4,4 @@ mpi
 davidson_undressed
 iterations
 two_body_rdm
+csf

src/cipsi/cipsi.irp.f

@@ -102,7 +102,7 @@ subroutine run_cipsi
 
     call write_double(6,correlation_energy_ratio, 'Correlation ratio')
     call print_summary(psi_energy_with_nucl_rep, &
-       pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
+       pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
 
     call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
 
@@ -114,7 +114,10 @@ subroutine run_cipsi
 
     ! Add selected determinants
     call copy_H_apply_buffer_to_wf()
-!    call save_wavefunction
+
+    if (save_wf_after_selection) then
+      call save_wavefunction
+    endif
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
@@ -144,13 +147,13 @@ subroutine run_cipsi
       SOFT_TOUCH threshold_generators
     endif
     print *,  'N_det             = ', N_det
-    print *,  'N_sop             = ', N_occ_pattern
+    print *,  'N_cfg             = ', N_configuration
     print *,  'N_states          = ', N_states
     print*,   'correlation_ratio = ', correlation_energy_ratio
 
     call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
     call print_summary(psi_energy_with_nucl_rep(1:N_states), &
-      pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
+      pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
     call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
     call print_extrapolated_energy()
   endif

src/cipsi/energy.irp.f

@@ -22,7 +22,7 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
      enddo
    else if (h0_type == "Barycentric") then
      pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
-   else if (h0_type == "SOP") then
+   else if (h0_type == "CFG") then
      pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
    else
      print *,  h0_type, ' not implemented'

src/cipsi/pert_rdm_providers.irp.f

@@ -71,9 +71,9 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
   call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
   E_shift = 0.d0
 
-  if (h0_type == 'SOP') then
+  if (h0_type == 'CFG') then
-    j = det_to_occ_pattern(i_generator)
+    j = det_to_configuration(i_generator)
-    E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
+    E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
   endif
 
   do p1=1,mo_num

src/cipsi/pt2_stoch_routines.irp.f

@@ -15,7 +15,7 @@ END_PROVIDER
   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(:) = int(sqrt(float(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
@@ -26,7 +26,6 @@ END_PROVIDER
     pt2_F(i) = 1
   enddo
 
-
 END_PROVIDER
 
  BEGIN_PROVIDER [ integer, pt2_N_teeth ]
@@ -134,8 +133,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
   PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
   PROVIDE psi_det_hii selection_weight pseudo_sym
 
-  if (h0_type == 'SOP') then
+  if (h0_type == 'CFG') then
-    PROVIDE psi_occ_pattern_hii det_to_occ_pattern
+    PROVIDE psi_configuration_hii det_to_configuration
   endif
 
   if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
@@ -187,7 +186,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
       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
+      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
 
@@ -352,9 +351,9 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
 
     state_average_weight(:) = state_average_weight_save(:)
     TOUCH state_average_weight
+    call update_pt2_and_variance_weights(pt2_data, N_states)
   endif
 
-  call update_pt2_and_variance_weights(pt2_data, N_states)
 
 end subroutine
 

src/cipsi/run_pt2_slave.irp.f

@@ -103,7 +103,7 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
     if (n_tasks == 0) exit
 
     do k=1,n_tasks
-      read (task(k),*) subset(k), i_generator(k), N
+      call sscanf_ddd(task(k), subset(k), i_generator(k), N)
     enddo
     if (b%N == 0) then
       ! Only first time
@@ -183,9 +183,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
   type(selection_buffer) :: b
   logical :: done, buffer_ready
 
-  type(pt2_type) :: pt2_data(1)
+  type(pt2_type) :: pt2_data
   integer :: n_tasks, k, N
-  integer :: i_generator(1), subset
+  integer :: i_generator, subset
 
   integer :: bsize ! Size of selection buffers
   logical :: sending
@@ -220,7 +220,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
     endif
     if (n_tasks == 0) exit
 
-    read (task,*) subset, i_generator(1), N
+    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)
@@ -232,15 +236,10 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
 
     double precision :: time0, time1
     call wall_time(time0)
-    call pt2_alloc(pt2_data(1),N_states)
+    call pt2_alloc(pt2_data,N_states)
     b%cur = 0
-!double precision :: time2
+    call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
-!call wall_time(time2)
-    call select_connected(i_generator(1),energy,pt2_data(1),b,subset,pt2_F(i_generator(1)))
-!call wall_time(time1)
-!print *,  i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
     call wall_time(time1)
-!print *,  '-->', i_generator(1), time1-time0, n_tasks
 
     integer, external :: tasks_done_to_taskserver
     if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
@@ -255,14 +254,14 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
     call omp_unset_lock(global_selection_buffer_lock)
     if ( iproc == 1 ) 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, n_tasks,sending)
+      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, n_tasks,sending)
+      call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
     endif
 
-    call pt2_dealloc(pt2_data(1))
+    call pt2_dealloc(pt2_data)
   end do
   call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
 

src/cipsi/run_selection_slave.irp.f

@@ -52,7 +52,7 @@ subroutine run_selection_slave(thread,iproc,energy)
       ctask = ctask - 1
     else
       integer :: i_generator, N, subset, bsize
-      read(task,*) subset, i_generator, N
+      call sscanf_ddd(task, subset, i_generator, N)
       if(buf%N == 0) then
         ! Only first time
         call create_selection_buffer(N, N*2, buf)

src/cipsi/selection.irp.f

@@ -1,148 +1,5 @@
 use bitmasks
 
-BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
- implicit none
- BEGIN_DOC
- ! Weights adjusted along the selection to make the PT2 contributions
- ! of each state coincide.
- END_DOC
- pt2_match_weight(:) = 1.d0
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
- implicit none
- BEGIN_DOC
- ! Weights adjusted along the selection to make the variances
- ! of each state coincide.
- END_DOC
- variance_match_weight(:) = 1.d0
-END_PROVIDER
-
-subroutine update_pt2_and_variance_weights(pt2_data, N_st)
-  implicit none
-  use selection_types
-  BEGIN_DOC
-! Updates the PT2- and Variance- matching weights.
-  END_DOC
-  integer, intent(in)          :: N_st
-  type(pt2_type), intent(in)   :: pt2_data
-  double precision             :: pt2(N_st)
-  double precision             :: variance(N_st)
-
-  double precision :: avg, element, dt, x
-  integer          :: k
-  integer, save    :: i_iter=0
-  integer, parameter :: i_itermax = 1
-  double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
-
-  pt2(:)      = pt2_data % pt2(:)
-  variance(:) = pt2_data % variance(:)
-
-  if (i_iter == 0) then
-    allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
-    memo_pt2(:,:) = 1.d0
-    memo_variance(:,:) = 1.d0
-  endif
-
-  i_iter = i_iter+1
-  if (i_iter > i_itermax) then
-    i_iter = 1
-  endif
-
-  dt = 2.0d0
-
-  avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
-  do k=1,N_st
-    element = exp(dt*(pt2(k)/avg -1.d0))
-    element = min(2.0d0 , element)
-    element = max(0.5d0 , element)
-    memo_pt2(k,i_iter) = element
-    pt2_match_weight(k) *= product(memo_pt2(k,:))
-  enddo
-
-  avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
-  do k=1,N_st
-    element = exp(dt*(variance(k)/avg -1.d0))
-    element = min(2.0d0 , element)
-    element = max(0.5d0 , element)
-    memo_variance(k,i_iter) = element
-    variance_match_weight(k) *= product(memo_variance(k,:))
-  enddo
-
-  if (N_det < 100) then
-    ! For tiny wave functions, weights are 1.d0
-    pt2_match_weight(:) = 1.d0
-    variance_match_weight(:) = 1.d0
-  endif
-
-  threshold_davidson_pt2 = min(1.d-6, &
-     max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
-
-  SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
-end
-
-
-BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
-   implicit none
-   BEGIN_DOC
-   ! Weights used in the selection criterion
-   END_DOC
-   select case (weight_selection)
-
-     case (0)
-      print *,  'Using input weights in selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * state_average_weight(1:N_states)
-
-     case (1)
-      print *,  'Using 1/c_max^2 weight in selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states)
-
-     case (2)
-      print *,  'Using pt2-matching weight in selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
-      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
-
-     case (3)
-      print *,  'Using variance-matching weight in selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
-      print *, '# var weight ', real(variance_match_weight(:),4)
-
-     case (4)
-      print *,  'Using variance- and pt2-matching weights in selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states))
-      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
-      print *, '# var weight ', real(variance_match_weight(:),4)
-
-     case (5)
-      print *,  'Using variance-matching weight in selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
-      print *, '# var weight ', real(variance_match_weight(:),4)
-
-     case (6)
-      print *,  'Using CI coefficient-based selection'
-      selection_weight(1:N_states) = c0_weight(1:N_states)
-
-     case (7)
-      print *,  'Input weights multiplied by variance- and pt2-matching'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
-      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
-      print *, '# var weight ', real(variance_match_weight(:),4)
-
-     case (8)
-      print *,  'Input weights multiplied by pt2-matching'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) * state_average_weight(1:N_states)
-      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
-
-     case (9)
-      print *,  'Input weights multiplied by variance-matching'
-      selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * state_average_weight(1:N_states)
-      print *, '# var weight ', real(variance_match_weight(:),4)
-
-    end select
-     print *, '# Total weight ', real(selection_weight(:),4)
-
-END_PROVIDER
-
 subroutine get_mask_phase(det1, pm, Nint)
   use bitmasks
   implicit none
@@ -151,27 +8,56 @@ subroutine get_mask_phase(det1, pm, Nint)
   integer(bit_kind), intent(out) :: pm(Nint,2)
   integer(bit_kind) :: tmp1, tmp2
   integer :: i
-  pm(1:Nint,1:2) = det1(1:Nint,1:2)
   tmp1 = 0_8
   tmp2 = 0_8
-  do i=1,Nint
+  select case (Nint)
-    pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 1))
+
-    pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 1))
+BEGIN_TEMPLATE
-    pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
+    case ($Nint)
-    pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
+      do i=1,$Nint
-    pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
+        pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
-    pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
+        pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
-    pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
-    pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
-    pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
-    pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
-    pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
-    pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
-    pm(i,1) = ieor(pm(i,1), tmp1)
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
-    pm(i,2) = ieor(pm(i,2), tmp2)
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
-    if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
-    if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
-  end do
+        pm(i,1) = ieor(pm(i,1), tmp1)
+        pm(i,2) = ieor(pm(i,2), tmp2)
+        if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
+        if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
+      end do
+SUBST [ Nint ]
+1;;
+2;;
+3;;
+4;;
+END_TEMPLATE
+    case default
+      do i=1,Nint
+        pm(i,1) = ieor(det1(i,1), shiftl(det1(i,1), 1))
+        pm(i,2) = ieor(det1(i,2), shiftl(det1(i,2), 1))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 2))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 2))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 4))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 4))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 8))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 8))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 16))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 16))
+        pm(i,1) = ieor(pm(i,1), shiftl(pm(i,1), 32))
+        pm(i,2) = ieor(pm(i,2), shiftl(pm(i,2), 32))
+        pm(i,1) = ieor(pm(i,1), tmp1)
+        pm(i,2) = ieor(pm(i,2), tmp2)
+        if(iand(popcnt(det1(i,1)), 1) == 1) tmp1 = not(tmp1)
+        if(iand(popcnt(det1(i,2)), 1) == 1) tmp2 = not(tmp2)
+      end do
+  end select
 
 end subroutine
 
@@ -309,15 +195,18 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
 
   integer                        :: l_a, nmax, idx
   integer, allocatable           :: indices(:), exc_degree(:), iorder(:)
+  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
   do i=1,N_det_alpha_unique
     call get_excitation_degree_spin(psi_det_alpha_unique(1,i),       &
         psi_det_generators(1,1,i_generator), exc_degree(i), N_int)
   enddo
 
+  ! Iterate on 0SD beta, and find alphas 0SDTQ such that exc_degree <= 4
   do j=1,N_det_beta_unique
     call get_excitation_degree_spin(psi_det_beta_unique(1,j),        &
         psi_det_generators(1,2,i_generator), nt, N_int)
@@ -326,7 +215,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
       i = psi_bilinear_matrix_rows(l_a)
       if (nt + exc_degree(i) <= 4) then
         idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
-        if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
+        if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
           indices(k) = idx
           k=k+1
         endif
@@ -334,11 +223,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
     enddo
   enddo
 
+  ! 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)
   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)
@@ -350,7 +242,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
         idx = psi_det_sorted_order(                                  &
             psi_bilinear_matrix_order(                               &
             psi_bilinear_matrix_transp_order(l_a)))
-        if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then
+        if (psi_average_norm_contrib_sorted(idx) > norm_thr) then
           indices(k) = idx
           k=k+1
         endif
@@ -587,11 +479,17 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
       endif
 
       do i=1,fullinteresting(0)
-        fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i))
+        do k=1,N_int
+          fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
+          fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
+        enddo
       enddo
 
       do i=1,interesting(0)
-        minilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,interesting(i))
+        do k=1,N_int
+          minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
+          minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
+        enddo
       enddo
 
       do s2=s1,2
@@ -678,12 +576,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
   double precision :: delta_E, val, Hii, w, tmp, alpha_h_psi
   double precision, external :: diag_H_mat_elem_fock
   double precision :: E_shift
-
-  logical, external :: detEq
-  double precision, allocatable :: values(:)
-  integer, allocatable          :: keys(:,:)
-  integer                       :: nkeys
   double precision :: s_weight(N_states,N_states)
+  PROVIDE dominant_dets_of_cfgs N_dominant_dets_of_cfgs
   do jstate=1,N_states
     do istate=1,N_states
       s_weight(istate,jstate) = dsqrt(selection_weight(istate)*selection_weight(jstate))
@@ -700,9 +594,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
   call apply_holes(psi_det_generators(1,1,i_generator), s1, h1, s2, h2, mask, ok, N_int)
   E_shift = 0.d0
 
-  if (h0_type == 'SOP') then
+  if (h0_type == 'CFG') then
-    j = det_to_occ_pattern(i_generator)
+    j = det_to_configuration(i_generator)
-    E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
+    E_shift = psi_det_Hii(i_generator) - psi_configuration_Hii(j)
   endif
 
   do p1=1,mo_num
@@ -735,6 +629,12 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       if(bannedOrb(p2, s2)) cycle
       if(banned(p1,p2)) cycle
 
+      if(pseudo_sym)then
+        if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
+          w = 0.d0
+        endif
+      endif
+
       val = maxval(abs(mat(1:N_states, p1, p2)))
       if( val == 0d0) cycle
       call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
@@ -761,14 +661,67 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         if (.not.is_a_1h1p(det)) cycle
       endif
 
+      if (seniority_max >= 0) then
+        integer :: s
+        s = 0
+        do k=1,N_int
+          s = s + popcnt(ieor(det(k,1),det(k,2)))
+        enddo
+
+        if (s > seniority_max) cycle
+      endif
+
+
+      integer :: degree
+      logical :: do_cycle
+      if (excitation_max >= 0) then
+        do_cycle = .True.
+        if (excitation_ref == 1) then
+          call get_excitation_degree(HF_bitmask,det(1,1),degree,N_int)
+          do_cycle = do_cycle .and. (degree > excitation_max)
+        else if (excitation_ref == 2) then
+          do k=1,N_dominant_dets_of_cfgs
+            call get_excitation_degree(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
+            do_cycle = do_cycle .and. (degree > excitation_max)
+          enddo
+        endif
+        if (do_cycle) cycle
+      endif
+
+
+      if (excitation_alpha_max >= 0) then
+        do_cycle = .True.
+        if (excitation_ref == 1) then
+          call get_excitation_degree_spin(HF_bitmask,det(1,1),degree,N_int)
+          do_cycle = do_cycle .and. (degree > excitation_max)
+        else if (excitation_ref == 2) then
+          do k=1,N_dominant_dets_of_cfgs
+            call get_excitation_degree_spin(dominant_dets_of_cfgs(1,1,k),det(1,1),degree,N_int)
+            do_cycle = do_cycle .and. (degree > excitation_alpha_max)
+          enddo
+        endif
+        if (do_cycle) cycle
+      endif
+
+
+      if (excitation_beta_max >= 0) then
+        do_cycle = .True.
+        if (excitation_ref == 1) then
+          call get_excitation_degree_spin(HF_bitmask,det(1,2),degree,N_int)
+          do_cycle = do_cycle .and. (degree > excitation_max)
+        else if (excitation_ref == 2) then
+          do k=1,N_dominant_dets_of_cfgs
+            call get_excitation_degree(dominant_dets_of_cfgs(1,2,k),det(1,2),degree,N_int)
+            do_cycle = do_cycle .and. (degree > excitation_beta_max)
+          enddo
+        endif
+        if (do_cycle) cycle
+      endif
+
       Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
 
       w = 0d0
 
-!      integer(bit_kind) :: occ(N_int,2), n
-!      call occ_pattern_of_det(det,occ,N_int)
-!      call occ_pattern_to_dets_size(occ,n,elec_alpha_num,N_int)
-
       e_pert = 0.d0
       coef = 0.d0
       logical :: do_diag
@@ -792,11 +745,11 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         endif
       enddo
 
-      do_diag = sum(dabs(coef)) > 0.001d0
+      do_diag = sum(dabs(coef)) > 0.001d0 .and. N_states > 1
 
       double precision :: eigvalues(N_states+1)
       double precision :: work(1+6*(N_states+1)+2*(N_states+1)**2)
-      integer :: iwork(3+5*(N_states+1)), info, k ,n
+      integer :: iwork(3+5*(N_states+1)), info, k 
 
       if (do_diag) then
         double precision :: pt2_matrix(N_states+1,N_states+1)
@@ -822,6 +775,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       endif
 
 
+
 !      ! Gram-Schmidt using input overlap matrix
 !      do istate=1,N_states
 !        do jstate=1,istate-1
@@ -834,12 +788,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 
         alpha_h_psi = mat(istate, p1, p2)
 
-        do jstate=1,N_states
+        pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate)
-          pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate)
+        pt2_data % variance(istate)  = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi
-        enddo
+        pt2_data % pt2(istate)       = pt2_data % pt2(istate)      + e_pert(istate)
-
-        pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi
-        pt2_data % pt2(istate)      += e_pert(istate)
 
 !!!DEBUG
 !        delta_E = E0(istate) - Hii + E_shift
@@ -864,42 +815,44 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 
           case(5)
             ! Variance selection
-!            w = w - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)
+            if (h0_type == 'CFG') then
-            w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
+              w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate)) & 
-!            do jstate=1,N_states
+                / c0_weight(istate)
-!              if (istate == jstate) cycle
+            else
-!              w = w + dabs(alpha_h_psi*mat(jstate,p1,p2)) * s_weight(istate,jstate)
+              w = min(w, - alpha_h_psi * alpha_h_psi * s_weight(istate,istate))
-!            enddo
+            endif
 
           case(6)
-!            w = w - coef(istate) * coef(istate) * s_weight(istate,istate)
+            if (h0_type == 'CFG') then
-            w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
+              w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate)) &
-!            do jstate=1,N_states
+                / c0_weight(istate)
-!              if (istate == jstate) cycle
+            else
-!              w = w + dabs(coef(istate)*coef(jstate)) * s_weight(istate,jstate)
+              w = min(w,- coef(istate) * coef(istate) * s_weight(istate,istate))
-!            enddo
+            endif
 
           case default
             ! Energy selection
-!            w = w + e_pert(istate) * s_weight(istate,istate)
+            if (h0_type == 'CFG') then
-            w = min(w, e_pert(istate) * s_weight(istate,istate))
+              w = min(w, e_pert(istate) * s_weight(istate,istate)) / c0_weight(istate)
-!            do jstate=1,N_states
+            else
-!              if (istate == jstate) cycle
+              w = min(w, e_pert(istate) * s_weight(istate,istate))
-!              w = w + dabs(X(istate)*X(jstate)) * s_weight(istate,jstate)
+            endif
-!            enddo
 
         end select
       end do
 
 
-      if(pseudo_sym)then
+      integer(bit_kind) :: occ(N_int,2), n
-        if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
+      if (h0_type == 'CFG') then
-          w = 0.d0
+        do k=1,N_int
-        endif
+          occ(k,1) = ieor(det(k,1),det(k,2))
+          occ(k,2) = iand(det(k,1),det(k,2))
+        enddo
+        call configuration_to_dets_size(occ,n,elec_alpha_num,N_int)
+        n = max(n,1)
+        w *= dsqrt(dble(n))
       endif
 
-!      w = dble(n) * w
-
       if(w <= buf%mini) then
         call add_to_selection_buffer(buf, det, w)
       end if
@@ -1675,7 +1628,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
           phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
           hij = mo_two_e_integral(p1, p2, h1, h2) * phase
         end if
-        mat(:, p1, p2) += coefs(:) * hij
+        mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
       end do
     end do
   else ! AA BB
@@ -1692,7 +1645,7 @@ subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
         else
           hij = (mo_two_e_integral(p1, p2, puti, putj) -  mo_two_e_integral(p2, p1, puti, putj))* get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
         end if
-        mat(:, puti, putj) += coefs(:) * hij
+        mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
       end do
     end do
   end if
@@ -1751,18 +1704,18 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
       do putj=1, hfix-1
         if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
         hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
-        tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
+        tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
       end do
       do putj=hfix+1, mo_num
         if(lbanned(putj, ma) .or. banned(putj, puti,bant)) cycle
         hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
-        tmp_row(1:N_states,putj) += hij * coefs(1:N_states)
+        tmp_row(1:N_states,putj) = tmp_row(1:N_states,putj) + hij * coefs(1:N_states)
       end do
 
       if(ma == 1) then
-        mat(1:N_states,1:mo_num,puti) += tmp_row(1:N_states,1:mo_num)
+        mat(1:N_states,1:mo_num,puti) = mat(1:N_states,1:mo_num,puti) + tmp_row(1:N_states,1:mo_num)
       else
-        mat(1:N_states,puti,1:mo_num) += tmp_row(1:N_states,1:mo_num)
+        mat(1:N_states,puti,1:mo_num) = mat(1:N_states,puti,1:mo_num) + tmp_row(1:N_states,1:mo_num)
       end if
     end if
 
@@ -1776,22 +1729,22 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
       putj = p1
       if(.not. banned(putj,puti,bant)) then
         hij = mo_two_e_integral(p2,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
-        tmp_row(:,puti) += hij * coefs(:)
+        tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
       end if
 
       putj = p2
       if(.not. banned(putj,puti,bant)) then
         hij = mo_two_e_integral(p1,pfix,hfix,puti) * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
-        tmp_row2(:,puti) += hij * coefs(:)
+        tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
       end if
     end do
 
     if(mi == 1) then
-      mat(:,:,p1) += tmp_row(:,:)
+      mat(:,:,p1) = mat(:,:,p1) + tmp_row(:,:)
-      mat(:,:,p2) += tmp_row2(:,:)
+      mat(:,:,p2) = mat(:,:,p2) + tmp_row2(:,:)
     else
-      mat(:,p1,:) += tmp_row(:,:)
+      mat(:,p1,:) = mat(:,p1,:) + tmp_row(:,:)
-      mat(:,p2,:) += tmp_row2(:,:)
+      mat(:,p2,:) = mat(:,p2,:) + tmp_row2(:,:)
     end if
   else
     if(p(0,ma) == 3) then
@@ -1804,16 +1757,16 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
         do putj=1,hfix-1
           if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
           hij = (mo_two_e_integral(p1, p2, putj, hfix)-mo_two_e_integral(p2,p1,putj,hfix)) * get_phase_bi(phasemask, ma, ma, putj, p1, hfix, p2, N_int)
-          tmp_row(:,putj) += hij * coefs(:)
+          tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
         end do
         do putj=hfix+1,mo_num
           if(lbanned(putj,ma) .or. banned(puti,putj,1)) cycle
           hij = (mo_two_e_integral(p1, p2, hfix, putj)-mo_two_e_integral(p2,p1,hfix,putj)) * get_phase_bi(phasemask, ma, ma, hfix, p1, putj, p2, N_int)
-          tmp_row(:,putj) += hij * coefs(:)
+          tmp_row(:,putj) = tmp_row(:,putj) + hij * coefs(:)
         end do
 
-        mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
+        mat(:, :puti-1, puti) = mat(:, :puti-1, puti) + tmp_row(:,:puti-1)
-        mat(:, puti, puti:) += tmp_row(:,puti:)
+        mat(:, puti, puti:) = mat(:, puti, puti:) + tmp_row(:,puti:)
       end do
     else
       hfix = h(1,mi)
@@ -1827,19 +1780,19 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
         putj = p2
         if(.not. banned(puti,putj,1)) then
           hij = mo_two_e_integral(pfix, p1, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
-          tmp_row(:,puti) += hij * coefs(:)
+          tmp_row(:,puti) = tmp_row(:,puti) + hij * coefs(:)
         end if
 
         putj = p1
         if(.not. banned(puti,putj,1)) then
           hij = mo_two_e_integral(pfix, p2, hfix, puti) * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
-          tmp_row2(:,puti) += hij * coefs(:)
+          tmp_row2(:,puti) = tmp_row2(:,puti) + hij * coefs(:)
         end if
       end do
-      mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
+      mat(:,:p2-1,p2) = mat(:,:p2-1,p2) + tmp_row(:,:p2-1)
-      mat(:,p2,p2:) += tmp_row(:,p2:)
+      mat(:,p2,p2:) = mat(:,p2,p2:) + tmp_row(:,p2:)
-      mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
+      mat(:,:p1-1,p1) = mat(:,:p1-1,p1) + tmp_row2(:,:p1-1)
-      mat(:,p1,p1:) += tmp_row2(:,p1:)
+      mat(:,p1,p1:) = mat(:,p1,p1:) + tmp_row2(:,p1:)
     end if
   end if
   deallocate(lbanned)
@@ -1862,7 +1815,7 @@ subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
         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)
         call i_h_j(gen, det, N_int, hij)
-        mat(:, p1, p2) += coefs(:) * hij
+        mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
       end do
     end do
 end
@@ -1915,9 +1868,9 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
 
         hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2, N_int)
         if(ma == 1) then
-          mat(:, putj, puti) += coefs(:) * hij
+          mat(:, putj, puti) = mat(:, putj, puti) + coefs(:) * hij
         else
-          mat(:, puti, putj) += coefs(:) * hij
+          mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
         end if
       end do
     else
@@ -1933,7 +1886,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
           p1 = p(turn2(i), 1)
 
           hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2,N_int)
-          mat(:, puti, putj) += coefs(:) * hij
+          mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
         end do
       end do
     end if
@@ -1953,7 +1906,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
         p1 = p(i1, ma)
         p2 = p(i2, ma)
         hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, ma, ma, h1, p1, h2, p2,N_int)
-        mat(:, puti, putj) += coefs(:) * hij
+        mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
       end do
       end do
     else if(tip == 3) then
@@ -1967,7 +1920,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
         p2 = p(i, ma)
 
         hij = mo_two_e_integral(p1, p2, h1, h2) * get_phase_bi(phasemask, mi, ma, h1, p1, h2, p2,N_int)
-        mat(:, min(puti, putj), max(puti, putj)) += coefs(:) * hij
+        mat(:, min(puti, putj), max(puti, putj)) = mat(:, min(puti, putj), max(puti, putj)) + coefs(:) * hij
       end do
     else ! tip == 4
       puti = p(1, sp)
@@ -1978,7 +1931,7 @@ subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p,
         h1 = h(1, mi)
         h2 = h(2, mi)
         hij = (mo_two_e_integral(p1, p2, h1, h2) - mo_two_e_integral(p2,p1, h1, h2)) * get_phase_bi(phasemask, mi, mi, h1, p1, h2, p2,N_int)
-        mat(:, puti, putj) += coefs(:) * hij
+        mat(:, puti, putj) = mat(:, puti, putj) + coefs(:) * hij
       end if
     end if
   end if

src/cipsi/selection_buffer.irp.f

@@ -175,7 +175,7 @@ subroutine make_selection_buffer_s2(b)
   ! Sort
   integer, allocatable           :: iorder(:)
   integer*8, allocatable         :: bit_tmp(:)
-  integer*8, external            :: occ_pattern_search_key
+  integer*8, external            :: configuration_search_key
   integer(bit_kind), allocatable :: tmp_array(:,:,:)
   logical, allocatable           :: duplicate(:)
 
@@ -193,7 +193,7 @@ subroutine make_selection_buffer_s2(b)
       o(k,2,i) = iand(b%det(k,1,i), b%det(k,2,i))
     enddo
     iorder(i) = i
-    bit_tmp(i) = occ_pattern_search_key(o(1,1,i),N_int)
+    bit_tmp(i) = configuration_search_key(o(1,1,i),N_int)
   enddo
 
   deallocate(b%det)
@@ -279,7 +279,7 @@ subroutine make_selection_buffer_s2(b)
   ! Create determinants
   n_d = 0
   do i=1,n_p
-    call occ_pattern_to_dets_size(o(1,1,i),sze,elec_alpha_num,N_int)
+    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
@@ -295,8 +295,8 @@ subroutine make_selection_buffer_s2(b)
   k=1
   do i=1,n_p
     n=n_d
-    call occ_pattern_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
+    call configuration_to_dets_size(o(1,1,i),n,elec_alpha_num,N_int)
-    call occ_pattern_to_dets(o(1,1,i),b%det(1,1,k),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

src/cipsi/selection_weight.irp.f

@@ -0,0 +1,134 @@
+BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Weights adjusted along the selection to make the PT2 contributions
+ ! of each state coincide.
+ END_DOC
+ pt2_match_weight(:) = 1.d0
+END_PROVIDER
+
+
+
+BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Weights adjusted along the selection to make the variances
+ ! of each state coincide.
+ END_DOC
+ variance_match_weight(:) = 1.d0
+END_PROVIDER
+
+
+
+subroutine update_pt2_and_variance_weights(pt2_data, N_st)
+  implicit none
+  use selection_types
+  BEGIN_DOC
+! Updates the PT2- and Variance- matching weights.
+  END_DOC
+  integer, intent(in)          :: N_st
+  type(pt2_type), intent(in)   :: pt2_data
+  double precision             :: pt2(N_st)
+  double precision             :: variance(N_st)
+
+  double precision :: avg, element, dt, x
+  integer          :: k
+  pt2(:)      = pt2_data % pt2(:)
+  variance(:) = pt2_data % variance(:)
+
+  avg = sum(pt2(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
+
+  dt = 8.d0 !* selection_factor
+  do k=1,N_st
+    element = exp(dt*(pt2(k)/avg - 1.d0))
+    element = min(2.0d0 , element)
+    element = max(0.5d0 , element)
+    pt2_match_weight(k) *= element
+  enddo
+
+
+  avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
+
+  do k=1,N_st
+    element = exp(dt*(variance(k)/avg -1.d0))
+    element = min(2.0d0 , element)
+    element = max(0.5d0 , element)
+    variance_match_weight(k) *= element
+  enddo
+
+  if (N_det < 100) then
+    ! For tiny wave functions, weights are 1.d0
+    pt2_match_weight(:) = 1.d0
+    variance_match_weight(:) = 1.d0
+  endif
+
+  threshold_davidson_pt2 = min(1.d-6, &
+     max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) )
+
+  SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2
+end
+
+
+
+
+BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
+   implicit none
+   BEGIN_DOC
+   ! Weights used in the selection criterion
+   END_DOC
+   select case (weight_selection)
+
+     case (0)
+      print *,  'Using input weights in selection'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * state_average_weight(1:N_states)
+
+     case (1)
+      print *,  'Using 1/c_max^2 weight in selection'
+      selection_weight(1:N_states) = c0_weight(1:N_states)
+
+     case (2)
+      print *,  'Using pt2-matching weight in selection'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
+      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+
+     case (3)
+      print *,  'Using variance-matching weight in selection'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
+     case (4)
+      print *,  'Using variance- and pt2-matching weights in selection'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states))
+      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
+     case (5)
+      print *,  'Using variance-matching weight in selection'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
+     case (6)
+      print *,  'Using CI coefficient-based selection'
+      selection_weight(1:N_states) = c0_weight(1:N_states)
+
+     case (7)
+      print *,  'Input weights multiplied by variance- and pt2-matching'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * sqrt(variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)) * state_average_weight(1:N_states)
+      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
+     case (8)
+      print *,  'Input weights multiplied by pt2-matching'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) * state_average_weight(1:N_states)
+      print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+
+     case (9)
+      print *,  'Input weights multiplied by variance-matching'
+      selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * state_average_weight(1:N_states)
+      print *, '# var weight ', real(variance_match_weight(:),4)
+
+    end select
+     print *, '# Total weight ', real(selection_weight(:),4)
+
+END_PROVIDER
+

src/cipsi/slave_cipsi.irp.f

@@ -4,7 +4,7 @@ subroutine run_slave_cipsi
 ! Helper program for distributed parallelism
   END_DOC
 
-  call omp_set_nested(.false.)
+  call omp_set_max_active_levels(1)
   distributed_davidson = .False.
   read_wf = .False.
   SOFT_TOUCH read_wf distributed_davidson
@@ -100,7 +100,7 @@ subroutine run_slave_main
       IRP_IF MPI_DEBUG
         call mpi_print('zmq_get_dvector threshold_generators')
       IRP_ENDIF
-      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
       IRP_IF MPI_DEBUG
         call mpi_print('zmq_get_dvector energy')
       IRP_ENDIF
@@ -122,7 +122,7 @@ subroutine run_slave_main
       IRP_ENDIF
       if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
       pt2_e0_denominator(1:N_states) = energy(1:N_states)
-      TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight
+      TOUCH pt2_e0_denominator state_average_weight threshold_generators selection_weight psi_det psi_coef
 
       if (mpi_master) then
         print *,  'N_det', N_det
@@ -171,9 +171,9 @@ subroutine run_slave_main
       call write_double(6,(t1-t0),'Broadcast time')
 
       !---
-      call omp_set_nested(.True.)
+      call omp_set_max_active_levels(8)
       call davidson_slave_tcp(0)
-      call omp_set_nested(.False.)
+      call omp_set_max_active_levels(1)
       print *,  mpi_rank, ': Davidson done'
       !---
 
@@ -212,7 +212,7 @@ subroutine run_slave_main
       IRP_IF MPI_DEBUG
         call mpi_print('zmq_get_dvector threshold_generators')
       IRP_ENDIF
-      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) cycle
+      if (zmq_get_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) cycle
       IRP_IF MPI_DEBUG
         call mpi_print('zmq_get_dvector energy')
       IRP_ENDIF
@@ -230,7 +230,8 @@ subroutine run_slave_main
       IRP_ENDIF
       if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
       pt2_e0_denominator(1:N_states) = energy(1:N_states)
-      SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight
+      SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight psi_det psi_coef N_det_generators N_det_selectors
+
 
       call wall_time(t1)
       call write_double(6,(t1-t0),'Broadcast time')
@@ -296,11 +297,17 @@ subroutine run_slave_main
             print *,  'Number of threads', nproc_target
           endif
 
-          if (h0_type == 'SOP') then
+          if (h0_type == 'CFG') then
-            PROVIDE det_to_occ_pattern
+            PROVIDE det_to_configuration
           endif
 
-          PROVIDE global_selection_buffer 
+          PROVIDE global_selection_buffer pt2_N_teeth pt2_F N_det_generators
+          PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
+          PROVIDE psi_bilinear_matrix_rows psi_det_sorted_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 psi_det_sorted
+          PROVIDE psi_det_hii selection_weight pseudo_sym pt2_min_parallel_tasks
+
           if (mpi_master) then
             print *,  'Running PT2'
           endif

src/cipsi/stochastic_cipsi.irp.f

@@ -92,7 +92,7 @@ subroutine run_stochastic_cipsi
 
     call write_double(6,correlation_energy_ratio, 'Correlation ratio')
     call print_summary(psi_energy_with_nucl_rep, &
-       pt2_data, pt2_data_err, N_det,N_occ_pattern,N_states,psi_s2)
+       pt2_data, pt2_data_err, N_det,N_configuration,N_states,psi_s2)
 
     call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
 
@@ -104,7 +104,9 @@ subroutine run_stochastic_cipsi
 
     ! Add selected determinants
     call copy_H_apply_buffer_to_wf()
-!    call save_wavefunction
+    if (save_wf_after_selection) then
+      call save_wavefunction
+    endif
 
     PROVIDE  psi_coef
     PROVIDE  psi_det
@@ -131,7 +133,7 @@ subroutine run_stochastic_cipsi
 
     call save_energy(psi_energy_with_nucl_rep, pt2_data % pt2)
     call print_summary(psi_energy_with_nucl_rep, &
-       pt2_data , pt2_data_err, N_det, N_occ_pattern, N_states, psi_s2)
+       pt2_data , pt2_data_err, N_det, N_configuration, N_states, psi_s2)
     call save_iterations(psi_energy_with_nucl_rep(1:N_states),pt2_data % rpt2,N_det)
     call print_extrapolated_energy()
   endif

src/cipsi/zmq_selection.irp.f

@@ -48,7 +48,7 @@ subroutine ZMQ_selection(N_in, pt2_data)
     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_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
+    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
     call create_selection_buffer(N, N*2, b)

src/cis/20.cis.bats

@@ -129,7 +129,8 @@ function run() {
 
 @test "[Cu(NH3)4]2+" { # 29.7711s  3.45478m
   [[ -n ${TRAVIS} ]] && skip
-  run  cu_nh3_4_2plus.ezfio -1862.97958709248 -1862.92454796197 -1862.91130872182
+  run  cu_nh3_4_2plus.ezfio -1862.97958885180 -1862.92457657404 -1862.91134959451
+
 }
 
 @test "SO2" { # 32.092s 1.47785m

src/cis/cis.irp.f

@@ -79,6 +79,6 @@ subroutine run
   call ezfio_set_cis_energy(CI_energy)
   psi_coef = ci_eigenvectors
   SOFT_TOUCH psi_coef
-  call save_wavefunction
+  call save_wavefunction_truncated(1.d-12)
 
 end

src/cisd/30.cisd.bats

@@ -110,7 +110,8 @@ function run() {
   [[ -n $TRAVIS ]] && skip
   qp set_file cu_nh3_4_2plus.ezfio
   qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
-  run -1862.98611018932    -1862.68751252590     
+  run -1862.98689579931  -1862.6883044626563
+
 }
 
 @test "ClF" { # 30.3225s

src/csf/NEED

@@ -0,0 +1 @@
+determinants