9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00

Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

This commit is contained in:
Anthony Scemama 2019-11-19 17:56:51 +01:00
commit 2e600b5737
125 changed files with 11587 additions and 1982 deletions

View File

@ -1,8 +1,12 @@
# Quantum Package 2.0 # Quantum Package 2.1
<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250"> <img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
[![DOI](https://zenodo.org/badge/167513335.svg)](https://zenodo.org/badge/latestdoi/167513335)
[*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\ [*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\
Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\ Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
[J. Chem. Theory Comput. 2019, 15, 6, 3591-3609](https://doi.org/10.1021/acs.jctc.9b00176)\ [J. Chem. Theory Comput. 2019, 15, 6, 3591-3609](https://doi.org/10.1021/acs.jctc.9b00176)\

41
TODO
View File

@ -2,16 +2,8 @@
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele * Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
# Web/doc
* Creer une page web pas trop degueu et la mettre ici : http://lcpq.github.io/quantum_package
* Creer une page avec la liste de tous les exectuables
# Exterieur # Exterieur
* Molden format : http://cheminf.cmbi.ru.nl/molden/molden_format.html : read+write. Thomas est dessus
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP * 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) * Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
* Format Fchk (gaussian) * Format Fchk (gaussian)
@ -24,51 +16,22 @@
# User doc: # User doc:
* Videos:
+) RHF
* Renvoyer a la doc des modules : c'est pour les programmeurs au depart!
* Mettre le mp2 comme exercice * Mettre le mp2 comme exercice
* Interfaces : molden/fcidump * Interfaces : molden/fcidump
* Natural orbitals
* Parameters for Hartree-Fock
* Parameters for Davidson
* Running in parallel
# Programmers doc: # Programmers doc:
* Example : Simple Hartree-Fock program from scratch * Example : Simple Hartree-Fock program from scratch
* Examples : subroutine example_module * Examples : subroutine example_module
# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
# Config file for Cray # Config file for Cray
# EZFIO sans fork
Refaire les benchmarks
# Documentation de qpsh
# Documentation de /etc # Documentation de /etc
# Toto
Re-design de qp command
Doc: plugins et qp_plugins
Ajouter les symetries dans devel Ajouter les symetries dans devel
<<<<<<< HEAD
Compiler ezfio avec openmp
# Parallelize i_H_psi
=======
# Parallelize i_H_psi
<<<<<<< HEAD
=======
>>>>>>> minor_modifs
IMPORTANT: IMPORTANT:
Davidson Diagonalization Davidson Diagonalization

73
configure vendored
View File

@ -3,11 +3,32 @@
# Quantum Package configuration script # Quantum Package configuration script
# #
unset CC
unset CXX
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1 TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
eval set -- "$TEMP" eval set -- "$TEMP"
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )" export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
echo "QP_ROOT="$QP_ROOT echo "QP_ROOT="$QP_ROOT
unset CC
unset CCXX
# When updating version, update also etc files
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"
EZFIO_URL="https://gitlab.com/scemama/EZFIO/-/archive/v1.6.1/EZFIO-v1.6.1.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/v1.7.6/irpf90-v1.7.6.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"
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz"
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
function help() function help()
@ -183,9 +204,7 @@ for PACKAGE in ${PACKAGES} ; do
if [[ ${PACKAGE} = ninja ]] ; then if [[ ${PACKAGE} = ninja ]] ; then
download \ download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
"https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip" \
"${QP_ROOT}"/external/ninja.zip
execute << EOF execute << EOF
rm -f "\${QP_ROOT}"/bin/ninja rm -f "\${QP_ROOT}"/bin/ninja
unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
@ -194,9 +213,7 @@ EOF
elif [[ ${PACKAGE} = gmp ]] ; then elif [[ ${PACKAGE} = gmp ]] ; then
download \ download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
"ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2" \
"${QP_ROOT}"/external/gmp.tar.bz2
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --bzip2 --extract --file gmp.tar.bz2 tar --bzip2 --extract --file gmp.tar.bz2
@ -208,9 +225,7 @@ EOF
elif [[ ${PACKAGE} = libcap ]] ; then elif [[ ${PACKAGE} = libcap ]] ; then
download \ download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
"https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz" \
"${QP_ROOT}"/external/libcap.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file libcap.tar.gz tar --gunzip --extract --file libcap.tar.gz
@ -221,9 +236,7 @@ EOF
elif [[ ${PACKAGE} = bwrap ]] ; then elif [[ ${PACKAGE} = bwrap ]] ; then
download \ download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
"https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" \
"${QP_ROOT}"/external/bwrap.tar.xz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --xz --extract --file bwrap.tar.xz tar --xz --extract --file bwrap.tar.xz
@ -236,9 +249,7 @@ EOF
elif [[ ${PACKAGE} = irpf90 ]] ; then elif [[ ${PACKAGE} = irpf90 ]] ; then
# When changing version of irpf90, don't forget to update etc/irpf90.rc # When changing version of irpf90, don't forget to update etc/irpf90.rc
download \ download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
"https://gitlab.com/scemama/irpf90/-/archive/v1.7.5/irpf90-v1.7.5.tar.gz" \
"${QP_ROOT}"/external/irpf90.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file irpf90.tar.gz tar --gunzip --extract --file irpf90.tar.gz
@ -250,9 +261,7 @@ EOF
elif [[ ${PACKAGE} = zeromq ]] ; then elif [[ ${PACKAGE} = zeromq ]] ; then
download \ download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
"https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz" \
"${QP_ROOT}"/external/zeromq.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zeromq.tar.gz tar --gunzip --extract --file zeromq.tar.gz
@ -266,9 +275,7 @@ EOF
elif [[ ${PACKAGE} = f77zmq ]] ; then elif [[ ${PACKAGE} = f77zmq ]] ; then
download \ download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
"https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz" \
"${QP_ROOT}"/external/f77_zmq.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file f77_zmq.tar.gz tar --gunzip --extract --file f77_zmq.tar.gz
@ -284,9 +291,7 @@ EOF
elif [[ ${PACKAGE} = ocaml ]] ; then elif [[ ${PACKAGE} = ocaml ]] ; then
download \ download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
"https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh" \
"${QP_ROOT}"/external/opam_installer.sh
if [[ -n ${TRAVIS} ]] ; then if [[ -n ${TRAVIS} ]] ; then
# Special commands for Travis CI # Special commands for Travis CI
@ -338,9 +343,7 @@ EOF
elif [[ ${PACKAGE} = ezfio ]] ; then elif [[ ${PACKAGE} = ezfio ]] ; then
download \ download ${EZFIO_URL} "${QP_ROOT}"/external/ezfio.tar.gz
"https://gitlab.com/scemama/EZFIO/-/archive/v1.4.0/EZFIO-v1.4.0.tar.gz" \
"${QP_ROOT}"/external/ezfio.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file ezfio.tar.gz tar --gunzip --extract --file ezfio.tar.gz
@ -351,9 +354,7 @@ EOF
elif [[ ${PACKAGE} = zlib ]] ; then elif [[ ${PACKAGE} = zlib ]] ; then
download \ download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
"https://www.zlib.net/zlib-1.2.11.tar.gz" \
"${QP_ROOT}"/external/zlib.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zlib.tar.gz tar --gunzip --extract --file zlib.tar.gz
@ -366,9 +367,7 @@ EOF
elif [[ ${PACKAGE} = docopt ]] ; then elif [[ ${PACKAGE} = docopt ]] ; then
download \ download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
"https://github.com/docopt/docopt/archive/0.6.2.tar.gz" \
"${QP_ROOT}"/external/docopt.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file docopt.tar.gz tar --gunzip --extract --file docopt.tar.gz
@ -379,9 +378,7 @@ EOF
elif [[ ${PACKAGE} = resultsFile ]] ; then elif [[ ${PACKAGE} = resultsFile ]] ; then
download \ download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
"https://gitlab.com/scemama/resultsFile/-/archive/master/resultsFile-master.tar.gz" \
"${QP_ROOT}"/external/resultsFile.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file resultsFile.tar.gz tar --gunzip --extract --file resultsFile.tar.gz
@ -391,9 +388,7 @@ EOF
elif [[ ${PACKAGE} = bats ]] ; then elif [[ ${PACKAGE} = bats ]] ; then
download \ download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
"https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz" \
"${QP_ROOT}"/external/bats.tar.gz
execute << EOF execute << EOF
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar -zxf bats.tar.gz tar -zxf bats.tar.gz

View File

@ -8,6 +8,16 @@ S 1
S 1 S 1
1 0.0360000 1.0000000 1 0.0360000 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
S 1
1 0.8600000000E-01 0.1000000000E+01
LITHIUM LITHIUM
S 6 S 6
1 642.4189200 0.0021426 1 642.4189200 0.0021426

View File

@ -1,14 +1,27 @@
HYDROGEN HYDROGEN
S 3 S 3
1 18.7311370 0.03349460 1 0.1873113696E+02 0.3349460434E-01
2 2.8253937 0.23472695 2 0.2825394365E+01 0.2347269535E+00
3 0.6401217 0.81375733 3 0.6401216923E+00 0.8137573261E+00
S 1 S 1
1 0.1612778 1.0000000 1 0.1612777588E+00 1.0000000
S 1 S 1
1 0.0360000 1.0000000 1 0.3600000000E-01 0.1000000000E+01
P 1 P 1
1 1.1000000 1.0000000 1 0.1100000000E+01 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
S 1
1 0.8600000000E-01 0.1000000000E+01
P 1
1 0.1100000000E+01 1.0000000
LITHIUM LITHIUM
S 6 S 6

View File

@ -1,3 +1,19 @@
HYDROGEN
S 3
1 0.1873113696E+02 0.3349460434E-01
2 0.2825394365E+01 0.2347269535E+00
3 0.6401216923E+00 0.8137573261E+00
S 1
1 0.1612777588E+00 1.0000000
HELIUM
S 3
1 0.3842163400E+02 0.4013973935E-01
2 0.5778030000E+01 0.2612460970E+00
3 0.1241774000E+01 0.7931846246E+00
S 1
1 0.2979640000E+00 1.0000000
LITHIUM LITHIUM
S 6 S 6
1 642.4189200 0.0021426 1 642.4189200 0.0021426

View File

@ -14,6 +14,18 @@ P 1
P 1 P 1
1 0.3750000 1.0000000 1 0.3750000 1.0000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
P 1
1 0.750 1.000000
LITHIUM LITHIUM
S 6 S 6
1 900.4600000 0.00228704 1 900.4600000 0.00228704

View File

@ -1,3 +1,23 @@
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
LITHIUM LITHIUM
S 6 S 6
1 900.4600000 0.00228704 1 900.4600000 0.00228704

View File

@ -1,3 +1,23 @@
HYDROGEN
S 3
1 33.86500 0.0254938
2 5.094790 0.190373
3 1.158790 0.852161
S 1
1 0.325840 1.000000
S 1
1 0.102741 1.000000
HELIUM
S 3
1 98.12430 0.0287452
2 14.76890 0.208061
3 3.318830 0.837635
S 1
1 0.874047 1.000000
S 1
1 0.244564 1.000000
LITHIUM LITHIUM
S 6 S 6
1 900.4600000 0.00228704 1 900.4600000 0.00228704

View File

@ -1,3 +1,19 @@
HYDROGEN
S 3
1 18.7311370 0.03349460
2 2.8253937 0.23472695
3 0.6401217 0.81375733
S 1
1 0.1612778 1.0000000
HELIUM
S 3
1 38.4216340 0.0237660
2 5.7780300 0.1546790
3 1.2417740 0.4696300
S 1
1 0.2979640 1.0000000
LITHIUM LITHIUM
S 6 S 6
1 642.4189200 0.0021426 1 642.4189200 0.0021426

View File

@ -92,52 +92,58 @@ F 1
1 0.0816000 1.0000000 1 0.0816000 1.0000000
BERYLLIUM BERYLLIUM
S 9 S 11
1 6863.0000000 0.0002360 1 6.863000E+03 2.360000E-04
2 1030.0000000 0.0018260 2 1.030000E+03 1.826000E-03
3 234.7000000 0.0094520 3 2.347000E+02 9.452000E-03
4 66.5600000 0.0379570 4 6.656000E+01 3.795700E-02
5 21.6900000 0.1199650 5 2.169000E+01 1.199650E-01
6 7.7340000 0.2821620 6 7.734000E+00 2.821620E-01
7 2.9160000 0.4274040 7 2.916000E+00 4.274040E-01
8 1.1300000 0.2662780 8 1.130000E+00 2.662780E-01
9 0.1101000 -0.0072750 9 2.577000E-01 1.819300E-02
S 9 10 1.101000E-01 -7.275000E-03
1 6863.0000000 -0.0000430 11 4.409000E-02 1.903000E-03
2 1030.0000000 -0.0003330 S 11
3 234.7000000 -0.0017360 1 6.863000E+03 -4.300000E-05
4 66.5600000 -0.0070120 2 1.030000E+03 -3.330000E-04
5 21.6900000 -0.0231260 3 2.347000E+02 -1.736000E-03
6 7.7340000 -0.0581380 4 6.656000E+01 -7.012000E-03
7 2.9160000 -0.1145560 5 2.169000E+01 -2.312600E-02
8 1.1300000 -0.1359080 6 7.734000E+00 -5.813800E-02
9 0.1101000 0.5774410 7 2.916000E+00 -1.145560E-01
8 1.130000E+00 -1.359080E-01
9 2.577000E-01 2.280260E-01
10 1.101000E-01 5.774410E-01
11 4.409000E-02 3.178730E-01
S 1 S 1
1 0.2577000 1.0000000 1 2.577000E-01 1.000000E+00
S 1 S 1
1 0.0440900 1.0000000 1 4.409000E-02 1.000000E+00
S 1 S 1
1 0.0150300 1.0000000 1 1.470000E-02 1.000000E+00
P 3 P 5
1 7.4360000 0.0107360 1 7.436000E+00 1.073600E-02
2 1.5770000 0.0628540 2 1.577000E+00 6.285400E-02
3 0.4352000 0.2481800 3 4.352000E-01 2.481800E-01
4 1.438000E-01 5.236990E-01
5 4.994000E-02 3.534250E-01
P 1 P 1
1 0.1438000 1.0000000 1 1.438000E-01 1.000000E+00
P 1 P 1
1 0.0499400 1.0000000 1 4.994000E-02 1.000000E+00
P 1 P 1
1 0.0070600 1.0000000 1 9.300000E-03 1.000000E+00
D 1 D 1
1 0.3480000 1.0000000 1 3.493000E-01 1.000000E+00
D 1 D 1
1 0.1803000 1.0000000 1 1.724000E-01 1.000000E+00
D 1 D 1
1 0.0654000 1.0000000 1 5.880000E-02 1.000000E+00
F 1 F 1
1 0.3250000 1.0000000 1 3.423000E-01 1.0000000
F 1 F 1
1 0.1533000 1.0000000 1 1.188000E-01 1.000000E+00
BORON BORON
S 8 S 8

View File

@ -1,4 +1,14 @@
%%% ARXIV TO BE UPDATED %%% %%% ARXIV TO BE UPDATED %%%
@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}
}
@article{Hollett2019Aug, @article{Hollett2019Aug,
author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois}, author = {Hollett, Joshua W. and Loos, Pierre-Fran{\c{c}}ois},
title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}}, title = {{Capturing static and dynamic correlation with $\Delta \text{NO}$-MP2 and $\Delta \text{NO}$-CCSD}},
@ -9,20 +19,23 @@
url = {https://arxiv.org/abs/1908.09914} url = {https://arxiv.org/abs/1908.09914}
} }
@article{Giner2019Jul, %%%% PUBLISHED PAPERS
@article{Giner2019Oct,
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\c{c}}ois}, 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}}, title = {{Chemically accurate excitation energies with small basis sets}},
journal = {arXiv}, journal = {J. Chem. Phys.},
volume = {151},
number = {14},
pages = {144118},
year = {2019}, year = {2019},
month = {Jul}, month = {Oct},
eprint = {1907.01245}, issn = {0021-9606},
url = {https://arxiv.org/abs/1907.01245} publisher = {American Institute of Physics},
doi = {10.1063/1.5122976}
} }
%%%% PUBLISHED PAPERS
@article{Burton2019Sep, @article{Burton2019Sep,
author = {Burton, Hugh G. A. and Thom, Alex J. W.}, author = {Burton, Hugh G. A. and Thom, Alex J. W.},
title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}}, title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}},

View File

@ -115,7 +115,7 @@ create an |EZFIO| database with the 6-31G basis set:
.. code:: bash .. code:: bash
qp create_ezfio -b "6-31G" hcn.xyz -o hcn qp create_ezfio -b "6-31g" hcn.xyz -o hcn
The EZFIO database now contains data relative to the nuclear coordinates The EZFIO database now contains data relative to the nuclear coordinates
and the atomic basis set: and the atomic basis set:

View File

@ -1,7 +1,7 @@
# Configuration of IRPF90 package # Configuration of IRPF90 package
# Set the path of IRPF90 here: # Set the path of IRPF90 here:
export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.5 export IRPF90_PATH=${QP_ROOT}/external/irpf90-v1.7.6
export PATH=${PATH}:${IRPF90_PATH}/bin export PATH=${PATH}:${IRPF90_PATH}/bin
export IRPF90=${IRPF90_PATH}/bin/irpf90 export IRPF90=${IRPF90_PATH}/bin/irpf90

View File

@ -6,10 +6,6 @@ module Bitmasks : sig
type t = type t =
{ n_int : N_int_number.t; { n_int : N_int_number.t;
bit_kind : Bit_kind.t; bit_kind : Bit_kind.t;
n_mask_gen : Bitmask_number.t;
generators : int64 array;
n_mask_cas : Bitmask_number.t;
cas : int64 array;
} [@@deriving sexp] } [@@deriving sexp]
;; ;;
val read : unit -> t option val read : unit -> t option
@ -18,12 +14,7 @@ end = struct
type t = type t =
{ n_int : N_int_number.t; { n_int : N_int_number.t;
bit_kind : Bit_kind.t; bit_kind : Bit_kind.t;
n_mask_gen : Bitmask_number.t;
generators : int64 array;
n_mask_cas : Bitmask_number.t;
cas : int64 array;
} [@@deriving sexp] } [@@deriving sexp]
;;
let get_default = Qpackage.get_ezfio_default "bitmasks";; let get_default = Qpackage.get_ezfio_default "bitmasks";;
@ -36,7 +27,6 @@ end = struct
; ;
Ezfio.get_bitmasks_n_int () Ezfio.get_bitmasks_n_int ()
|> N_int_number.of_int |> N_int_number.of_int
;;
let read_bit_kind () = let read_bit_kind () =
if not (Ezfio.has_bitmasks_bit_kind ()) then if not (Ezfio.has_bitmasks_bit_kind ()) then
@ -46,89 +36,12 @@ end = struct
; ;
Ezfio.get_bitmasks_bit_kind () Ezfio.get_bitmasks_bit_kind ()
|> Bit_kind.of_int |> Bit_kind.of_int
;;
let read_n_mask_gen () =
if not (Ezfio.has_bitmasks_n_mask_gen ()) then
Ezfio.set_bitmasks_n_mask_gen 1
;
Ezfio.get_bitmasks_n_mask_gen ()
|> Bitmask_number.of_int
;;
let full_mask n_int =
let range = "[1-"^
(string_of_int (Ezfio.get_mo_basis_mo_num ()))^"]"
in
MO_class.create_active range
|> MO_class.to_bitlist n_int
;;
let read_generators () =
if not (Ezfio.has_bitmasks_generators ()) then
begin
let n_int =
read_n_int ()
in
let act =
full_mask n_int
in
let result = [ act ; act ; act ; act ; act ; act ]
|> List.map (fun x ->
let y = Bitlist.to_int64_list x in y@y )
|> List.concat
in
let generators = Ezfio.ezfio_array_of_list ~rank:4
~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
in
Ezfio.set_bitmasks_generators generators
end;
Ezfio.get_bitmasks_generators ()
|> Ezfio.flattened_ezfio
;;
let read_n_mask_cas () =
if not (Ezfio.has_bitmasks_n_mask_cas ()) then
Ezfio.set_bitmasks_n_mask_cas 1
;
Ezfio.get_bitmasks_n_mask_cas ()
|> Bitmask_number.of_int
;;
let read_cas () =
if not (Ezfio.has_bitmasks_cas ()) then
begin
let n_int =
read_n_int ()
in
let act =
full_mask n_int
in
let result = [ act ; act ]
|> List.map (fun x ->
let y = Bitlist.to_int64_list x in y@y )
|> List.concat
in
let cas = Ezfio.ezfio_array_of_list ~rank:3
~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
in
Ezfio.set_bitmasks_cas cas
end;
Ezfio.get_bitmasks_cas ()
|> Ezfio.flattened_ezfio
;;
let read () = let read () =
if (Ezfio.has_mo_basis_mo_num ()) then if (Ezfio.has_mo_basis_mo_num ()) then
Some Some
{ n_int = read_n_int (); { n_int = read_n_int ();
bit_kind = read_bit_kind (); bit_kind = read_bit_kind ();
n_mask_gen = read_n_mask_gen ();
generators = read_generators ();
n_mask_cas = read_n_mask_cas ();
cas = read_cas ();
} }
else else
None None
@ -138,21 +51,9 @@ end = struct
Printf.sprintf " Printf.sprintf "
n_int = %s n_int = %s
bit_kind = %s bit_kind = %s
n_mask_gen = %s
generators = %s
n_mask_cas = %s
cas = %s
" "
(N_int_number.to_string b.n_int) (N_int_number.to_string b.n_int)
(Bit_kind.to_string b.bit_kind) (Bit_kind.to_string b.bit_kind)
(Bitmask_number.to_string b.n_mask_gen)
(Array.to_list b.generators
|> List.map (fun x-> Int64.to_string x)
|> String.concat ", ")
(Bitmask_number.to_string b.n_mask_cas)
(Array.to_list b.cas
|> List.map (fun x-> Int64.to_string x)
|> String.concat ", ")
end end

View File

@ -15,7 +15,7 @@ module Determinants_by_hand : sig
state_average_weight : Positive_float.t array; state_average_weight : Positive_float.t array;
} [@@deriving sexp] } [@@deriving sexp]
val read : ?full:bool -> unit -> t option val read : ?full:bool -> unit -> t option
val write : t -> unit val write : ?force:bool -> t -> unit
val to_string : t -> string val to_string : t -> string
val to_rst : t -> Rst_string.t val to_rst : t -> Rst_string.t
val of_rst : Rst_string.t -> t option val of_rst : Rst_string.t -> t option
@ -318,22 +318,23 @@ end = struct
None None
;; ;;
let write { n_int ; let write ?(force=false)
bit_kind ; { n_int ;
n_det ; bit_kind ;
n_det_qp_edit ; n_det ;
expected_s2 ; n_det_qp_edit ;
psi_coef ; expected_s2 ;
psi_det ; psi_coef ;
n_states ; psi_det ;
state_average_weight ; n_states ;
} = state_average_weight ;
} =
write_n_int n_int ; write_n_int n_int ;
write_bit_kind bit_kind; write_bit_kind bit_kind;
write_n_det n_det; write_n_det n_det;
write_n_states n_states; write_n_states n_states;
write_expected_s2 expected_s2; write_expected_s2 expected_s2;
if n_det <= n_det_qp_edit then if force || (n_det <= n_det_qp_edit) then
begin begin
write_n_det_qp_edit n_det; write_n_det_qp_edit n_det;
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ; write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
@ -596,7 +597,7 @@ psi_det = %s
let new_det = let new_det =
{ det with n_det = (Det_number.of_int n_det_new) } { det with n_det = (Det_number.of_int n_det_new) }
in in
write new_det write ~force:true new_det
;; ;;
let extract_state istate = let extract_state istate =
@ -628,7 +629,7 @@ psi_det = %s
let new_det = let new_det =
{ det with n_states = (States_number.of_int 1) } { det with n_states = (States_number.of_int 1) }
in in
write new_det write ~force:true new_det
;; ;;
let extract_states range = let extract_states range =
@ -665,6 +666,7 @@ psi_det = %s
det.psi_coef.(!state_shift+i) <- det.psi_coef.(!state_shift+i) <-
det.psi_coef.(i+ishift) det.psi_coef.(i+ishift)
done done
; Printf.printf "OK\n%!" ;
end; end;
state_shift := !state_shift + n_det state_shift := !state_shift + n_det
) sorted_list ) sorted_list
@ -672,7 +674,7 @@ psi_det = %s
let new_det = let new_det =
{ det with n_states = (States_number.of_int @@ List.length sorted_list) } { det with n_states = (States_number.of_int @@ List.length sorted_list) }
in in
write new_det write ~force:true new_det
;; ;;
end end

View File

@ -175,7 +175,7 @@ nucl_coord = %s
nucl_num nucl_num
) :: ( ) :: (
List.init nucl_num (fun i-> List.init nucl_num (fun i->
Printf.sprintf " %-3s %d %s" Printf.sprintf " %-3s %3d %s"
(b.nucl_label.(i) |> Element.to_string) (b.nucl_label.(i) |> Element.to_string)
(b.nucl_charge.(i) |> Charge.to_int ) (b.nucl_charge.(i) |> Charge.to_int )
(b.nucl_coord.(i) |> Point3d.to_string ~units:Units.Angstrom) ) (b.nucl_coord.(i) |> Point3d.to_string ~units:Units.Angstrom) )

View File

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

View File

@ -106,96 +106,6 @@ let set ~core ~inact ~act ~virt ~del =
MO_class.to_string virt |> print_endline ; MO_class.to_string virt |> print_endline ;
MO_class.to_string del |> print_endline ; MO_class.to_string del |> print_endline ;
(* Create masks *)
let ia = Excitation.create_single inact act
and aa = Excitation.create_single act act
and av = Excitation.create_single act virt
in
let single_excitations = [ ia ; aa ; av ]
|> List.map (fun z ->
let open Excitation in
match z with
| Single (x,y) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
MO_class.to_bitlist n_int (Particle.to_mo_class y) )
| Double _ -> assert false
)
and double_excitations = [
Excitation.double_of_singles ia ia ;
Excitation.double_of_singles ia aa ;
Excitation.double_of_singles ia av ;
Excitation.double_of_singles aa aa ;
Excitation.double_of_singles aa av ;
Excitation.double_of_singles av av ]
|> List.map (fun x ->
let open Excitation in
match x with
| Single _ -> assert false
| Double (x,y,z,t) ->
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
MO_class.to_bitlist n_int (Particle.to_mo_class y) ,
MO_class.to_bitlist n_int (Hole.to_mo_class z),
MO_class.to_bitlist n_int (Particle.to_mo_class t) )
)
in
let extract_hole (h,_) = h
and extract_particle (_,p) = p
and extract_hole1 (h,_,_,_) = h
and extract_particle1 (_,p,_,_) = p
and extract_hole2 (_,_,h,_) = h
and extract_particle2 (_,_,_,p) = p
in
let init = Bitlist.zero n_int in
let result = [
List.map extract_hole single_excitations
|> List.fold_left Bitlist.or_operator init;
List.map extract_particle single_excitations
|> List.fold_left Bitlist.or_operator init;
List.map extract_hole1 double_excitations
|> List.fold_left Bitlist.or_operator init;
List.map extract_particle1 double_excitations
|> List.fold_left Bitlist.or_operator init;
List.map extract_hole2 double_excitations
|> List.fold_left Bitlist.or_operator init;
List.map extract_particle2 double_excitations
|> List.fold_left Bitlist.or_operator init;
]
in
(* Debug masks in output
List.iter ~f:(fun x-> print_endline (Bitlist.to_string x)) result;
*)
(* Write masks *)
let result =
List.map (fun x ->
let y = Bitlist.to_int64_list x in y@y )
result
|> List.concat
in
Ezfio.set_bitmasks_n_int (N_int_number.to_int n_int);
Ezfio.set_bitmasks_bit_kind 8;
Ezfio.set_bitmasks_n_mask_gen 1;
Ezfio.ezfio_array_of_list ~rank:4 ~dim:([| (N_int_number.to_int n_int) ; 2; 6; 1|]) ~data:result
|> Ezfio.set_bitmasks_generators ;
let result =
let open Excitation in
match aa with
| Double _ -> assert false
| Single (x,y) ->
Bitlist.to_int64_list
( MO_class.to_bitlist n_int ( Hole.to_mo_class x) ) @
Bitlist.to_int64_list
( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
in
Ezfio.set_bitmasks_n_mask_cas 1;
Ezfio.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|> Ezfio.set_bitmasks_cas;
let data = let data =
Array.to_list mo_class Array.to_list mo_class
|> List.map (fun x -> match x with |> List.map (fun x -> match x with

View File

@ -10,7 +10,6 @@ let localport = 42379
let in_time_sum = ref 1.e-9 let in_time_sum = ref 1.e-9
and in_size_sum = ref 0. and in_size_sum = ref 0.
let () = let () =
let open Command_line in let open Command_line in
begin begin

View File

@ -78,9 +78,6 @@ let input_data = "
| _ -> raise (Invalid_argument \"Bit_kind should be (1|2|4|8).\") | _ -> raise (Invalid_argument \"Bit_kind should be (1|2|4|8).\")
end; end;
* Bitmask_number : int
assert (x > 0) ;
* MO_coef : float * MO_coef : float
* MO_occ : float * MO_occ : float

View File

@ -839,21 +839,6 @@ if __name__ == "__main__":
l_module = d_binaries.keys() l_module = d_binaries.keys()
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
# C h e c k _ c o h e r e n c y #
# ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
for module in dict_root_path.values():
if module not in d_binaries:
l_msg = ["{0} is a root module but does not contain a main file.",
"- Create it in {0}",
"- Or delete {0} `qp_module uninstall {0}`",
"- Or install a module that needs {0} with a main "]
print "\n".join(l_msg).format(module.rel)
sys.exit(1)
# ~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~ #
# G l o b a l _ b u i l d # # G l o b a l _ b u i l d #
# ~#~#~#~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~#~#~#~ #

View File

@ -120,7 +120,7 @@ let set str s =
match s with match s with
{write} {write}
| Electrons -> write Electrons.(of_rst, write) s | Electrons -> write Electrons.(of_rst, write) s
| Determinants_by_hand -> write Determinants_by_hand.(of_rst, write) s | Determinants_by_hand -> write Determinants_by_hand.(of_rst, write ~force:false) s
| Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s | Nuclei_by_hand -> write Nuclei_by_hand.(of_rst, write) s
| Ao_basis -> () (* TODO *) | Ao_basis -> () (* TODO *)
| Mo_basis -> () (* TODO *) | Mo_basis -> () (* TODO *)

View File

@ -64,7 +64,7 @@
enddo enddo
! Ga-Kr ! Ga-Kr
do i = 31, 36 do i = 31, 100
alpha_knowles(i) = 7.d0 alpha_knowles(i) = 7.d0
enddo enddo

View File

@ -3,28 +3,28 @@ integer function number_of_holes(key_in)
BEGIN_DOC BEGIN_DOC
! Function that returns the number of holes in the inact space ! Function that returns the number of holes in the inact space
! !
! popcnt( ! popcnt(
! xor( ! xor(
! iand( ! iand(
! reunion_of_core_inact_bitmask(1,1), ! reunion_of_core_inact_bitmask(1,1),
! xor( ! xor(
! key_in(1,1), ! key_in(1,1),
! iand( ! iand(
! key_in(1,1), ! key_in(1,1),
! cas_bitmask(1,1,1)) ! act_bitmask(1,1))
! ) ! )
! ), ! ),
! reunion_of_core_inact_bitmask(1,1)) ) ! reunion_of_core_inact_bitmask(1,1)) )
! !
! (key_in && cas_bitmask) ! (key_in && act_bitmask)
! +---------------------+ ! +---------------------+
! electrons in cas xor key_in ! electrons in cas xor key_in
! +---------------------------------+ ! +---------------------------------+
! electrons outside of cas && reunion_of_core_inact_bitmask ! electrons outside of cas && reunion_of_core_inact_bitmask
! +------------------------------------------------------------------+ ! +------------------------------------------------------------------+
! electrons in the core/inact space xor reunion_of_core_inact_bitmask ! electrons in the core/inact space xor reunion_of_core_inact_bitmask
! +---------------------------------------------------------------------------------+ ! +---------------------------------------------------------------------------------+
! holes ! holes
END_DOC END_DOC
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
@ -33,74 +33,32 @@ integer function number_of_holes(key_in)
if(N_int == 1)then if(N_int == 1)then
number_of_holes = number_of_holes & number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )
else if(N_int == 2)then else if(N_int == 2)then
number_of_holes = number_of_holes & number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) )
else if(N_int == 3)then else if(N_int == 3)then
number_of_holes = number_of_holes & number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) )
else if(N_int == 4)then else if(N_int == 4)then
number_of_holes = number_of_holes & number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2)))), reunion_of_core_inact_bitmask(4,2)) )
else if(N_int == 5)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )
else if(N_int == 6)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )
else if(N_int == 7)then
number_of_holes = number_of_holes &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) )
else else
do i = 1, N_int do i = 1, N_int
number_of_holes = number_of_holes & number_of_holes = number_of_holes &
@ -111,11 +69,11 @@ integer function number_of_holes(key_in)
xor( & xor( &
key_in(i,1), & ! MOs of key_in not in the CAS key_in(i,1), & ! MOs of key_in not in the CAS
iand( & ! MOs of key_in in the CAS iand( & ! MOs of key_in in the CAS
key_in(i,1), cas_bitmask(i,1,1) & key_in(i,1), act_bitmask(i,1) &
) & ) &
) & ) &
), reunion_of_core_inact_bitmask(i,1)) ) & ), reunion_of_core_inact_bitmask(i,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) ) + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2)))), reunion_of_core_inact_bitmask(i,2)) )
enddo enddo
endif endif
end end
@ -131,97 +89,37 @@ integer function number_of_particles(key_in)
number_of_particles= 0 number_of_particles= 0
if(N_int == 1)then if(N_int == 1)then
number_of_particles= number_of_particles & number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) )) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ))
else if(N_int == 2)then else if(N_int == 2)then
number_of_particles= number_of_particles & number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) + popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) )
else if(N_int == 3)then else if(N_int == 3)then
number_of_particles= number_of_particles & number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) )) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) )) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) )) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) )) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) )) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) + popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ))
else if(N_int == 4)then else if(N_int == 4)then
number_of_particles= number_of_particles & number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1))), virt_bitmask(4,1) ) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) + popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2))), virt_bitmask(4,2) ) )
else if(N_int == 5)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) )
else if(N_int == 6)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) )
else if(N_int == 7)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) )
else if(N_int == 8)then
number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) &
+ popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) &
+ popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) )
else else
do i = 1, N_int do i = 1, N_int
number_of_particles= number_of_particles & number_of_particles= number_of_particles &
+ popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) & + popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1))), virt_bitmask(i,1) )) &
+ popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) ) + popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2))), virt_bitmask(i,2) ))
enddo enddo
endif endif
end end
@ -230,7 +128,7 @@ logical function is_a_two_holes_two_particles(key_in)
BEGIN_DOC BEGIN_DOC
! logical function that returns True if the determinant 'key_in' ! logical function that returns True if the determinant 'key_in'
! belongs to the 2h-2p excitation class of the DDCI space ! belongs to the 2h-2p excitation class of the DDCI space
! this is calculated using the CAS_bitmask that defines the active ! this is calculated using the act_bitmask that defines the active
! orbital space, the inact_bitmasl that defines the inactive oribital space ! orbital space, the inact_bitmasl that defines the inactive oribital space
! and the virt_bitmask that defines the virtual orbital space ! and the virt_bitmask that defines the virtual orbital space
END_DOC END_DOC
@ -246,174 +144,62 @@ logical function is_a_two_holes_two_particles(key_in)
i_diff = 0 i_diff = 0
if(N_int == 1)then if(N_int == 1)then
i_diff = i_diff & i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) )
else if(N_int == 2)then else if(N_int == 2)then
i_diff = i_diff & i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) )) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) + popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ))
else if(N_int == 3)then else if(N_int == 3)then
i_diff = i_diff & i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) + popcnt( iand( xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) )
else if(N_int == 4)then else if(N_int == 4)then
i_diff = i_diff & i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) & + popcnt( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) & + popcnt( iand( xor(key_in(2,1),iand(key_in(2,1),act_bitmask(2,1))), virt_bitmask(2,1) ) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) & + popcnt( iand( xor(key_in(2,2),iand(key_in(2,2),act_bitmask(2,2))), virt_bitmask(2,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),act_bitmask(3,2)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) & + popcnt( iand( xor(key_in(3,1),iand(key_in(3,1),act_bitmask(3,1))), virt_bitmask(3,1) ) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) & + popcnt( iand( xor(key_in(4,2),iand(key_in(3,2),act_bitmask(3,2))), virt_bitmask(3,2) ) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) & + popcnt( iand( xor(key_in(4,1),iand(key_in(4,1),act_bitmask(4,1))), virt_bitmask(4,1) ) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) + popcnt( iand( xor(key_in(4,2),iand(key_in(4,2),act_bitmask(4,2))), virt_bitmask(4,2) ) )
else if(N_int == 5)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) )
else if(N_int == 6)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) )
else if(N_int == 7)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) )
else if(N_int == 8)then
i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,1), xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1)))), reunion_of_core_inact_bitmask(2,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(2,2), xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1)))), reunion_of_core_inact_bitmask(2,2)) ) &
+ popcnt( iand( iand( xor(key_in(2,1),iand(key_in(2,1),cas_bitmask(2,1,1))), virt_bitmask(2,1) ), virt_bitmask(2,1)) ) &
+ popcnt( iand( iand( xor(key_in(2,2),iand(key_in(2,2),cas_bitmask(2,2,1))), virt_bitmask(2,2) ), virt_bitmask(2,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,1), xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1)))), reunion_of_core_inact_bitmask(3,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(3,2), xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1)))), reunion_of_core_inact_bitmask(3,2)) ) &
+ popcnt( iand( iand( xor(key_in(3,1),iand(key_in(3,1),cas_bitmask(3,1,1))), virt_bitmask(3,1) ), virt_bitmask(3,1)) ) &
+ popcnt( iand( iand( xor(key_in(3,2),iand(key_in(3,2),cas_bitmask(3,2,1))), virt_bitmask(3,2) ), virt_bitmask(3,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,1), xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1)))), reunion_of_core_inact_bitmask(4,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(4,2), xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1)))), reunion_of_core_inact_bitmask(4,2)) ) &
+ popcnt( iand( iand( xor(key_in(4,1),iand(key_in(4,1),cas_bitmask(4,1,1))), virt_bitmask(4,1) ), virt_bitmask(4,1)) ) &
+ popcnt( iand( iand( xor(key_in(4,2),iand(key_in(4,2),cas_bitmask(4,2,1))), virt_bitmask(4,2) ), virt_bitmask(4,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,1), xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1)))), reunion_of_core_inact_bitmask(5,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(5,2), xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1)))), reunion_of_core_inact_bitmask(5,2)) ) &
+ popcnt( iand( iand( xor(key_in(5,1),iand(key_in(5,1),cas_bitmask(5,1,1))), virt_bitmask(5,1) ), virt_bitmask(5,1)) ) &
+ popcnt( iand( iand( xor(key_in(5,2),iand(key_in(5,2),cas_bitmask(5,2,1))), virt_bitmask(5,2) ), virt_bitmask(5,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,1), xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1)))), reunion_of_core_inact_bitmask(6,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(6,2), xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1)))), reunion_of_core_inact_bitmask(6,2)) ) &
+ popcnt( iand( iand( xor(key_in(6,1),iand(key_in(6,1),cas_bitmask(6,1,1))), virt_bitmask(6,1) ), virt_bitmask(6,1)) ) &
+ popcnt( iand( iand( xor(key_in(6,2),iand(key_in(6,2),cas_bitmask(6,2,1))), virt_bitmask(6,2) ), virt_bitmask(6,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,1), xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1)))), reunion_of_core_inact_bitmask(7,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(7,2), xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1)))), reunion_of_core_inact_bitmask(7,2)) ) &
+ popcnt( iand( iand( xor(key_in(7,1),iand(key_in(7,1),cas_bitmask(7,1,1))), virt_bitmask(7,1) ), virt_bitmask(7,1)) ) &
+ popcnt( iand( iand( xor(key_in(7,2),iand(key_in(7,2),cas_bitmask(7,2,1))), virt_bitmask(7,2) ), virt_bitmask(7,2)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,1), xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1)))), reunion_of_core_inact_bitmask(8,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(8,2), xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1)))), reunion_of_core_inact_bitmask(8,2)) ) &
+ popcnt( iand( iand( xor(key_in(8,1),iand(key_in(8,1),cas_bitmask(8,1,1))), virt_bitmask(8,1) ), virt_bitmask(8,1)) ) &
+ popcnt( iand( iand( xor(key_in(8,2),iand(key_in(8,2),cas_bitmask(8,2,1))), virt_bitmask(8,2) ), virt_bitmask(8,2)) )
else else
do i = 1, N_int do i = 1, N_int
i_diff = i_diff & i_diff = i_diff &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1)))), reunion_of_core_inact_bitmask(i,1)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1)))), reunion_of_core_inact_bitmask(i,1)) ) &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1)))), reunion_of_core_inact_bitmask(i,2)) ) & + popcnt( xor( iand(reunion_of_core_inact_bitmask(i,2), xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2)))), reunion_of_core_inact_bitmask(i,2)) ) &
+ popcnt( iand( iand( xor(key_in(i,1),iand(key_in(i,1),cas_bitmask(i,1,1))), virt_bitmask(i,1) ), virt_bitmask(i,1)) ) & + popcnt( iand( xor(key_in(i,1),iand(key_in(i,1),act_bitmask(i,1))), virt_bitmask(i,1) )) &
+ popcnt( iand( iand( xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,2,1))), virt_bitmask(i,2) ), virt_bitmask(i,2)) ) + popcnt( iand( xor(key_in(i,2),iand(key_in(i,2),act_bitmask(i,2))), virt_bitmask(i,2) ))
enddo enddo
endif endif
is_a_two_holes_two_particles = (i_diff >3) is_a_two_holes_two_particles = (i_diff >3)
@ -434,8 +220,8 @@ integer function number_of_holes_verbose(key_in)
print*,'jey_in = ' print*,'jey_in = '
call debug_det(key_in,N_int) call debug_det(key_in,N_int)
number_of_holes_verbose = 0 number_of_holes_verbose = 0
key_tmp(1,1) = xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))) key_tmp(1,1) = xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))
key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1))) key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
call debug_det(key_tmp,N_int) call debug_det(key_tmp,N_int)
key_tmp(1,1) = iand(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1)) key_tmp(1,1) = iand(key_tmp(1,1),reunion_of_core_inact_bitmask(1,1))
key_tmp(1,2) = iand(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2)) key_tmp(1,2) = iand(key_tmp(1,2),reunion_of_core_inact_bitmask(1,2))
@ -446,8 +232,8 @@ integer function number_of_holes_verbose(key_in)
! number_of_holes_verbose = number_of_holes_verbose + popcnt(key_tmp(1,1)) & ! number_of_holes_verbose = number_of_holes_verbose + popcnt(key_tmp(1,1)) &
! + popcnt(key_tmp(1,2)) ! + popcnt(key_tmp(1,2))
number_of_holes_verbose = number_of_holes_verbose & number_of_holes_verbose = number_of_holes_verbose &
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1)))), reunion_of_core_inact_bitmask(1,1)) )& + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,1), xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1)))), reunion_of_core_inact_bitmask(1,1)) )&
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1)))), reunion_of_core_inact_bitmask(1,2)) ) + popcnt( xor( iand(reunion_of_core_inact_bitmask(1,2), xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2)))), reunion_of_core_inact_bitmask(1,2)) )
print*,'----------------------' print*,'----------------------'
end end
@ -464,8 +250,8 @@ integer function number_of_particles_verbose(key_in)
print*,'jey_in = ' print*,'jey_in = '
call debug_det(key_in,N_int) call debug_det(key_in,N_int)
number_of_particles_verbose = 0 number_of_particles_verbose = 0
key_tmp(1,1) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1))) key_tmp(1,1) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,1,1))) key_tmp(1,2) = xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,1)))
call debug_det(key_tmp,N_int) call debug_det(key_tmp,N_int)
key_tmp(1,1) = iand(key_tmp(1,2),virt_bitmask(1,2)) key_tmp(1,1) = iand(key_tmp(1,2),virt_bitmask(1,2))
key_tmp(1,2) = iand(key_tmp(1,2),virt_bitmask(1,2)) key_tmp(1,2) = iand(key_tmp(1,2),virt_bitmask(1,2))
@ -476,18 +262,16 @@ integer function number_of_particles_verbose(key_in)
! number_of_particles_verbose = number_of_particles_verbose + popcnt(key_tmp(1,1)) & ! number_of_particles_verbose = number_of_particles_verbose + popcnt(key_tmp(1,1)) &
! + popcnt(key_tmp(1,2)) ! + popcnt(key_tmp(1,2))
number_of_particles_verbose = number_of_particles_verbose & number_of_particles_verbose = number_of_particles_verbose &
+ popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),cas_bitmask(1,1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) & + popcnt( iand( iand( xor(key_in(1,1),iand(key_in(1,1),act_bitmask(1,1))), virt_bitmask(1,1) ), virt_bitmask(1,1)) ) &
+ popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),cas_bitmask(1,2,1))), virt_bitmask(1,2) ), virt_bitmask(1,2)) ) + popcnt( iand( iand( xor(key_in(1,2),iand(key_in(1,2),act_bitmask(1,2))), virt_bitmask(1,2) ), virt_bitmask(1,2)) )
end end
logical function is_a_1h1p(key_in) logical function is_a_1h1p(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes integer :: number_of_particles, number_of_holes
is_a_1h1p = .False.
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.1)then is_a_1h1p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 1)
is_a_1h1p = .True.
endif
end end
@ -495,10 +279,8 @@ logical function is_a_1h2p(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes integer :: number_of_particles, number_of_holes
is_a_1h2p = .False.
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.2)then is_a_1h2p = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 2)
is_a_1h2p = .True.
endif
end end
@ -506,10 +288,8 @@ logical function is_a_2h1p(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes integer :: number_of_particles, number_of_holes
is_a_2h1p = .False.
if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.1)then is_a_2h1p = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 1)
is_a_2h1p = .True.
endif
end end
@ -517,10 +297,8 @@ logical function is_a_1h(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes integer :: number_of_particles, number_of_holes
is_a_1h = .False.
if(number_of_holes(key_in).eq.1 .and. number_of_particles(key_in).eq.0)then is_a_1h = (number_of_holes(key_in) == 1) .and. (number_of_particles(key_in) == 0)
is_a_1h = .True.
endif
end end
@ -528,10 +306,8 @@ logical function is_a_1p(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes integer :: number_of_particles, number_of_holes
is_a_1p = .False.
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.1)then is_a_1p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 1)
is_a_1p = .True.
endif
end end
@ -539,10 +315,8 @@ logical function is_a_2p(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes integer :: number_of_particles, number_of_holes
is_a_2p = .False.
if(number_of_holes(key_in).eq.0 .and. number_of_particles(key_in).eq.2)then is_a_2p = (number_of_holes(key_in) == 0) .and. (number_of_particles(key_in) == 2)
is_a_2p = .True.
endif
end end
@ -550,10 +324,8 @@ logical function is_a_2h(key_in)
implicit none implicit none
integer(bit_kind), intent(in) :: key_in(N_int,2) integer(bit_kind), intent(in) :: key_in(N_int,2)
integer :: number_of_particles, number_of_holes integer :: number_of_particles, number_of_holes
is_a_2h = .False.
if(number_of_holes(key_in).eq.2 .and. number_of_particles(key_in).eq.0)then is_a_2h = (number_of_holes(key_in) == 2) .and. (number_of_particles(key_in) == 0)
is_a_2h = .True.
endif
end end

View File

@ -1,8 +1,4 @@
bitmasks bitmasks
N_int integer N_int integer
bit_kind integer bit_kind integer
N_mask_gen integer
generators integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,6,bitmasks_N_mask_gen)
N_mask_cas integer
cas integer*8 (bitmasks_N_int*bitmasks_bit_kind/8,2,bitmasks_N_mask_cas)

View File

@ -37,34 +37,34 @@ END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ] BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask_4, (N_int,4) ]
implicit none implicit none
integer :: i integer :: i
do i=1,N_int do i=1,N_int
full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,1) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,2) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,3) = full_ijkl_bitmask(i)
full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i) full_ijkl_bitmask_4(i,4) = full_ijkl_bitmask(i)
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ] BEGIN_PROVIDER [ integer(bit_kind), core_inact_act_bitmask_4, (N_int,4) ]
implicit none implicit none
integer :: i integer :: i
do i=1,N_int do i=1,N_int
core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,1) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,2) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,3) = reunion_of_core_inact_act_bitmask(i,1)
core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1) core_inact_act_bitmask_4(i,4) = reunion_of_core_inact_act_bitmask(i,1)
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ] BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask_4, (N_int,4) ]
implicit none implicit none
integer :: i integer :: i
do i=1,N_int do i=1,N_int
virt_bitmask_4(i,1) = virt_bitmask(i,1) virt_bitmask_4(i,1) = virt_bitmask(i,1)
virt_bitmask_4(i,2) = virt_bitmask(i,1) virt_bitmask_4(i,2) = virt_bitmask(i,1)
virt_bitmask_4(i,3) = virt_bitmask(i,1) virt_bitmask_4(i,3) = virt_bitmask(i,1)
virt_bitmask_4(i,4) = virt_bitmask(i,1) virt_bitmask_4(i,4) = virt_bitmask(i,1)
enddo enddo
END_PROVIDER END_PROVIDER
@ -81,7 +81,7 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
HF_bitmask = 0_bit_kind HF_bitmask = 0_bit_kind
do i=1,elec_alpha_num do i=1,elec_alpha_num
occ(i) = i occ(i) = i
enddo enddo
call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int) call list_to_bitstring( HF_bitmask(1,1), occ, elec_alpha_num, N_int)
! elec_alpha_num <= elec_beta_num, so occ is already OK. ! elec_alpha_num <= elec_beta_num, so occ is already OK.
@ -90,479 +90,153 @@ BEGIN_PROVIDER [ integer(bit_kind), HF_bitmask, (N_int,2)]
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), ref_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask ! Reference bit mask, used in Slater rules, chosen as Hartree-Fock bitmask
END_DOC END_DOC
ref_bitmask = HF_bitmask ref_bitmask = HF_bitmask
END_PROVIDER
BEGIN_PROVIDER [ integer, N_generators_bitmask ]
implicit none
BEGIN_DOC
! Number of bitmasks for generators
END_DOC
logical :: exists
PROVIDE ezfio_filename N_int
if (mpi_master) then
call ezfio_has_bitmasks_N_mask_gen(exists)
if (exists) then
call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask)
integer :: N_int_check
integer :: bit_kind_check
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
if (bit_kind_check /= bit_kind) then
print *, bit_kind_check, bit_kind
print *, 'Error: bit_kind is not correct in EZFIO file'
endif
call ezfio_get_bitmasks_N_int(N_int_check)
if (N_int_check /= N_int) then
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_generators_bitmask = 1
endif
ASSERT (N_generators_bitmask > 0)
call write_int(6,N_generators_bitmask,'N_generators_bitmask')
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( N_generators_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read N_generators_bitmask with MPI'
endif
IRP_ENDIF
END_PROVIDER
BEGIN_PROVIDER [ integer, N_generators_bitmask_restart ]
implicit none
BEGIN_DOC
! Number of bitmasks for generators
END_DOC
logical :: exists
PROVIDE ezfio_filename N_int
if (mpi_master) then
call ezfio_has_bitmasks_N_mask_gen(exists)
if (exists) then
call ezfio_get_bitmasks_N_mask_gen(N_generators_bitmask_restart)
integer :: N_int_check
integer :: bit_kind_check
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
if (bit_kind_check /= bit_kind) then
print *, bit_kind_check, bit_kind
print *, 'Error: bit_kind is not correct in EZFIO file'
endif
call ezfio_get_bitmasks_N_int(N_int_check)
if (N_int_check /= N_int) then
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_generators_bitmask_restart = 1
endif
ASSERT (N_generators_bitmask_restart > 0)
call write_int(6,N_generators_bitmask_restart,'N_generators_bitmask_restart')
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( N_generators_bitmask_restart, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read N_generators_bitmask_restart with MPI'
endif
IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6) ]
implicit none
BEGIN_DOC
! Bitmasks for generator determinants.
! (N_int, alpha/beta, hole/particle, generator).
!
! 3rd index is :
!
! * 1 : hole for single exc
!
! * 2 : particle for single exc
!
! * 3 : hole for 1st exc of double
!
! * 4 : particle for 1st exc of double
!
! * 5 : hole for 2nd exc of double
!
! * 6 : particle for 2nd exc of double
!
END_DOC
logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask_restart, (N_int,2,6,N_generators_bitmask_restart) ] integer :: ispin, i
implicit none do ispin=1,2
BEGIN_DOC
! Bitmasks for generator determinants.
! (N_int, alpha/beta, hole/particle, generator).
!
! 3rd index is :
!
! * 1 : hole for single exc
!
! * 2 : particle for single exc
!
! * 3 : hole for 1st exc of double
!
! * 4 : particle for 1st exc of double
!
! * 5 : hole for 2nd exc of double
!
! * 6 : particle for 2nd exc of double
!
END_DOC
logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask N_int
PROVIDE generators_bitmask_restart
if (mpi_master) then
call ezfio_has_bitmasks_generators(exists)
if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask_restart)
else
integer :: k, ispin
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
generators_bitmask_restart(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
enddo
enddo
enddo
endif
integer :: i
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int do i=1,N_int
generators_bitmask_restart(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_hole,k) ) generators_bitmask(i,ispin,s_hole ) = reunion_of_inact_act_bitmask(i,ispin)
generators_bitmask_restart(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,s_part,k) ) generators_bitmask(i,ispin,s_part ) = reunion_of_act_virt_bitmask(i,ispin)
generators_bitmask_restart(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole1,k) ) generators_bitmask(i,ispin,d_hole1) = reunion_of_inact_act_bitmask(i,ispin)
generators_bitmask_restart(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part1,k) ) generators_bitmask(i,ispin,d_part1) = reunion_of_act_virt_bitmask(i,ispin)
generators_bitmask_restart(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_hole2,k) ) generators_bitmask(i,ispin,d_hole2) = reunion_of_inact_act_bitmask(i,ispin)
generators_bitmask_restart(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask_restart(i,ispin,d_part2,k) ) generators_bitmask(i,ispin,d_part2) = reunion_of_act_virt_bitmask(i,ispin)
enddo enddo
enddo
enddo enddo
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( generators_bitmask_restart, N_int*2*6*N_generators_bitmask_restart, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read generators_bitmask_restart with MPI'
endif
IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)]
BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_bitmask) ] implicit none
implicit none BEGIN_DOC
BEGIN_DOC ! Reunion of the core and inactive and virtual bitmasks
! Bitmasks for generator determinants. END_DOC
! (N_int, alpha/beta, hole/particle, generator). integer :: i
! do i = 1, N_int
! 3rd index is : reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1))
! reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2))
! * 1 : hole for single exc
!
! * 2 : particle for single exc
!
! * 3 : hole for 1st exc of double
!
! * 4 : particle for 1st exc of double
!
! * 5 : hole for 2nd exc of double
!
! * 6 : particle for 2nd exc of double
!
END_DOC
logical :: exists
PROVIDE ezfio_filename full_ijkl_bitmask N_generators_bitmask
if (mpi_master) then
call ezfio_has_bitmasks_generators(exists)
if (exists) then
call ezfio_get_bitmasks_generators(generators_bitmask)
else
integer :: k, ispin, i
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask(i,ispin,s_hole ,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,s_part ,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_hole1,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_part1,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_hole2,k) = full_ijkl_bitmask(i)
generators_bitmask(i,ispin,d_part2,k) = full_ijkl_bitmask(i)
enddo
enddo
enddo
endif
do k=1,N_generators_bitmask
do ispin=1,2
do i=1,N_int
generators_bitmask(i,ispin,s_hole ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_hole,k) )
generators_bitmask(i,ispin,s_part ,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,s_part,k) )
generators_bitmask(i,ispin,d_hole1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole1,k) )
generators_bitmask(i,ispin,d_part1,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part1,k) )
generators_bitmask(i,ispin,d_hole2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_hole2,k) )
generators_bitmask(i,ispin,d_part2,k) = iand(full_ijkl_bitmask(i),generators_bitmask(i,ispin,d_part2,k) )
enddo
enddo
enddo
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( generators_bitmask, N_int*2*6*N_generators_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read generators_bitmask with MPI'
endif
IRP_ENDIF
END_PROVIDER
BEGIN_PROVIDER [ integer, N_cas_bitmask ]
implicit none
BEGIN_DOC
! Number of bitmasks for CAS
END_DOC
logical :: exists
PROVIDE ezfio_filename
PROVIDE N_cas_bitmask N_int
if (mpi_master) then
call ezfio_has_bitmasks_N_mask_cas(exists)
if (exists) then
call ezfio_get_bitmasks_N_mask_cas(N_cas_bitmask)
integer :: N_int_check
integer :: bit_kind_check
call ezfio_get_bitmasks_bit_kind(bit_kind_check)
if (bit_kind_check /= bit_kind) then
print *, bit_kind_check, bit_kind
print *, 'Error: bit_kind is not correct in EZFIO file'
endif
call ezfio_get_bitmasks_N_int(N_int_check)
if (N_int_check /= N_int) then
print *, N_int_check, N_int
print *, 'Error: N_int is not correct in EZFIO file'
endif
else
N_cas_bitmask = 1
endif
call write_int(6,N_cas_bitmask,'N_cas_bitmask')
endif
ASSERT (N_cas_bitmask > 0)
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( N_cas_bitmask, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read N_cas_bitmask with MPI'
endif
IRP_ENDIF
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
implicit none
BEGIN_DOC
! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
END_DOC
logical :: exists
integer :: i,i_part,i_gen,j,k
PROVIDE ezfio_filename generators_bitmask_restart full_ijkl_bitmask
PROVIDE n_generators_bitmask HF_bitmask
if (mpi_master) then
call ezfio_has_bitmasks_cas(exists)
if (exists) then
call ezfio_get_bitmasks_cas(cas_bitmask)
else
if(N_generators_bitmask == 1)then
do j=1, N_cas_bitmask
do i=1, N_int
cas_bitmask(i,1,j) = iand(not(HF_bitmask(i,1)),full_ijkl_bitmask(i))
cas_bitmask(i,2,j) = iand(not(HF_bitmask(i,2)),full_ijkl_bitmask(i))
enddo
enddo
else
i_part = 2
i_gen = 1
do j=1, N_cas_bitmask
do i=1, N_int
cas_bitmask(i,1,j) = generators_bitmask_restart(i,1,i_part,i_gen)
cas_bitmask(i,2,j) = generators_bitmask_restart(i,2,i_part,i_gen)
enddo
enddo
endif
endif
do i=1,N_cas_bitmask
do j = 1, N_cas_bitmask
do k=1,N_int
cas_bitmask(k,j,i) = iand(cas_bitmask(k,j,i),full_ijkl_bitmask(k))
enddo
enddo
enddo enddo
write(*,*) 'Read CAS bitmask'
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( cas_bitmask, N_int*2*N_cas_bitmask, MPI_BIT_KIND, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read cas_bitmask with MPI'
endif
IRP_ENDIF
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, n_core_inact_orb ]
implicit none
integer :: i
n_core_inact_orb = 0
do i = 1, N_int
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
enddo
ENd_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_core_inact_bitmask, (N_int,2)] BEGIN_PROVIDER [integer(bit_kind), reunion_of_inact_act_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the core and inactive and virtual bitmasks ! Reunion of the inactive and active bitmasks
END_DOC END_DOC
integer :: i integer :: i,j
do i = 1, N_int
reunion_of_core_inact_bitmask(i,1) = ior(core_bitmask(i,1),inact_bitmask(i,1)) do i = 1, N_int
reunion_of_core_inact_bitmask(i,2) = ior(core_bitmask(i,2),inact_bitmask(i,2)) reunion_of_inact_act_bitmask(i,1) = ior(inact_bitmask(i,1),act_bitmask(i,1))
enddo reunion_of_inact_act_bitmask(i,2) = ior(inact_bitmask(i,2),act_bitmask(i,2))
END_PROVIDER enddo
END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), reunion_of_act_virt_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the inactive and active bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_act_virt_bitmask(i,1) = ior(virt_bitmask(i,1),act_bitmask(i,1))
reunion_of_act_virt_bitmask(i,2) = ior(virt_bitmask(i,2),act_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)] BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the core, inactive and active bitmasks ! Reunion of the core, inactive and active bitmasks
END_DOC END_DOC
integer :: i,j integer :: i,j
do i = 1, N_int do i = 1, N_int
reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1)) reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2)) reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks ! Reunion of the inactive, active and virtual bitmasks
END_DOC END_DOC
integer :: i,j integer :: i,j
do i = 1, N_int do i = 1, N_int
reunion_of_bitmask(i,1) = ior(ior(cas_bitmask(i,1,1),inact_bitmask(i,1)),virt_bitmask(i,1)) reunion_of_bitmask(i,1) = ior(ior(act_bitmask(i,1),inact_bitmask(i,1)),virt_bitmask(i,1))
reunion_of_bitmask(i,2) = ior(ior(cas_bitmask(i,2,1),inact_bitmask(i,2)),virt_bitmask(i,2)) reunion_of_bitmask(i,2) = ior(ior(act_bitmask(i,2),inact_bitmask(i,2)),virt_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)] BEGIN_PROVIDER [ integer(bit_kind), inact_virt_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)] &BEGIN_PROVIDER [ integer(bit_kind), core_inact_virt_bitmask, (N_int,2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Reunion of the inactive and virtual bitmasks ! Reunion of the inactive and virtual bitmasks
END_DOC END_DOC
integer :: i,j integer :: i,j
do i = 1, N_int do i = 1, N_int
inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1)) inact_virt_bitmask(i,1) = ior(inact_bitmask(i,1),virt_bitmask(i,1))
inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2)) inact_virt_bitmask(i,2) = ior(inact_bitmask(i,2),virt_bitmask(i,2))
core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1)) core_inact_virt_bitmask(i,1) = ior(core_bitmask(i,1),inact_virt_bitmask(i,1))
core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2)) core_inact_virt_bitmask(i,2) = ior(core_bitmask(i,2),inact_virt_bitmask(i,2))
enddo enddo
END_PROVIDER
BEGIN_PROVIDER [ integer, i_bitmask_gen ]
implicit none
BEGIN_DOC
! Current bitmask for the generators
END_DOC
i_bitmask_gen = 1
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)] BEGIN_PROVIDER [ integer(bit_kind), unpaired_alpha_electrons, (N_int)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask ! Bitmask reprenting the unpaired alpha electrons in the HF_bitmask
END_DOC END_DOC
integer :: i integer :: i
unpaired_alpha_electrons = 0_bit_kind unpaired_alpha_electrons = 0_bit_kind
do i = 1, N_int do i = 1, N_int
unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2)) unpaired_alpha_electrons(i) = xor(HF_bitmask(i,1),HF_bitmask(i,2))
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
implicit none
integer :: i,j
do i = 1, N_int
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),cas_bitmask(i,1,1))
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),cas_bitmask(i,2,1))
enddo
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_cas_inact_bitmask, (N_int,2)]
implicit none
BEGIN_DOC
! Reunion of the inactive, active and virtual bitmasks
END_DOC
integer :: i,j
do i = 1, N_int
reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
enddo
END_PROVIDER
BEGIN_PROVIDER [integer, n_core_orb_allocate]
implicit none
n_core_orb_allocate = max(n_core_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_orb_allocate]
implicit none
n_inact_orb_allocate = max(n_inact_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, n_virt_orb_allocate]
implicit none
n_virt_orb_allocate = max(n_virt_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), closed_shell_ref_bitmask, (N_int,2)]
implicit none
integer :: i,j
do i = 1, N_int
closed_shell_ref_bitmask(i,1) = ior(ref_bitmask(i,1),act_bitmask(i,1))
closed_shell_ref_bitmask(i,2) = ior(ref_bitmask(i,2),act_bitmask(i,2))
enddo
END_PROVIDER

View File

@ -33,7 +33,7 @@ subroutine bitstring_to_list( string, list, n_elements, Nint)
use bitmasks use bitmasks
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Gives the inidices(+1) of the bits set to 1 in the bit string ! Gives the indices(+1) of the bits set to 1 in the bit string
END_DOC END_DOC
integer, intent(in) :: Nint integer, intent(in) :: Nint
integer(bit_kind), intent(in) :: string(Nint) integer(bit_kind), intent(in) :: string(Nint)
@ -213,3 +213,34 @@ subroutine print_spindet(string,Nint)
print *, trim(output(1)) print *, trim(output(1))
end end
logical function is_integer_in_string(bite,string,Nint)
use bitmasks
implicit none
integer, intent(in) :: bite,Nint
integer(bit_kind), intent(in) :: string(Nint)
integer(bit_kind) :: string_bite(Nint)
integer :: i,itot,itot_and
character*(2048) :: output(1)
string_bite = 0_bit_kind
call set_bit_to_integer(bite,string_bite,Nint)
itot = 0
itot_and = 0
is_integer_in_string = .False.
!print*,''
!print*,''
!print*,'bite = ',bite
!call bitstring_to_str( output(1), string_bite, Nint )
! print *, trim(output(1))
!call bitstring_to_str( output(1), string, Nint )
! print *, trim(output(1))
do i = 1, Nint
itot += popcnt(string(i))
itot_and += popcnt(ior(string(i),string_bite(i)))
enddo
!print*,'itot,itot_and',itot,itot_and
if(itot == itot_and)then
is_integer_in_string = .True.
endif
!pause
end

View File

@ -1,246 +1,415 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ integer, n_core_orb]
implicit none
BEGIN_DOC
! Number of core MOs
END_DOC
integer :: i
BEGIN_PROVIDER [ integer, n_core_orb] n_core_orb = 0
&BEGIN_PROVIDER [ integer, n_inact_orb ] do i = 1, mo_num
&BEGIN_PROVIDER [ integer, n_act_orb] if(mo_class(i) == 'Core')then
&BEGIN_PROVIDER [ integer, n_virt_orb ] n_core_orb += 1
&BEGIN_PROVIDER [ integer, n_del_orb ] endif
implicit none enddo
BEGIN_DOC
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods
! n_inact_orb : Number of inactive orbitals
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods
! n_virt_orb : Number of virtual orbitals
! list_inact : List of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods
! list_virt : List of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods
! list_inact_reverse : reverse list of inactive orbitals
! list_inact_reverse(i) = 0 ::> not an inactive
! list_inact_reverse(i) = k ::> IS the kth inactive
! list_virt_reverse : reverse list of virtual orbitals
! list_virt_reverse(i) = 0 ::> not an virtual
! list_virt_reverse(i) = k ::> IS the kth virtual
! list_act(i) = index of the ith active orbital
!
! list_act_reverse : reverse list of active orbitals
! list_act_reverse(i) = 0 ::> not an active
! list_act_reverse(i) = k ::> IS the kth active orbital
END_DOC
logical :: exists
integer :: j,i
n_core_orb = 0 call write_int(6,n_core_orb, 'Number of core MOs')
n_inact_orb = 0
n_act_orb = 0 END_PROVIDER
n_virt_orb = 0
n_del_orb = 0 BEGIN_PROVIDER [ integer, n_inact_orb ]
do i = 1, mo_num implicit none
if(mo_class(i) == 'Core')then BEGIN_DOC
n_core_orb += 1 ! Number of inactive MOs
else if (mo_class(i) == 'Inactive')then END_DOC
n_inact_orb += 1 integer :: i
else if (mo_class(i) == 'Active')then
n_act_orb += 1 n_inact_orb = 0
else if (mo_class(i) == 'Virtual')then do i = 1, mo_num
n_virt_orb += 1 if (mo_class(i) == 'Inactive')then
else if (mo_class(i) == 'Deleted')then n_inact_orb += 1
n_del_orb += 1 endif
endif enddo
enddo
call write_int(6,n_inact_orb,'Number of inactive MOs')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_act_orb]
implicit none
BEGIN_DOC
! Number of active MOs
END_DOC
integer :: i
n_act_orb = 0
do i = 1, mo_num
if (mo_class(i) == 'Active')then
n_act_orb += 1
endif
enddo
call write_int(6,n_act_orb, 'Number of active MOs')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_virt_orb ]
implicit none
BEGIN_DOC
! Number of virtual MOs
END_DOC
integer :: i
n_virt_orb = 0
do i = 1, mo_num
if (mo_class(i) == 'Virtual')then
n_virt_orb += 1
endif
enddo
call write_int(6,n_virt_orb, 'Number of virtual MOs')
END_PROVIDER
BEGIN_PROVIDER [ integer, n_del_orb ]
implicit none
BEGIN_DOC
! Number of deleted MOs
END_DOC
integer :: i
n_del_orb = 0
do i = 1, mo_num
if (mo_class(i) == 'Deleted')then
n_del_orb += 1
endif
enddo
call write_int(6,n_del_orb, 'Number of deleted MOs')
END_PROVIDER
call write_int(6,n_core_orb, 'Number of core MOs') BEGIN_PROVIDER [ integer, n_core_inact_orb ]
call write_int(6,n_inact_orb,'Number of inactive MOs') implicit none
call write_int(6,n_act_orb, 'Number of active MOs') BEGIN_DOC
call write_int(6,n_virt_orb, 'Number of virtual MOs') ! n_core + n_inact
call write_int(6,n_del_orb, 'Number of deleted MOs') END_DOC
integer :: i
n_core_inact_orb = 0
do i = 1, N_int
n_core_inact_orb += popcnt(reunion_of_core_inact_bitmask(i,1))
enddo
END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_act_orb ]
implicit none
BEGIN_DOC
! n_inact + n_act
END_DOC
n_inact_act_orb = (n_inact_orb+n_act_orb)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_core_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_core.
! it is at least 1
END_DOC
dim_list_core_orb = max(n_core_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_inact_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_inact.
! it is at least 1
END_DOC
dim_list_inact_orb = max(n_inact_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_core_inact_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_core.
! it is at least 1
END_DOC
dim_list_core_inact_orb = max(n_core_inact_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_act_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_act.
! it is at least 1
END_DOC
dim_list_act_orb = max(n_act_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_virt_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_virt.
! it is at least 1
END_DOC
dim_list_virt_orb = max(n_virt_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_del_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_del.
! it is at least 1
END_DOC
dim_list_del_orb = max(n_del_orb,1)
END_PROVIDER
BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
implicit none
BEGIN_DOC
! Number of core inactive and active MOs
END_DOC
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), core_bitmask , (N_int,2) ]
implicit none
BEGIN_DOC
! Bitmask identifying the core MOs
END_DOC
core_bitmask = 0_bit_kind
if(n_core_orb > 0)then
call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
implicit none
BEGIN_DOC
! Bitmask identifying the inactive MOs
END_DOC
inact_bitmask = 0_bit_kind
if(n_inact_orb > 0)then
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), act_bitmask , (N_int,2) ]
implicit none
BEGIN_DOC
! Bitmask identifying the active MOs
END_DOC
act_bitmask = 0_bit_kind
if(n_act_orb > 0)then
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask , (N_int,2) ]
implicit none
BEGIN_DOC
! Bitmask identifying the virtual MOs
END_DOC
virt_bitmask = 0_bit_kind
if(n_virt_orb > 0)then
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer(bit_kind), del_bitmask , (N_int,2) ]
implicit none
BEGIN_DOC
! Bitmask identifying the deleted MOs
END_DOC
del_bitmask = 0_bit_kind
if(n_del_orb > 0)then
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, dim_list_core_orb]
&BEGIN_PROVIDER [integer, dim_list_inact_orb]
&BEGIN_PROVIDER [integer, dim_list_virt_orb]
&BEGIN_PROVIDER [integer, dim_list_act_orb]
&BEGIN_PROVIDER [integer, dim_list_del_orb]
implicit none
BEGIN_DOC
! dimensions for the allocation of list_inact, list_virt, list_core and list_act
! it is at least 1
END_DOC
dim_list_core_orb = max(n_core_orb,1)
dim_list_inact_orb = max(n_inact_orb,1)
dim_list_virt_orb = max(n_virt_orb,1)
dim_list_act_orb = max(n_act_orb,1)
dim_list_del_orb = max(n_del_orb,1)
END_PROVIDER
BEGIN_PROVIDER [ integer, list_inact, (dim_list_inact_orb)]
&BEGIN_PROVIDER [ integer, list_virt, (dim_list_virt_orb)]
&BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer, list_del, (mo_num)]
&BEGIN_PROVIDER [integer, list_core, (dim_list_core_orb)]
&BEGIN_PROVIDER [integer, list_core_reverse, (mo_num)]
&BEGIN_PROVIDER [integer, list_act, (dim_list_act_orb)]
&BEGIN_PROVIDER [integer, list_act_reverse, (mo_num)]
&BEGIN_PROVIDER [ integer(bit_kind), core_bitmask, (N_int,2)]
&BEGIN_PROVIDER [ integer(bit_kind), inact_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), act_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), virt_bitmask, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), del_bitmask, (N_int,2) ]
implicit none
BEGIN_DOC
! inact_bitmask : Bitmask of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods
! n_inact_orb : Number of inactive orbitals
! virt_bitmask : Bitmaks of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods
! n_virt_orb : Number of virtual orbitals
! list_inact : List of the inactive orbitals which are supposed to be doubly excited
! in post CAS methods
! list_virt : List of vritual orbitals which are supposed to be recieve electrons
! in post CAS methods
! list_inact_reverse : reverse list of inactive orbitals
! list_inact_reverse(i) = 0 ::> not an inactive
! list_inact_reverse(i) = k ::> IS the kth inactive
! list_virt_reverse : reverse list of virtual orbitals
! list_virt_reverse(i) = 0 ::> not an virtual
! list_virt_reverse(i) = k ::> IS the kth virtual
! list_act(i) = index of the ith active orbital
!
! list_act_reverse : reverse list of active orbitals
! list_act_reverse(i) = 0 ::> not an active
! list_act_reverse(i) = k ::> IS the kth active orbital
END_DOC
logical :: exists
integer :: j,i
integer :: n_core_orb_tmp, n_inact_orb_tmp, n_act_orb_tmp, n_virt_orb_tmp,n_del_orb_tmp
integer :: list_core_tmp(N_int*bit_kind_size)
integer :: list_inact_tmp(N_int*bit_kind_size)
integer :: list_act_tmp(N_int*bit_kind_size)
integer :: list_virt_tmp(N_int*bit_kind_size)
integer :: list_del_tmp(N_int*bit_kind_size)
list_core = 0
list_inact = 0
list_act = 0
list_virt = 0
list_del = 0
list_core_reverse = 0
list_inact_reverse = 0
list_act_reverse = 0
list_virt_reverse = 0
list_del_reverse = 0
n_core_orb_tmp = 0
n_inact_orb_tmp = 0
n_act_orb_tmp = 0
n_virt_orb_tmp = 0
n_del_orb_tmp = 0
do i = 1, mo_num
if(mo_class(i) == 'Core')then
n_core_orb_tmp += 1
list_core(n_core_orb_tmp) = i
list_core_tmp(n_core_orb_tmp) = i
list_core_reverse(i) = n_core_orb_tmp
else if (mo_class(i) == 'Inactive')then
n_inact_orb_tmp += 1
list_inact(n_inact_orb_tmp) = i
list_inact_tmp(n_inact_orb_tmp) = i
list_inact_reverse(i) = n_inact_orb_tmp
else if (mo_class(i) == 'Active')then
n_act_orb_tmp += 1
list_act(n_act_orb_tmp) = i
list_act_tmp(n_act_orb_tmp) = i
list_act_reverse(i) = n_act_orb_tmp
else if (mo_class(i) == 'Virtual')then
n_virt_orb_tmp += 1
list_virt(n_virt_orb_tmp) = i
list_virt_tmp(n_virt_orb_tmp) = i
list_virt_reverse(i) = n_virt_orb_tmp
else if (mo_class(i) == 'Deleted')then
n_del_orb_tmp += 1
list_del(n_del_orb_tmp) = i
list_del_tmp(n_del_orb_tmp) = i
list_del_reverse(i) = n_del_orb_tmp
endif
enddo
if(n_core_orb.ne.0)then
call list_to_bitstring( core_bitmask(1,1), list_core, n_core_orb, N_int)
call list_to_bitstring( core_bitmask(1,2), list_core, n_core_orb, N_int)
endif
if(n_inact_orb.ne.0)then
call list_to_bitstring( inact_bitmask(1,1), list_inact, n_inact_orb, N_int)
call list_to_bitstring( inact_bitmask(1,2), list_inact, n_inact_orb, N_int)
endif
if(n_act_orb.ne.0)then
call list_to_bitstring( act_bitmask(1,1), list_act, n_act_orb, N_int)
call list_to_bitstring( act_bitmask(1,2), list_act, n_act_orb, N_int)
endif
if(n_virt_orb.ne.0)then
call list_to_bitstring( virt_bitmask(1,1), list_virt, n_virt_orb, N_int)
call list_to_bitstring( virt_bitmask(1,2), list_virt, n_virt_orb, N_int)
endif
if(n_del_orb.ne.0)then
call list_to_bitstring( del_bitmask(1,1), list_del, n_del_orb, N_int)
call list_to_bitstring( del_bitmask(1,2), list_del, n_del_orb, N_int)
endif
BEGIN_PROVIDER [ integer, list_core , (dim_list_core_orb) ]
&BEGIN_PROVIDER [ integer, list_core_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of MO indices which are in the core.
END_DOC
integer :: i, n
list_core = 0
list_core_reverse = 0
n=0
do i = 1, mo_num
if(mo_class(i) == 'Core')then
n += 1
list_core(n) = i
list_core_reverse(i) = n
endif
enddo
print *, 'Core MOs:'
print *, list_core(1:n_core_orb)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, n_inact_act_orb ] BEGIN_PROVIDER [ integer, list_inact , (dim_list_inact_orb) ]
implicit none &BEGIN_PROVIDER [ integer, list_inact_reverse, (mo_num) ]
n_inact_act_orb = (n_inact_orb+n_act_orb) implicit none
BEGIN_DOC
! List of MO indices which are inactive.
END_DOC
integer :: i, n
list_inact = 0
list_inact_reverse = 0
n=0
do i = 1, mo_num
if (mo_class(i) == 'Inactive')then
n += 1
list_inact(n) = i
list_inact_reverse(i) = n
endif
enddo
print *, 'Inactive MOs:'
print *, list_inact(1:n_inact_orb)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)] BEGIN_PROVIDER [ integer, list_virt , (dim_list_virt_orb) ]
integer :: i,itmp &BEGIN_PROVIDER [ integer, list_virt_reverse, (mo_num) ]
itmp = 0 implicit none
do i = 1, n_inact_orb BEGIN_DOC
itmp += 1 ! List of MO indices which are virtual
list_inact_act(itmp) = list_inact(i) END_DOC
enddo integer :: i, n
do i = 1, n_act_orb list_virt = 0
itmp += 1 list_virt_reverse = 0
list_inact_act(itmp) = list_act(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [integer, n_core_inact_act_orb ] n=0
implicit none do i = 1, mo_num
n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb) if (mo_class(i) == 'Virtual')then
n += 1
list_virt(n) = i
list_virt_reverse(i) = n
endif
enddo
print *, 'Virtual MOs:'
print *, list_virt(1:n_virt_orb)
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)] BEGIN_PROVIDER [ integer, list_del , (dim_list_del_orb) ]
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)] &BEGIN_PROVIDER [ integer, list_del_reverse, (mo_num) ]
integer :: i,itmp implicit none
itmp = 0 BEGIN_DOC
do i = 1, n_core_orb ! List of MO indices which are deleted.
itmp += 1 END_DOC
list_core_inact_act(itmp) = list_core(i) integer :: i, n
enddo list_del = 0
do i = 1, n_inact_orb list_del_reverse = 0
itmp += 1
list_core_inact_act(itmp) = list_inact(i) n=0
enddo do i = 1, mo_num
do i = 1, n_act_orb if (mo_class(i) == 'Deleted')then
itmp += 1 n += 1
list_core_inact_act(itmp) = list_act(i) list_del(n) = i
enddo list_del_reverse(i) = n
endif
enddo
print *, 'Deleted MOs:'
print *, list_del(1:n_del_orb)
integer :: occ_inact(N_int*bit_kind_size)
occ_inact = 0
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
list_inact_reverse = 0
do i = 1, n_core_inact_act_orb
list_core_inact_act_reverse(occ_inact(i)) = i
enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ integer, list_act , (dim_list_act_orb) ]
&BEGIN_PROVIDER [ integer, list_act_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of MO indices which are in the active.
END_DOC
integer :: i, n
list_act = 0
list_act_reverse = 0
n=0
do i = 1, mo_num
if (mo_class(i) == 'Active')then
n += 1
list_act(n) = i
list_act_reverse(i) = n
endif
enddo
print *, 'Active MOs:'
print *, list_act(1:n_act_orb)
END_PROVIDER
BEGIN_PROVIDER [ integer, list_core_inact , (dim_list_core_inact_orb) ]
&BEGIN_PROVIDER [ integer, list_core_inact_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of indices of the core and inactive MOs
END_DOC
integer :: i,itmp
call bitstring_to_list(reunion_of_core_inact_bitmask(1,1), list_core_inact, itmp, N_int)
list_core_inact_reverse = 0
ASSERT (itmp == n_core_inact_orb)
do i = 1, n_core_inact_orb
list_core_inact_reverse(list_core_inact(i)) = i
enddo
print *, 'Core and Inactive MOs:'
print *, list_core_inact(1:n_core_inact_orb)
END_PROVIDER
BEGIN_PROVIDER [ integer, list_core_inact_act , (n_core_inact_act_orb) ]
&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of indices of the core inactive and active MOs
END_DOC
integer :: i,itmp
call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), list_core_inact_act, itmp, N_int)
list_core_inact_act_reverse = 0
ASSERT (itmp == n_core_inact_act_orb)
do i = 1, n_core_inact_act_orb
list_core_inact_act_reverse(list_core_inact_act(i)) = i
enddo
print *, 'Core, Inactive and Active MOs:'
print *, list_core_inact_act(1:n_core_inact_act_orb)
END_PROVIDER
BEGIN_PROVIDER [ integer, list_inact_act , (n_inact_act_orb) ]
&BEGIN_PROVIDER [ integer, list_inact_act_reverse, (mo_num) ]
implicit none
BEGIN_DOC
! List of indices of the inactive and active MOs
END_DOC
integer :: i,itmp
call bitstring_to_list(reunion_of_inact_act_bitmask(1,1), list_inact_act, itmp, N_int)
list_inact_act_reverse = 0
ASSERT (itmp == n_inact_act_orb)
do i = 1, n_inact_act_orb
list_inact_act_reverse(list_inact_act(i)) = i
enddo
print *, 'Inactive and Active MOs:'
print *, list_inact_act(1:n_inact_act_orb)
END_PROVIDER

View File

@ -1,26 +1,5 @@
use bitmasks use bitmasks
subroutine initialize_bitmask_to_restart_ones
implicit none
integer :: i,j,k,l,m
integer :: ispin
BEGIN_DOC
! Initialization of the generators_bitmask to the restart bitmask
END_DOC
do i = 1, N_int
do k=1,N_generators_bitmask
do ispin=1,2
generators_bitmask(i,ispin,s_hole ,k) = generators_bitmask_restart(i,ispin,s_hole ,k)
generators_bitmask(i,ispin,s_part ,k) = generators_bitmask_restart(i,ispin,s_part ,k)
generators_bitmask(i,ispin,d_hole1,k) = generators_bitmask_restart(i,ispin,d_hole1,k)
generators_bitmask(i,ispin,d_part1,k) = generators_bitmask_restart(i,ispin,d_part1,k)
generators_bitmask(i,ispin,d_hole2,k) = generators_bitmask_restart(i,ispin,d_hole2,k)
generators_bitmask(i,ispin,d_part2,k) = generators_bitmask_restart(i,ispin,d_part2,k)
enddo
enddo
enddo
end
subroutine modify_bitmasks_for_hole(i_hole) subroutine modify_bitmasks_for_hole(i_hole)
implicit none implicit none
@ -33,26 +12,22 @@ subroutine modify_bitmasks_for_hole(i_hole)
END_DOC END_DOC
! Set to Zero the holes ! Set to Zero the holes
do k=1,N_generators_bitmask do l = 1, 3
do l = 1, 3
i = index_holes_bitmask(l) i = index_holes_bitmask(l)
do ispin=1,2 do ispin=1,2
do j = 1, N_int do j = 1, N_int
generators_bitmask(j,ispin,i,k) = 0_bit_kind generators_bitmask(j,ispin,i) = 0_bit_kind
enddo enddo
enddo enddo
enddo
enddo enddo
k = shiftr(i_hole-1,bit_kind_shift)+1 k = shiftr(i_hole-1,bit_kind_shift)+1
j = i_hole-shiftl(k-1,bit_kind_shift)-1 j = i_hole-shiftl(k-1,bit_kind_shift)-1
do m = 1, N_generators_bitmask do l = 1, 3
do l = 1, 3
i = index_holes_bitmask(l) i = index_holes_bitmask(l)
do ispin=1,2 do ispin=1,2
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j) generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
enddo enddo
enddo
enddo enddo
end end
@ -69,13 +44,11 @@ subroutine modify_bitmasks_for_hole_in_out(i_hole)
k = shiftr(i_hole-1,bit_kind_shift)+1 k = shiftr(i_hole-1,bit_kind_shift)+1
j = i_hole-shiftl(k-1,bit_kind_shift)-1 j = i_hole-shiftl(k-1,bit_kind_shift)-1
do m = 1, N_generators_bitmask do l = 1, 3
do l = 1, 3
i = index_holes_bitmask(l) i = index_holes_bitmask(l)
do ispin=1,2 do ispin=1,2
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j) generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
enddo enddo
enddo
enddo enddo
end end
@ -91,75 +64,67 @@ subroutine modify_bitmasks_for_particl(i_part)
END_DOC END_DOC
! Set to Zero the particles ! Set to Zero the particles
do k=1,N_generators_bitmask do l = 1, 3
do l = 1, 3
i = index_particl_bitmask(l) i = index_particl_bitmask(l)
do ispin=1,2 do ispin=1,2
do j = 1, N_int do j = 1, N_int
generators_bitmask(j,ispin,i,k) = 0_bit_kind generators_bitmask(j,ispin,i) = 0_bit_kind
enddo enddo
enddo
enddo enddo
enddo enddo
k = shiftr(i_part-1,bit_kind_shift)+1 k = shiftr(i_part-1,bit_kind_shift)+1
j = i_part-shiftl(k-1,bit_kind_shift)-1 j = i_part-shiftl(k-1,bit_kind_shift)-1
do m = 1, N_generators_bitmask do l = 1, 3
do l = 1, 3
i = index_particl_bitmask(l) i = index_particl_bitmask(l)
do ispin=1,2 do ispin=1,2
generators_bitmask(k,ispin,i,m) = ibset(generators_bitmask(k,ispin,i,m),j) generators_bitmask(k,ispin,i) = ibset(generators_bitmask(k,ispin,i),j)
enddo enddo
enddo
enddo enddo
end end
subroutine set_bitmask_particl_as_input(input_bimask) subroutine set_bitmask_particl_as_input(input_bitmask)
implicit none implicit none
integer(bit_kind), intent(in) :: input_bimask(N_int,2) integer(bit_kind), intent(in) :: input_bitmask(N_int,2)
integer :: i,j,k,l,m integer :: i,j,k,l,m
integer :: ispin integer :: ispin
BEGIN_DOC BEGIN_DOC
! set the generators_bitmask for the particles ! set the generators_bitmask for the particles
! as the input_bimask ! as the input_bitmask
END_DOC END_DOC
do k=1,N_generators_bitmask do l = 1, 3
do l = 1, 3
i = index_particl_bitmask(l) i = index_particl_bitmask(l)
do ispin=1,2 do ispin=1,2
do j = 1, N_int do j = 1, N_int
generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin) generators_bitmask(j,ispin,i) = input_bitmask(j,ispin)
enddo enddo
enddo enddo
enddo
enddo enddo
touch generators_bitmask touch generators_bitmask
end end
subroutine set_bitmask_hole_as_input(input_bimask) subroutine set_bitmask_hole_as_input(input_bitmask)
implicit none implicit none
integer(bit_kind), intent(in) :: input_bimask(N_int,2) integer(bit_kind), intent(in) :: input_bitmask(N_int,2)
integer :: i,j,k,l,m integer :: i,j,k,l,m
integer :: ispin integer :: ispin
BEGIN_DOC BEGIN_DOC
! set the generators_bitmask for the holes ! set the generators_bitmask for the holes
! as the input_bimask ! as the input_bitmask
END_DOC END_DOC
do k=1,N_generators_bitmask do l = 1, 3
do l = 1, 3
i = index_holes_bitmask(l) i = index_holes_bitmask(l)
do ispin=1,2 do ispin=1,2
do j = 1, N_int do j = 1, N_int
generators_bitmask(j,ispin,i,k) = input_bimask(j,ispin) generators_bitmask(j,ispin,i) = input_bitmask(j,ispin)
enddo enddo
enddo enddo
enddo
enddo enddo
touch generators_bitmask touch generators_bitmask
@ -173,11 +138,10 @@ subroutine print_generators_bitmasks_holes
allocate(key_tmp(N_int,2)) allocate(key_tmp(N_int,2))
do l = 1, 3 do l = 1, 3
k = 1 i = index_holes_bitmask(l)
i = index_holes_bitmask(l)
do j = 1, N_int do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k) key_tmp(j,1) = generators_bitmask(j,1,i)
key_tmp(j,2) = generators_bitmask(j,2,i,k) key_tmp(j,2) = generators_bitmask(j,2,i)
enddo enddo
print*,'' print*,''
print*,'index hole = ',i print*,'index hole = ',i
@ -195,57 +159,10 @@ subroutine print_generators_bitmasks_particles
allocate(key_tmp(N_int,2)) allocate(key_tmp(N_int,2))
do l = 1, 3 do l = 1, 3
k = 1 i = index_particl_bitmask(l)
i = index_particl_bitmask(l)
do j = 1, N_int do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k) key_tmp(j,1) = generators_bitmask(j,1,i)
key_tmp(j,2) = generators_bitmask(j,2,i,k) key_tmp(j,2) = generators_bitmask(j,2,i)
enddo
print*,''
print*,'index particl ',i
call print_det(key_tmp,N_int)
print*,''
enddo
deallocate(key_tmp)
end
subroutine print_generators_bitmasks_holes_for_one_generator(i_gen)
implicit none
integer, intent(in) :: i_gen
integer :: i,j,k,l
integer(bit_kind),allocatable :: key_tmp(:,:)
allocate(key_tmp(N_int,2))
do l = 1, 3
k = i_gen
i = index_holes_bitmask(l)
do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k)
key_tmp(j,2) = generators_bitmask(j,2,i,k)
enddo
print*,''
print*,'index hole = ',i
call print_det(key_tmp,N_int)
print*,''
enddo
deallocate(key_tmp)
end
subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)
implicit none
integer, intent(in) :: i_gen
integer :: i,j,k,l
integer(bit_kind),allocatable :: key_tmp(:,:)
allocate(key_tmp(N_int,2))
do l = 1, 3
k = i_gen
i = index_particl_bitmask(l)
do j = 1, N_int
key_tmp(j,1) = generators_bitmask(j,1,i,k)
key_tmp(j,2) = generators_bitmask(j,2,i,k)
enddo enddo
print*,'' print*,''
print*,'index particl ',i print*,'index particl ',i
@ -257,7 +174,7 @@ subroutine print_generators_bitmasks_particles_for_one_generator(i_gen)
end end
BEGIN_PROVIDER [integer, index_holes_bitmask, (3)] BEGIN_PROVIDER [integer, index_holes_bitmask, (3)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! Index of the holes in the generators_bitmasks ! Index of the holes in the generators_bitmasks

49
src/casscf/50.casscf.bats Normal file
View File

@ -0,0 +1,49 @@
#!/usr/bin/env bats
source $QP_ROOT/tests/bats/common.bats.sh
source $QP_ROOT/quantum_package.rc
function run_stoch() {
thresh=$2
test_exe casscf || skip
qp set perturbation do_pt2 True
qp set determinants n_det_max $3
qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 4
qp run casscf | tee casscf.out
energy1="$(ezfio get casscf energy_pt2 | tr '[]' ' ' | cut -d ',' -f 1)"
eq $energy1 $1 $thresh
}
@test "F2" { # 18.0198s
rm -rf f2_casscf
qp_create_ezfio -b aug-cc-pvdz ../input/f2.zmt -o f2_casscf
qp set_file f2_casscf
qp run scf
qp set_mo_class --core="[1-6,8-9]" --act="[7,10]" --virt="[11-46]"
run_stoch -198.773366970 1.e-4 100000
}
@test "N2" { # 18.0198s
rm -rf n2_casscf
qp_create_ezfio -b aug-cc-pvdz ../input/n2.xyz -o n2_casscf
qp set_file n2_casscf
qp run scf
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
run_stoch -109.0961643162 1.e-4 100000
}
@test "N2_stretched" {
rm -rf n2_stretched_casscf
qp_create_ezfio -b aug-cc-pvdz -m 7 ../input/n2_stretched.xyz -o n2_stretched_casscf
qp set_file n2_stretched_casscf
qp run scf | tee scf.out
qp set_mo_class --core="[1-4]" --act="[5-10]" --virt="[11-46]"
qp set electrons elec_alpha_num 7
qp set electrons elec_beta_num 7
run_stoch -108.7860471300 1.e-4 100000
#
}

31
src/casscf/EZFIO.cfg Normal file
View File

@ -0,0 +1,31 @@
[energy]
type: double precision
doc: Calculated Selected |FCI| energy
interface: ezfio
size: (determinants.n_states)
[energy_pt2]
type: double precision
doc: Calculated |FCI| energy + |PT2|
interface: ezfio
size: (determinants.n_states)
[cisd_guess]
type: logical
doc: If true, the CASSCF starts with a CISD wave function
interface: ezfio,provider,ocaml
default: True
[state_following_casscf]
type: logical
doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals
interface: ezfio,provider,ocaml
default: False
[level_shift_casscf]
type: Positive_float
doc: Energy shift on the virtual MOs to improve SCF convergence
interface: ezfio,provider,ocaml
default: 0.005

1
src/casscf/MORALITY Normal file
View File

@ -0,0 +1 @@
the CASCF can be obtained if a proper guess is given to the WF part

4
src/casscf/NEED Normal file
View File

@ -0,0 +1,4 @@
cipsi
selectors_full
generators_cas
two_body_rdm

5
src/casscf/README.rst Normal file
View File

@ -0,0 +1,5 @@
======
casscf
======
|CASSCF| program with the CIPSI algorithm.

6
src/casscf/bavard.irp.f Normal file
View File

@ -0,0 +1,6 @@
! -*- F90 -*-
BEGIN_PROVIDER [logical, bavard]
! bavard=.true.
bavard=.false.
END_PROVIDER

155
src/casscf/bielec.irp.f Normal file
View File

@ -0,0 +1,155 @@
BEGIN_PROVIDER [real*8, bielec_PQxx, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC
! bielec_PQxx : integral (pq|xx) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
real*8 :: mo_two_e_integral
bielec_PQxx(:,:,:,:) = 0.d0
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PQxx, &
!$OMP n_act_orb,mo_integrals_map,list_act)
!$OMP DO
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do j=i,n_core_inact_orb
jj=list_core_inact(j)
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j),mo_integrals_map)
bielec_PQxx(:,:,j,i)=bielec_PQxx(:,:,i,j)
end do
do j=1,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i)=bielec_PQxx(:,:,i,j3)
end do
end do
!$OMP END DO
!$OMP DO
do i=1,n_act_orb
ii=list_act(i)
i3=i+n_core_inact_orb
do j=i,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_i1j1(ii,jj,mo_num,bielec_PQxx(1,1,i3,j3),mo_integrals_map)
bielec_PQxx(:,:,j3,i3)=bielec_PQxx(:,:,i3,j3)
end do
end do
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_DOC
! bielec_PxxQ : integral (px|xq) with p,q arbitrary, x core or active
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,ii,jj,p,q,i3,j3,t3,v3
double precision, allocatable :: integrals_array(:,:)
real*8 :: mo_two_e_integral
PROVIDE mo_two_e_integrals_in_map
bielec_PxxQ = 0.d0
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,ii,j,jj,i3,j3,integrals_array) &
!$OMP SHARED(n_core_inact_orb,list_core_inact,mo_num,bielec_PxxQ, &
!$OMP n_act_orb,mo_integrals_map,list_act)
allocate(integrals_array(mo_num,mo_num))
!$OMP DO
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do j=i,n_core_inact_orb
jj=list_core_inact(j)
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j,q)=integrals_array(p,q)
bielec_PxxQ(p,j,i,q)=integrals_array(q,p)
end do
end do
end do
do j=1,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i,q)=integrals_array(q,p)
end do
end do
end do
end do
!$OMP END DO
! (ip|qj)
!$OMP DO
do i=1,n_act_orb
ii=list_act(i)
i3=i+n_core_inact_orb
do j=i,n_act_orb
jj=list_act(j)
j3=j+n_core_inact_orb
call get_mo_two_e_integrals_ij(ii,jj,mo_num,integrals_array,mo_integrals_map)
do q=1,mo_num
do p=1,mo_num
bielec_PxxQ(p,i3,j3,q)=integrals_array(p,q)
bielec_PxxQ(p,j3,i3,q)=integrals_array(q,p)
end do
end do
end do
end do
!$OMP END DO
deallocate(integrals_array)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [real*8, bielecCI, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
BEGIN_DOC
! bielecCI : integrals (tu|vp) with p arbitrary, tuv active
! index p runs over the whole basis, t,u,v only over the active orbitals
END_DOC
implicit none
integer :: i,j,k,p,t,u,v
double precision, external :: mo_two_e_integral
PROVIDE mo_two_e_integrals_in_map
!$OMP PARALLEL DO DEFAULT(NONE) &
!$OMP PRIVATE(i,j,k,p,t,u,v) &
!$OMP SHARED(mo_num,n_act_orb,list_act,bielecCI)
do p=1,mo_num
do j=1,n_act_orb
u=list_act(j)
do k=1,n_act_orb
v=list_act(k)
do i=1,n_act_orb
t=list_act(i)
bielecCI(i,k,j,p) = mo_two_e_integral(t,u,v,p)
end do
end do
end do
end do
!$OMP END PARALLEL DO
END_PROVIDER

View File

@ -0,0 +1,369 @@
BEGIN_PROVIDER [real*8, bielec_PQxx_no, (mo_num, mo_num,n_core_inact_act_orb,n_core_inact_act_orb)]
BEGIN_DOC
! integral (pq|xx) in the basis of natural MOs
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PQxx_no,bielec_PQxx,list_act,natorbsCI)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
bielec_PQxx_no(:,:,:,l) = bielec_PQxx(:,:,:,l)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,k)=bielec_PQxx_no(list_act(p),j,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
bielec_PQxx_no(list_act(p),j,k,l)=d(p,j,k)
end do
end do
do j=1,mo_num
do p=1,n_act_orb
f(p,j,k)=bielec_PQxx_no(j,list_act(p),k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
do j=1,mo_num
bielec_PQxx_no(j,list_act(p),k,l)=d(p,j,k)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate (f,d)
allocate (f(mo_num,mo_num,n_act_orb),d(mo_num,mo_num,n_act_orb))
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
f(j,k,p) = bielec_PQxx_no(j,k,n_core_inact_orb+p,l)
end do
end do
end do
call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
f, mo_num*mo_num, &
natorbsCI, n_act_orb, &
0.d0, &
d, mo_num*mo_num)
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
bielec_PQxx_no(j,k,n_core_inact_orb+p,l)=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
f(j,k,p) = bielec_PQxx_no(j,k,l,n_core_inact_orb+p)
end do
end do
end do
call dgemm('N','N',mo_num*mo_num,n_act_orb,n_act_orb,1.d0, &
f, mo_num*mo_num, &
natorbsCI, n_act_orb, &
0.d0, &
d, mo_num*mo_num)
do p=1,n_act_orb
do k=1,mo_num
do j=1,mo_num
bielec_PQxx_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO
deallocate (f,d)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [real*8, bielec_PxxQ_no, (mo_num,n_core_inact_act_orb,n_core_inact_act_orb, mo_num)]
BEGIN_DOC
! integral (px|xq) in the basis of natural MOs
! indices are unshifted orbital numbers
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielec_PxxQ_no,bielec_PxxQ,list_act,natorbsCI)
allocate (f(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb), &
d(n_act_orb,n_core_inact_act_orb,n_core_inact_act_orb))
!$OMP DO
do j=1,mo_num
bielec_PxxQ_no(:,:,:,j) = bielec_PxxQ(:,:,:,j)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
f(p,k,l) = bielec_PxxQ_no(list_act(p),k,l,j)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_core_inact_act_orb**2,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do l=1,n_core_inact_act_orb
do k=1,n_core_inact_act_orb
do p=1,n_act_orb
bielec_PxxQ_no(list_act(p),k,l,j)=d(p,k,l)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate (f,d)
allocate (f(n_act_orb,mo_num,n_core_inact_act_orb), &
d(n_act_orb,mo_num,n_core_inact_act_orb))
!$OMP DO
do k=1,mo_num
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
f(p,j,l) = bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)
end do
end do
end do
call dgemm('T','N',n_act_orb,mo_num*n_core_inact_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do l=1,n_core_inact_act_orb
do j=1,mo_num
do p=1,n_act_orb
bielec_PxxQ_no(j,n_core_inact_orb+p,l,k)=d(p,j,l)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate(f,d)
allocate(f(mo_num,n_core_inact_act_orb,n_act_orb), &
d(mo_num,n_core_inact_act_orb,n_act_orb) )
!$OMP DO
do k=1,mo_num
do p=1,n_act_orb
do l=1,n_core_inact_act_orb
do j=1,mo_num
f(j,l,p) = bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)
end do
end do
end do
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
f, mo_num*n_core_inact_act_orb, &
natorbsCI, size(natorbsCI,1), &
0.d0, &
d, mo_num*n_core_inact_act_orb)
do p=1,n_act_orb
do l=1,n_core_inact_act_orb
do j=1,mo_num
bielec_PxxQ_no(j,l,n_core_inact_orb+p,k)=d(j,l,p)
end do
end do
end do
end do
!$OMP END DO NOWAIT
!$OMP BARRIER
!$OMP DO
do l=1,n_core_inact_act_orb
do p=1,n_act_orb
do k=1,n_core_inact_act_orb
do j=1,mo_num
f(j,k,p) = bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)
end do
end do
end do
call dgemm('N','N',mo_num*n_core_inact_act_orb,n_act_orb,n_act_orb,1.d0, &
f, mo_num*n_core_inact_act_orb, &
natorbsCI, size(natorbsCI,1), &
0.d0, &
d, mo_num*n_core_inact_act_orb)
do p=1,n_act_orb
do k=1,n_core_inact_act_orb
do j=1,mo_num
bielec_PxxQ_no(j,k,l,n_core_inact_orb+p)=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO NOWAIT
deallocate(f,d)
!$OMP END PARALLEL
END_PROVIDER
BEGIN_PROVIDER [real*8, bielecCI_no, (n_act_orb,n_act_orb,n_act_orb, mo_num)]
BEGIN_DOC
! integrals (tu|vp) in the basis of natural MOs
! index p runs over the whole basis, t,u,v only over the active orbitals
END_DOC
implicit none
integer :: i,j,k,l,t,u,p,q
double precision, allocatable :: f(:,:,:), d(:,:,:)
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(j,k,l,p,d,f) &
!$OMP SHARED(n_core_inact_act_orb,mo_num,n_act_orb,n_core_inact_orb, &
!$OMP bielecCI_no,bielecCI,list_act,natorbsCI)
allocate (f(n_act_orb,n_act_orb,mo_num), &
d(n_act_orb,n_act_orb,mo_num))
!$OMP DO
do l=1,mo_num
bielecCI_no(:,:,:,l) = bielecCI(:,:,:,l)
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
f(p,j,k)=bielecCI_no(p,j,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
natorbsCI, size(natorbsCI,1), &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_act_orb
do j=1,n_act_orb
do p=1,n_act_orb
bielecCI_no(p,j,k,l)=d(p,j,k)
end do
end do
do j=1,n_act_orb
do p=1,n_act_orb
f(p,j,k)=bielecCI_no(j,p,k,l)
end do
end do
end do
call dgemm('T','N',n_act_orb,n_act_orb*n_act_orb,n_act_orb,1.d0, &
natorbsCI, n_act_orb, &
f, n_act_orb, &
0.d0, &
d, n_act_orb)
do k=1,n_act_orb
do p=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,p,k,l)=d(p,j,k)
end do
end do
end do
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,p,l)
end do
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,k,p,l)=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO
!$OMP DO
do l=1,n_act_orb
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
f(j,k,p)=bielecCI_no(j,k,l,list_act(p))
end do
end do
end do
call dgemm('N','N',n_act_orb*n_act_orb,n_act_orb,n_act_orb,1.d0, &
f, n_act_orb*n_act_orb, &
natorbsCI, n_act_orb, &
0.d0, &
d, n_act_orb*n_act_orb)
do p=1,n_act_orb
do k=1,n_act_orb
do j=1,n_act_orb
bielecCI_no(j,k,l,list_act(p))=d(j,k,p)
end do
end do
end do
end do
!$OMP END DO
deallocate(d,f)
!$OMP END PARALLEL
END_PROVIDER

57
src/casscf/casscf.irp.f Normal file
View File

@ -0,0 +1,57 @@
program casscf
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
call reorder_orbitals_for_casscf
no_vvvv_integrals = .True.
pt2_max = 0.02
SOFT_TOUCH no_vvvv_integrals pt2_max
call run_stochastic_cipsi
call run
end
subroutine run
implicit none
double precision :: energy_old, energy
logical :: converged,state_following_casscf_save
integer :: iteration
converged = .False.
energy = 0.d0
mo_label = "MCSCF"
iteration = 1
state_following_casscf_save = state_following_casscf
state_following_casscf = .True.
touch state_following_casscf
do while (.not.converged)
call run_stochastic_cipsi
energy_old = energy
energy = eone+etwo+ecore
call write_time(6)
call write_int(6,iteration,'CAS-SCF iteration')
call write_double(6,energy,'CAS-SCF energy')
call write_double(6,energy_improvement, 'Predicted energy improvement')
converged = dabs(energy_improvement) < thresh_scf
pt2_max = dabs(energy_improvement / pt2_relative_error)
mo_coef = NewOrbs
mo_occ = occnum
call save_mos
iteration += 1
N_det = max(N_det/2 ,N_states)
psi_det = psi_det_sorted
psi_coef = psi_coef_sorted
read_wf = .True.
call clear_mo_map
SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
if(iteration .gt. 3)then
state_following_casscf = state_following_casscf_save
touch state_following_casscf
endif
enddo
end

12
src/casscf/class.irp.f Normal file
View File

@ -0,0 +1,12 @@
BEGIN_PROVIDER [ logical, do_only_1h1p ]
&BEGIN_PROVIDER [ logical, do_only_cas ]
&BEGIN_PROVIDER [ logical, do_ddci ]
implicit none
BEGIN_DOC
! In the CAS case, all those are always false except do_only_cas
END_DOC
do_only_cas = .True.
do_only_1h1p = .False.
do_ddci = .False.
END_PROVIDER

View File

@ -0,0 +1,67 @@
use bitmasks
BEGIN_PROVIDER [real*8, D0tu, (n_act_orb,n_act_orb) ]
implicit none
BEGIN_DOC
! the first-order density matrix in the basis of the starting MOs.
! matrix is state averaged.
END_DOC
integer :: t,u
do u=1,n_act_orb
do t=1,n_act_orb
D0tu(t,u) = one_e_dm_mo_alpha_average( list_act(t), list_act(u) ) + &
one_e_dm_mo_beta_average ( list_act(t), list_act(u) )
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ]
BEGIN_DOC
! The second-order density matrix in the basis of the starting MOs ONLY IN THE RANGE OF ACTIVE MOS
! The values are state averaged
!
! We use the spin-free generators of mono-excitations
! E_pq destroys q and creates p
! D_pq = <0|E_pq|0> = D_qp
! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
!
! P0tuvx(p,q,r,s) = chemist notation : 1/2 <0|E_pq E_rs - delta_qr E_ps|0>
END_DOC
implicit none
integer :: t,u,v,x
integer :: tt,uu,vv,xx
integer :: mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart
integer :: ierr
real*8 :: phase1,phase11,phase12,phase2,phase21,phase22
integer :: nu1,nu2,nu11,nu12,nu21,nu22
integer :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22
real*8 :: cI_mu(N_states),term
integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex
integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12
integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22
if (bavard) then
write(6,*) ' providing the 2 body RDM on the active part'
endif
P0tuvx= 0.d0
do istate=1,N_states
do x = 1, n_act_orb
xx = list_act(x)
do v = 1, n_act_orb
vv = list_act(v)
do u = 1, n_act_orb
uu = list_act(u)
do t = 1, n_act_orb
tt = list_act(t)
P0tuvx(t,u,v,x) = state_av_act_two_rdm_spin_trace_mo(t,v,u,x)
! P0tuvx(t,u,v,x) = act_two_rdm_spin_trace_mo(t,v,u,x)
enddo
enddo
enddo
enddo
enddo
END_PROVIDER

125
src/casscf/det_manip.irp.f Normal file
View File

@ -0,0 +1,125 @@
use bitmasks
subroutine do_signed_mono_excitation(key1,key2,nu,ihole,ipart, &
ispin,phase,ierr)
BEGIN_DOC
! we create the mono-excitation, and determine, if possible,
! the phase and the number in the list of determinants
END_DOC
implicit none
integer(bit_kind) :: key1(N_int,2),key2(N_int,2)
integer(bit_kind), allocatable :: keytmp(:,:)
integer :: exc(0:2,2,2),ihole,ipart,ierr,nu,ispin
real*8 :: phase
logical :: found
allocate(keytmp(N_int,2))
nu=-1
phase=1.D0
ierr=0
call det_copy(key1,key2,N_int)
! write(6,*) ' key2 before excitation ',ihole,' -> ',ipart,' spin = ',ispin
! call print_det(key2,N_int)
call do_single_excitation(key2,ihole,ipart,ispin,ierr)
! write(6,*) ' key2 after ',ihole,' -> ',ipart,' spin = ',ispin
! call print_det(key2,N_int)
! write(6,*) ' excitation ',ihole,' -> ',ipart,' gives ierr = ',ierr
if (ierr.eq.1) then
! excitation is possible
! get the phase
call get_single_excitation(key1,key2,exc,phase,N_int)
! get the number in the list
found=.false.
nu=0
!TODO BOTTLENECK
do while (.not.found)
nu+=1
if (nu.gt.N_det) then
! the determinant is possible, but not in the list
found=.true.
nu=-1
else
call det_extract(keytmp,nu,N_int)
integer :: i,ii
found=.true.
do ii=1,2
do i=1,N_int
if (keytmp(i,ii).ne.key2(i,ii)) then
found=.false.
end if
end do
end do
end if
end do
end if
!
! we found the new string, the phase, and possibly the number in the list
!
end subroutine do_signed_mono_excitation
subroutine det_extract(key,nu,Nint)
BEGIN_DOC
! extract a determinant from the list of determinants
END_DOC
implicit none
integer :: ispin,i,nu,Nint
integer(bit_kind) :: key(Nint,2)
do ispin=1,2
do i=1,Nint
key(i,ispin)=psi_det(i,ispin,nu)
end do
end do
end subroutine det_extract
subroutine det_copy(key1,key2,Nint)
use bitmasks ! you need to include the bitmasks_module.f90 features
BEGIN_DOC
! copy a determinant from key1 to key2
END_DOC
implicit none
integer :: ispin,i,Nint
integer(bit_kind) :: key1(Nint,2),key2(Nint,2)
do ispin=1,2
do i=1,Nint
key2(i,ispin)=key1(i,ispin)
end do
end do
end subroutine det_copy
subroutine do_spinfree_mono_excitation(key_in,key_out1,key_out2 &
,nu1,nu2,ihole,ipart,phase1,phase2,ierr,jerr)
BEGIN_DOC
! we create the spin-free mono-excitation E_pq=(a^+_p a_q + a^+_P a_Q)
! we may create two determinants as result
!
END_DOC
implicit none
integer(bit_kind) :: key_in(N_int,2),key_out1(N_int,2)
integer(bit_kind) :: key_out2(N_int,2)
integer :: ihole,ipart,ierr,jerr,nu1,nu2
integer :: ispin
real*8 :: phase1,phase2
! write(6,*) ' applying E_',ipart,ihole,' on determinant '
! call print_det(key_in,N_int)
! spin alpha
ispin=1
call do_signed_mono_excitation(key_in,key_out1,nu1,ihole &
,ipart,ispin,phase1,ierr)
! if (ierr.eq.1) then
! write(6,*) ' 1 result is ',nu1,phase1
! call print_det(key_out1,N_int)
! end if
! spin beta
ispin=2
call do_signed_mono_excitation(key_in,key_out2,nu2,ihole &
,ipart,ispin,phase2,jerr)
! if (jerr.eq.1) then
! write(6,*) ' 2 result is ',nu2,phase2
! call print_det(key_out2,N_int)
! end if
end subroutine do_spinfree_mono_excitation

View File

@ -0,0 +1,3 @@
subroutine driver_optorb
implicit none
end

104
src/casscf/get_energy.irp.f Normal file
View File

@ -0,0 +1,104 @@
program print_2rdm
implicit none
BEGIN_DOC
! get the active part of the bielectronic energy on a given wave function.
!
! useful to test the active part of the spin trace 2 rdms
END_DOC
!no_vvvv_integrals = .True.
read_wf = .True.
!touch read_wf no_vvvv_integrals
!call routine
!call routine_bis
call print_grad
end
subroutine print_grad
implicit none
integer :: i
do i = 1, nMonoEx
if(dabs(gradvec2(i)).gt.1.d-5)then
print*,''
print*,i,gradvec2(i),excit(:,i)
endif
enddo
end
subroutine routine_bis
implicit none
integer :: i,j
double precision :: accu_d,accu_od
!accu_d = 0.d0
!accu_od = 0.d0
!print*,''
!print*,''
!print*,''
!do i = 1, mo_num
! write(*,'(100(F8.5,X))')super_ci_dm(i,:)
! accu_d += super_ci_dm(i,i)
! do j = i+1, mo_num
! accu_od += dabs(super_ci_dm(i,j) - super_ci_dm(j,i))
! enddo
!enddo
!print*,''
!print*,''
!print*,'accu_d = ',accu_d
!print*,'n_elec = ',elec_num
!print*,'accu_od= ',accu_od
!print*,''
!accu_d = 0.d0
!do i = 1, N_det
! accu_d += psi_coef(i,1)**2
!enddo
!print*,'accu_d = ',accu_d
!provide superci_natorb
provide switch_mo_coef
mo_coef = switch_mo_coef
call save_mos
end
subroutine routine
integer :: i,j,k,l
integer :: ii,jj,kk,ll
double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
thr = 1.d-10
accu = 0.d0
do ll = 1, n_act_orb
l = list_act(ll)
do kk = 1, n_act_orb
k = list_act(kk)
do jj = 1, n_act_orb
j = list_act(jj)
do ii = 1, n_act_orb
i = list_act(ii)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
accu(1) += state_av_act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu(1)
accu = 0.d0
do ll = 1, n_act_orb
l = list_act(ll)
do kk = 1, n_act_orb
k = list_act(kk)
do jj = 1, n_act_orb
j = list_act(jj)
do ii = 1, n_act_orb
i = list_act(ii)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
accu(1) += state_av_act_two_rdm_openmp_spin_trace_mo(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu(1)
print*,'psi_energy_two_e = ',psi_energy_two_e
print *, psi_energy_with_nucl_rep
end

74
src/casscf/grad_old.irp.f Normal file
View File

@ -0,0 +1,74 @@
BEGIN_PROVIDER [real*8, gradvec_old, (nMonoEx)]
BEGIN_DOC
! calculate the orbital gradient <Psi| H E_pq |Psi> by hand, i.e. for
! each determinant I we determine the string E_pq |I> (alpha and beta
! separately) and generate <Psi|H E_pq |I>
! sum_I c_I <Psi|H E_pq |I> is then the pq component of the orbital
! gradient
! E_pq = a^+_pa_q + a^+_Pa_Q
END_DOC
implicit none
integer :: ii,tt,aa,indx,ihole,ipart,istate
real*8 :: res
do indx=1,nMonoEx
ihole=excit(1,indx)
ipart=excit(2,indx)
call calc_grad_elem(ihole,ipart,res)
gradvec_old(indx)=res
end do
real*8 :: norm_grad
norm_grad=0.d0
do indx=1,nMonoEx
norm_grad+=gradvec_old(indx)*gradvec_old(indx)
end do
norm_grad=sqrt(norm_grad)
if (bavard) then
write(6,*)
write(6,*) ' Norm of the orbital gradient (via <0|EH|0>) : ', norm_grad
write(6,*)
endif
END_PROVIDER
subroutine calc_grad_elem(ihole,ipart,res)
BEGIN_DOC
! eq 18 of Siegbahn et al, Physica Scripta 1980
! we calculate 2 <Psi| H E_pq | Psi>, q=hole, p=particle
END_DOC
implicit none
integer :: ihole,ipart,mu,iii,ispin,ierr,nu,istate
real*8 :: res
integer(bit_kind), allocatable :: det_mu(:,:),det_mu_ex(:,:)
real*8 :: i_H_psi_array(N_states),phase
allocate(det_mu(N_int,2))
allocate(det_mu_ex(N_int,2))
res=0.D0
do mu=1,n_det
! get the string of the determinant
call det_extract(det_mu,mu,N_int)
do ispin=1,2
! do the monoexcitation on it
call det_copy(det_mu,det_mu_ex,N_int)
call do_signed_mono_excitation(det_mu,det_mu_ex,nu &
,ihole,ipart,ispin,phase,ierr)
if (ierr.eq.1) then
call i_H_psi(det_mu_ex,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase
end do
end if
end do
end do
! state-averaged gradient
res*=2.D0/dble(N_states)
end subroutine calc_grad_elem

171
src/casscf/gradient.irp.f Normal file
View File

@ -0,0 +1,171 @@
use bitmasks
BEGIN_PROVIDER [ integer, nMonoEx ]
BEGIN_DOC
! Number of single excitations
END_DOC
implicit none
nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb
END_PROVIDER
BEGIN_PROVIDER [integer, excit, (2,nMonoEx)]
&BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)]
BEGIN_DOC
! a list of the orbitals involved in the excitation
END_DOC
implicit none
integer :: i,t,a,ii,tt,aa,indx
indx=0
do ii=1,n_core_inact_orb
i=list_core_inact(ii)
do tt=1,n_act_orb
t=list_act(tt)
indx+=1
excit(1,indx)=i
excit(2,indx)=t
excit_class(indx)='c-a'
end do
end do
do ii=1,n_core_inact_orb
i=list_core_inact(ii)
do aa=1,n_virt_orb
a=list_virt(aa)
indx+=1
excit(1,indx)=i
excit(2,indx)=a
excit_class(indx)='c-v'
end do
end do
do tt=1,n_act_orb
t=list_act(tt)
do aa=1,n_virt_orb
a=list_virt(aa)
indx+=1
excit(1,indx)=t
excit(2,indx)=a
excit_class(indx)='a-v'
end do
end do
if (bavard) then
write(6,*) ' Filled the table of the Monoexcitations '
do indx=1,nMonoEx
write(6,*) ' ex ',indx,' : ',excit(1,indx),' -> ' &
,excit(2,indx),' ',excit_class(indx)
end do
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)]
BEGIN_DOC
! calculate the orbital gradient <Psi| H E_pq |Psi> from density
! matrices and integrals; Siegbahn et al, Phys Scr 1980
! eqs 14 a,b,c
END_DOC
implicit none
integer :: i,t,a,indx
real*8 :: gradvec_it,gradvec_ia,gradvec_ta
real*8 :: norm_grad
indx=0
do i=1,n_core_inact_orb
do t=1,n_act_orb
indx+=1
gradvec2(indx)=gradvec_it(i,t)
end do
end do
do i=1,n_core_inact_orb
do a=1,n_virt_orb
indx+=1
gradvec2(indx)=gradvec_ia(i,a)
end do
end do
do t=1,n_act_orb
do a=1,n_virt_orb
indx+=1
gradvec2(indx)=gradvec_ta(t,a)
end do
end do
norm_grad=0.d0
do indx=1,nMonoEx
norm_grad+=gradvec2(indx)*gradvec2(indx)
end do
norm_grad=sqrt(norm_grad)
write(6,*)
write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad
write(6,*)
END_PROVIDER
real*8 function gradvec_it(i,t)
BEGIN_DOC
! the orbital gradient core/inactive -> active
! we assume natural orbitals
END_DOC
implicit none
integer :: i,t
integer :: ii,tt,v,vv,x,y
integer :: x3,y3
ii=list_core_inact(i)
tt=list_act(t)
gradvec_it=2.D0*(Fipq(tt,ii)+Fapq(tt,ii))
gradvec_it-=occnum(tt)*Fipq(ii,tt)
do v=1,n_act_orb
vv=list_act(v)
do x=1,n_act_orb
x3=x+n_core_inact_orb
do y=1,n_act_orb
y3=y+n_core_inact_orb
gradvec_it-=2.D0*P0tuvx_no(t,v,x,y)*bielec_PQxx_no(ii,vv,x3,y3)
end do
end do
end do
gradvec_it*=2.D0
end function gradvec_it
real*8 function gradvec_ia(i,a)
BEGIN_DOC
! the orbital gradient core/inactive -> virtual
END_DOC
implicit none
integer :: i,a,ii,aa
ii=list_core_inact(i)
aa=list_virt(a)
gradvec_ia=2.D0*(Fipq(aa,ii)+Fapq(aa,ii))
gradvec_ia*=2.D0
end function gradvec_ia
real*8 function gradvec_ta(t,a)
BEGIN_DOC
! the orbital gradient active -> virtual
! we assume natural orbitals
END_DOC
implicit none
integer :: t,a,tt,aa,v,vv,x,y
tt=list_act(t)
aa=list_virt(a)
gradvec_ta=0.D0
gradvec_ta+=occnum(tt)*Fipq(aa,tt)
do v=1,n_act_orb
do x=1,n_act_orb
do y=1,n_act_orb
gradvec_ta+=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,aa)
end do
end do
end do
gradvec_ta*=2.D0
end function gradvec_ta

656
src/casscf/hessian.irp.f Normal file
View File

@ -0,0 +1,656 @@
use bitmasks
BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)]
BEGIN_DOC
! calculate the orbital hessian 2 <Psi| E_pq H E_rs |Psi>
! + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi> by hand,
! determinant per determinant, as for the gradient
!
! we assume that we have natural active orbitals
END_DOC
implicit none
integer :: indx,ihole,ipart
integer :: jndx,jhole,jpart
character*3 :: iexc,jexc
real*8 :: res
if (bavard) then
write(6,*) ' providing Hessian matrix hessmat '
write(6,*) ' nMonoEx = ',nMonoEx
endif
do indx=1,nMonoEx
do jndx=1,nMonoEx
hessmat(indx,jndx)=0.D0
end do
end do
do indx=1,nMonoEx
ihole=excit(1,indx)
ipart=excit(2,indx)
iexc=excit_class(indx)
do jndx=indx,nMonoEx
jhole=excit(1,jndx)
jpart=excit(2,jndx)
jexc=excit_class(jndx)
call calc_hess_elem(ihole,ipart,jhole,jpart,res)
hessmat(indx,jndx)=res
hessmat(jndx,indx)=res
end do
end do
END_PROVIDER
subroutine calc_hess_elem(ihole,ipart,jhole,jpart,res)
BEGIN_DOC
! eq 19 of Siegbahn et al, Physica Scripta 1980
! we calculate 2 <Psi| E_pq H E_rs |Psi>
! + <Psi| E_pq E_rs H |Psi> + <Psi| E_rs E_pq H |Psi>
! average over all states is performed.
! no transition between states.
END_DOC
implicit none
integer :: ihole,ipart,ispin,mu,istate
integer :: jhole,jpart,jspin
integer :: mu_pq, mu_pqrs, mu_rs, mu_rspq, nu_rs,nu
real*8 :: res
integer(bit_kind), allocatable :: det_mu(:,:)
integer(bit_kind), allocatable :: det_nu(:,:)
integer(bit_kind), allocatable :: det_mu_pq(:,:)
integer(bit_kind), allocatable :: det_mu_rs(:,:)
integer(bit_kind), allocatable :: det_nu_rs(:,:)
integer(bit_kind), allocatable :: det_mu_pqrs(:,:)
integer(bit_kind), allocatable :: det_mu_rspq(:,:)
real*8 :: i_H_psi_array(N_states),phase,phase2,phase3
real*8 :: i_H_j_element
allocate(det_mu(N_int,2))
allocate(det_nu(N_int,2))
allocate(det_mu_pq(N_int,2))
allocate(det_mu_rs(N_int,2))
allocate(det_nu_rs(N_int,2))
allocate(det_mu_pqrs(N_int,2))
allocate(det_mu_rspq(N_int,2))
integer :: mu_pq_possible
integer :: mu_rs_possible
integer :: nu_rs_possible
integer :: mu_pqrs_possible
integer :: mu_rspq_possible
res=0.D0
! the terms <0|E E H |0>
do mu=1,n_det
! get the string of the determinant
call det_extract(det_mu,mu,N_int)
do ispin=1,2
! do the monoexcitation pq on it
call det_copy(det_mu,det_mu_pq,N_int)
call do_signed_mono_excitation(det_mu,det_mu_pq,mu_pq &
,ihole,ipart,ispin,phase,mu_pq_possible)
if (mu_pq_possible.eq.1) then
! possible, but not necessarily in the list
! do the second excitation
do jspin=1,2
call det_copy(det_mu_pq,det_mu_pqrs,N_int)
call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
,jhole,jpart,jspin,phase2,mu_pqrs_possible)
! excitation possible
if (mu_pqrs_possible.eq.1) then
call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
end do
end if
! try the de-excitation with opposite sign
call det_copy(det_mu_pq,det_mu_pqrs,N_int)
call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs&
,jpart,jhole,jspin,phase2,mu_pqrs_possible)
phase2=-phase2
! excitation possible
if (mu_pqrs_possible.eq.1) then
call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2
end do
end if
end do
end if
! exchange the notion of pq and rs
! do the monoexcitation rs on the initial determinant
call det_copy(det_mu,det_mu_rs,N_int)
call do_signed_mono_excitation(det_mu,det_mu_rs,mu_rs &
,jhole,jpart,ispin,phase2,mu_rs_possible)
if (mu_rs_possible.eq.1) then
! do the second excitation
do jspin=1,2
call det_copy(det_mu_rs,det_mu_rspq,N_int)
call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
,ihole,ipart,jspin,phase3,mu_rspq_possible)
! excitation possible (of course, the result is outside the CAS)
if (mu_rspq_possible.eq.1) then
call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
end do
end if
! we may try the de-excitation, with opposite sign
call det_copy(det_mu_rs,det_mu_rspq,N_int)
call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq&
,ipart,ihole,jspin,phase3,mu_rspq_possible)
phase3=-phase3
! excitation possible (of course, the result is outside the CAS)
if (mu_rspq_possible.eq.1) then
call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int &
,N_det,N_det,N_states,i_H_psi_array)
do istate=1,N_states
res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3
end do
end if
end do
end if
!
! the operator E H E, we have to do a double loop over the determinants
! we still have the determinant mu_pq and the phase in memory
if (mu_pq_possible.eq.1) then
do nu=1,N_det
call det_extract(det_nu,nu,N_int)
do jspin=1,2
call det_copy(det_nu,det_nu_rs,N_int)
call do_signed_mono_excitation(det_nu,det_nu_rs,nu_rs &
,jhole,jpart,jspin,phase2,nu_rs_possible)
! excitation possible ?
if (nu_rs_possible.eq.1) then
call i_H_j(det_mu_pq,det_nu_rs,N_int,i_H_j_element)
do istate=1,N_states
res+=2.D0*i_H_j_element*psi_coef(mu,istate) &
*psi_coef(nu,istate)*phase*phase2
end do
end if
end do
end do
end if
end do
end do
! state-averaged Hessian
res*=1.D0/dble(N_states)
end subroutine calc_hess_elem
BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)]
BEGIN_DOC
! explicit hessian matrix from density matrices and integrals
! of course, this will be used for a direct Davidson procedure later
! we will not store the matrix in real life
! formulas are broken down as functions for the 6 classes of matrix elements
!
END_DOC
implicit none
integer :: i,j,t,u,a,b,indx,jndx,bstart,ustart,indx_shift
real*8 :: hessmat_itju
real*8 :: hessmat_itja
real*8 :: hessmat_itua
real*8 :: hessmat_iajb
real*8 :: hessmat_iatb
real*8 :: hessmat_taub
if (bavard) then
write(6,*) ' providing Hessian matrix hessmat2 '
write(6,*) ' nMonoEx = ',nMonoEx
endif
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessmat2,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
!$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift)
!$OMP DO
do i=1,n_core_inact_orb
do t=1,n_act_orb
indx = t + (i-1)*n_act_orb
jndx=indx
do j=i,n_core_inact_orb
if (i.eq.j) then
ustart=t
else
ustart=1
end if
do u=ustart,n_act_orb
hessmat2(jndx,indx)=hessmat_itju(i,t,j,u)
jndx+=1
end do
end do
do j=1,n_core_inact_orb
do a=1,n_virt_orb
hessmat2(jndx,indx)=hessmat_itja(i,t,j,a)
jndx+=1
end do
end do
do u=1,n_act_orb
do a=1,n_virt_orb
hessmat2(jndx,indx)=hessmat_itua(i,t,u,a)
jndx+=1
end do
end do
end do
end do
!$OMP END DO NOWAIT
indx_shift = n_core_inact_orb*n_act_orb
!$OMP DO
do a=1,n_virt_orb
do i=1,n_core_inact_orb
indx = a + (i-1)*n_virt_orb + indx_shift
jndx=indx
do j=i,n_core_inact_orb
if (i.eq.j) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
hessmat2(jndx,indx)=hessmat_iajb(i,a,j,b)
jndx+=1
end do
end do
do t=1,n_act_orb
do b=1,n_virt_orb
hessmat2(jndx,indx)=hessmat_iatb(i,a,t,b)
jndx+=1
end do
end do
end do
end do
!$OMP END DO NOWAIT
indx_shift += n_core_inact_orb*n_virt_orb
!$OMP DO
do a=1,n_virt_orb
do t=1,n_act_orb
indx = a + (t-1)*n_virt_orb + indx_shift
jndx=indx
do u=t,n_act_orb
if (t.eq.u) then
bstart=a
else
bstart=1
end if
do b=bstart,n_virt_orb
hessmat2(jndx,indx)=hessmat_taub(t,a,u,b)
jndx+=1
end do
end do
end do
end do
!$OMP END DO
!$OMP END PARALLEL
do jndx=1,nMonoEx
do indx=1,jndx-1
hessmat2(indx,jndx) = hessmat2(jndx,indx)
enddo
enddo
END_PROVIDER
real*8 function hessmat_itju(i,t,j,u)
BEGIN_DOC
! the orbital hessian for core/inactive -> active, core/inactive -> active
! i, t, j, u are list indices, the corresponding orbitals are ii,tt,jj,uu
!
! we assume natural orbitals
END_DOC
implicit none
integer :: i,t,j,u,ii,tt,uu,v,vv,x,xx,y,jj
real*8 :: term,t2
ii=list_core_inact(i)
tt=list_act(t)
if (i.eq.j) then
if (t.eq.u) then
! diagonal element
term=occnum(tt)*Fipq(ii,ii)+2.D0*(Fipq(tt,tt)+Fapq(tt,tt)) &
-2.D0*(Fipq(ii,ii)+Fapq(ii,ii))
term+=2.D0*(3.D0*bielec_pxxq_no(tt,i,i,tt)-bielec_pqxx_no(tt,tt,i,i))
term-=2.D0*occnum(tt)*(3.D0*bielec_pxxq_no(tt,i,i,tt) &
-bielec_pqxx_no(tt,tt,i,i))
term-=occnum(tt)*Fipq(tt,tt)
do v=1,n_act_orb
vv=list_act(v)
do x=1,n_act_orb
xx=list_act(x)
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
bielec_pxxq_no(vv,i,i,xx))
do y=1,n_act_orb
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
end do
end do
end do
else
! it/iu, t != u
uu=list_act(u)
term=2.D0*(Fipq(tt,uu)+Fapq(tt,uu))
term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
-bielec_PQxx_no(tt,uu,i,j))
term-=occnum(tt)*Fipq(uu,tt)
term-=(occnum(tt)+occnum(uu)) &
*(3.D0*bielec_PxxQ_no(tt,i,i,uu)-bielec_PQxx_no(uu,tt,i,i))
do v=1,n_act_orb
vv=list_act(v)
! term-=D0tu(u,v)*Fipq(tt,vv) ! published, but inverting t and u seems more correct
do x=1,n_act_orb
xx=list_act(x)
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,i) &
+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
*bielec_pxxq_no(vv,i,i,xx))
do y=1,n_act_orb
term-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(u,v,y,xx)
end do
end do
end do
end if
else
! it/ju
jj=list_core_inact(j)
uu=list_act(u)
if (t.eq.u) then
term=occnum(tt)*Fipq(ii,jj)
term-=2.D0*(Fipq(ii,jj)+Fapq(ii,jj))
else
term=0.D0
end if
term+=2.D0*(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
-bielec_PQxx_no(tt,uu,i,j))
term-=(occnum(tt)+occnum(uu))* &
(4.D0*bielec_PxxQ_no(tt,i,j,uu)-bielec_PxxQ_no(uu,i,j,tt) &
-bielec_PQxx_no(uu,tt,i,j))
do v=1,n_act_orb
vv=list_act(v)
do x=1,n_act_orb
xx=list_act(x)
term+=2.D0*(P0tuvx_no(u,t,v,x)*bielec_pqxx_no(vv,xx,i,j) &
+(P0tuvx_no(u,x,v,t)+P0tuvx_no(u,x,t,v)) &
*bielec_pxxq_no(vv,i,j,xx))
end do
end do
end if
term*=2.D0
hessmat_itju=term
end function hessmat_itju
real*8 function hessmat_itja(i,t,j,a)
BEGIN_DOC
! the orbital hessian for core/inactive -> active, core/inactive -> virtual
END_DOC
implicit none
integer :: i,t,j,a,ii,tt,jj,aa,v,vv,x,y
real*8 :: term
! it/ja
ii=list_core_inact(i)
tt=list_act(t)
jj=list_core_inact(j)
aa=list_virt(a)
term=2.D0*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
term-=occnum(tt)*(4.D0*bielec_pxxq_no(aa,j,i,tt) &
-bielec_pqxx_no(aa,tt,i,j) -bielec_pxxq_no(aa,i,j,tt))
if (i.eq.j) then
term+=2.D0*(Fipq(aa,tt)+Fapq(aa,tt))
term-=0.5D0*occnum(tt)*Fipq(aa,tt)
do v=1,n_act_orb
do x=1,n_act_orb
do y=1,n_act_orb
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,aa)
end do
end do
end do
end if
term*=2.D0
hessmat_itja=term
end function hessmat_itja
real*8 function hessmat_itua(i,t,u,a)
BEGIN_DOC
! the orbital hessian for core/inactive -> active, active -> virtual
END_DOC
implicit none
integer :: i,t,u,a,ii,tt,uu,aa,v,vv,x,xx,u3,t3,v3
real*8 :: term
ii=list_core_inact(i)
tt=list_act(t)
t3=t+n_core_inact_orb
uu=list_act(u)
u3=u+n_core_inact_orb
aa=list_virt(a)
if (t.eq.u) then
term=-occnum(tt)*Fipq(aa,ii)
else
term=0.D0
end if
term-=occnum(uu)*(bielec_pqxx_no(aa,ii,t3,u3)-4.D0*bielec_pqxx_no(aa,uu,t3,i)&
+bielec_pxxq_no(aa,t3,u3,ii))
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
integer :: x3
xx=list_act(x)
x3=x+n_core_inact_orb
term-=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,ii,v3,x3) &
+(P0tuvx_no(t,v,u,x)+P0tuvx_no(t,v,x,u)) &
*bielec_pqxx_no(aa,xx,v3,i))
end do
end do
if (t.eq.u) then
term+=Fipq(aa,ii)+Fapq(aa,ii)
end if
term*=2.D0
hessmat_itua=term
end function hessmat_itua
real*8 function hessmat_iajb(i,a,j,b)
BEGIN_DOC
! the orbital hessian for core/inactive -> virtual, core/inactive -> virtual
END_DOC
implicit none
integer :: i,a,j,b,ii,aa,jj,bb
real*8 :: term
ii=list_core_inact(i)
aa=list_virt(a)
if (i.eq.j) then
if (a.eq.b) then
! ia/ia
term=2.D0*(Fipq(aa,aa)+Fapq(aa,aa)-Fipq(ii,ii)-Fapq(ii,ii))
term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,aa)-bielec_pqxx_no(aa,aa,i,i))
else
bb=list_virt(b)
! ia/ib
term=2.D0*(Fipq(aa,bb)+Fapq(aa,bb))
term+=2.D0*(3.D0*bielec_pxxq_no(aa,i,i,bb)-bielec_pqxx_no(aa,bb,i,i))
end if
else
! ia/jb
jj=list_core_inact(j)
bb=list_virt(b)
term=2.D0*(4.D0*bielec_pxxq_no(aa,i,j,bb)-bielec_pqxx_no(aa,bb,i,j) &
-bielec_pxxq_no(aa,j,i,bb))
if (a.eq.b) then
term-=2.D0*(Fipq(ii,jj)+Fapq(ii,jj))
end if
end if
term*=2.D0
hessmat_iajb=term
end function hessmat_iajb
real*8 function hessmat_iatb(i,a,t,b)
BEGIN_DOC
! the orbital hessian for core/inactive -> virtual, active -> virtual
END_DOC
implicit none
integer :: i,a,t,b,ii,aa,tt,bb,v,vv,x,y,v3,t3
real*8 :: term
ii=list_core_inact(i)
aa=list_virt(a)
tt=list_act(t)
bb=list_virt(b)
t3=t+n_core_inact_orb
term=occnum(tt)*(4.D0*bielec_pxxq_no(aa,i,t3,bb)-bielec_pxxq_no(aa,t3,i,bb)&
-bielec_pqxx_no(aa,bb,i,t3))
if (a.eq.b) then
term-=Fipq(tt,ii)+Fapq(tt,ii)
term-=0.5D0*occnum(tt)*Fipq(tt,ii)
do v=1,n_act_orb
do x=1,n_act_orb
do y=1,n_act_orb
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,ii)
end do
end do
end do
end if
term*=2.D0
hessmat_iatb=term
end function hessmat_iatb
real*8 function hessmat_taub(t,a,u,b)
BEGIN_DOC
! the orbital hessian for act->virt,act->virt
END_DOC
implicit none
integer :: t,a,u,b,tt,aa,uu,bb,v,vv,x,xx,y
integer :: v3,x3
real*8 :: term,t1,t2,t3
tt=list_act(t)
aa=list_virt(a)
if (t == u) then
if (a == b) then
! ta/ta
t1=occnum(tt)*Fipq(aa,aa)
t2=0.D0
t3=0.D0
t1-=occnum(tt)*Fipq(tt,tt)
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
t2+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,aa,v3,x3) &
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v))* &
bielec_pxxq_no(aa,x3,v3,aa))
do y=1,n_act_orb
t3-=2.D0*P0tuvx_no(t,v,x,y)*bielecCI_no(t,v,y,xx)
end do
end do
end do
term=t1+t2+t3
else
bb=list_virt(b)
! ta/tb b/=a
term=occnum(tt)*Fipq(aa,bb)
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
term+=2.D0*(P0tuvx_no(t,t,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
+(P0tuvx_no(t,x,v,t)+P0tuvx_no(t,x,t,v)) &
*bielec_pxxq_no(aa,x3,v3,bb))
end do
end do
end if
else
! ta/ub t/=u
uu=list_act(u)
bb=list_virt(b)
term=0.D0
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
term+=2.D0*(P0tuvx_no(t,u,v,x)*bielec_pqxx_no(aa,bb,v3,x3) &
+(P0tuvx_no(t,x,v,u)+P0tuvx_no(t,x,u,v)) &
*bielec_pxxq_no(aa,x3,v3,bb))
end do
end do
if (a.eq.b) then
term-=0.5D0*(occnum(tt)*Fipq(uu,tt)+occnum(uu)*Fipq(tt,uu))
do v=1,n_act_orb
do y=1,n_act_orb
do x=1,n_act_orb
term-=P0tuvx_no(t,v,x,y)*bielecCI_no(x,y,v,uu)
term-=P0tuvx_no(u,v,x,y)*bielecCI_no(x,y,v,tt)
end do
end do
end do
end if
end if
term*=2.D0
hessmat_taub=term
end function hessmat_taub
BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)]
BEGIN_DOC
! the diagonal of the Hessian, needed for the Davidson procedure
END_DOC
implicit none
integer :: i,t,a,indx,indx_shift
real*8 :: hessmat_itju,hessmat_iajb,hessmat_taub
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(hessdiag,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) &
!$OMP PRIVATE(i,indx,t,a,indx_shift)
!$OMP DO
do i=1,n_core_inact_orb
do t=1,n_act_orb
indx = t + (i-1)*n_act_orb
hessdiag(indx)=hessmat_itju(i,t,i,t)
end do
end do
!$OMP END DO NOWAIT
indx_shift = n_core_inact_orb*n_act_orb
!$OMP DO
do a=1,n_virt_orb
do i=1,n_core_inact_orb
indx = a + (i-1)*n_virt_orb + indx_shift
hessdiag(indx)=hessmat_iajb(i,a,i,a)
end do
end do
!$OMP END DO NOWAIT
indx_shift += n_core_inact_orb*n_virt_orb
!$OMP DO
do a=1,n_virt_orb
do t=1,n_act_orb
indx = a + (t-1)*n_virt_orb + indx_shift
hessdiag(indx)=hessmat_taub(t,a,t,a)
end do
end do
!$OMP END DO
!$OMP END PARALLEL
END_PROVIDER

View File

@ -0,0 +1,80 @@
BEGIN_PROVIDER [real*8, Fipq, (mo_num,mo_num) ]
BEGIN_DOC
! the inactive Fock matrix, in molecular orbitals
END_DOC
implicit none
integer :: p,q,k,kk,t,tt,u,uu
do q=1,mo_num
do p=1,mo_num
Fipq(p,q)=one_ints_no(p,q)
end do
end do
! the inactive Fock matrix
do k=1,n_core_inact_orb
kk=list_core_inact(k)
do q=1,mo_num
do p=1,mo_num
Fipq(p,q)+=2.D0*bielec_pqxx_no(p,q,k,k) -bielec_pxxq_no(p,k,k,q)
end do
end do
end do
if (bavard) then
integer :: i
write(6,*)
write(6,*) ' the diagonal of the inactive effective Fock matrix '
write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
write(6,*)
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, Fapq, (mo_num,mo_num) ]
BEGIN_DOC
! the active active Fock matrix, in molecular orbitals
! we create them in MOs, quite expensive
!
! for an implementation in AOs we need first the natural orbitals
! for forming an active density matrix in AOs
!
END_DOC
implicit none
integer :: p,q,k,kk,t,tt,u,uu
Fapq = 0.d0
! the active Fock matrix, D0tu is diagonal
do t=1,n_act_orb
tt=list_act(t)
do q=1,mo_num
do p=1,mo_num
Fapq(p,q)+=occnum(tt) &
*(bielec_pqxx_no(p,q,tt,tt)-0.5D0*bielec_pxxq_no(p,tt,tt,q))
end do
end do
end do
if (bavard) then
integer :: i
write(6,*)
write(6,*) ' the effective Fock matrix over MOs'
write(6,*)
write(6,*)
write(6,*) ' the diagonal of the inactive effective Fock matrix '
write(6,'(5(i3,F12.5))') (i,Fipq(i,i),i=1,mo_num)
write(6,*)
write(6,*)
write(6,*) ' the diagonal of the active Fock matrix '
write(6,'(5(i3,F12.5))') (i,Fapq(i,i),i=1,mo_num)
write(6,*)
end if
END_PROVIDER

231
src/casscf/natorb.irp.f Normal file
View File

@ -0,0 +1,231 @@
BEGIN_PROVIDER [real*8, occnum, (mo_num)]
implicit none
BEGIN_DOC
! MO occupation numbers
END_DOC
integer :: i
occnum=0.D0
do i=1,n_core_inact_orb
occnum(list_core_inact(i))=2.D0
end do
do i=1,n_act_orb
occnum(list_act(i))=occ_act(i)
end do
if (bavard) then
write(6,*) ' occupation numbers '
do i=1,mo_num
write(6,*) i,occnum(i)
end do
endif
END_PROVIDER
BEGIN_PROVIDER [ real*8, natorbsCI, (n_act_orb,n_act_orb) ]
&BEGIN_PROVIDER [ real*8, occ_act, (n_act_orb) ]
implicit none
BEGIN_DOC
! Natural orbitals of CI
END_DOC
integer :: i, j
double precision :: Vt(n_act_orb,n_act_orb)
! call lapack_diag(occ_act,natorbsCI,D0tu,n_act_orb,n_act_orb)
call svd(D0tu, size(D0tu,1), natorbsCI,size(natorbsCI,1), occ_act, Vt, size(Vt,1),n_act_orb,n_act_orb)
if (bavard) then
write(6,*) ' found occupation numbers as '
do i=1,n_act_orb
write(6,*) i,occ_act(i)
end do
integer :: nmx
real*8 :: xmx
do i=1,n_act_orb
! largest element of the eigenvector should be positive
xmx=0.D0
nmx=0
do j=1,n_act_orb
if (abs(natOrbsCI(j,i)).gt.xmx) then
nmx=j
xmx=abs(natOrbsCI(j,i))
end if
end do
xmx=sign(1.D0,natOrbsCI(nmx,i))
do j=1,n_act_orb
natOrbsCI(j,i)*=xmx
end do
write(6,*) ' Eigenvector No ',i
write(6,'(5(I3,F12.5))') (j,natOrbsCI(j,i),j=1,n_act_orb)
end do
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, P0tuvx_no, (n_act_orb,n_act_orb,n_act_orb,n_act_orb)]
implicit none
BEGIN_DOC
! 4-index transformation of 2part matrices
END_DOC
integer :: i,j,k,l,p,q
real*8 :: d(n_act_orb)
! index per index
! first quarter
P0tuvx_no(:,:,:,:) = P0tuvx(:,:,:,:)
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=P0tuvx_no(q,j,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(p,j,k,l)=d(p)
end do
end do
end do
end do
! 2nd quarter
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=P0tuvx_no(j,q,k,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(j,p,k,l)=d(p)
end do
end do
end do
end do
! 3rd quarter
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=P0tuvx_no(j,k,q,l)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(j,k,p,l)=d(p)
end do
end do
end do
end do
! 4th quarter
do j=1,n_act_orb
do k=1,n_act_orb
do l=1,n_act_orb
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=P0tuvx_no(j,k,l,q)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
P0tuvx_no(j,k,l,p)=d(p)
end do
end do
end do
end do
END_PROVIDER
BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! Transformed one-e integrals
END_DOC
integer :: i,j, p, q
real*8 :: d(n_act_orb)
one_ints_no(:,:)=mo_one_e_integrals(:,:)
! 1st half-trf
do j=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=one_ints_no(list_act(q),j)*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
one_ints_no(list_act(p),j)=d(p)
end do
end do
! 2nd half-trf
do j=1,mo_num
do p=1,n_act_orb
d(p)=0.D0
end do
do p=1,n_act_orb
do q=1,n_act_orb
d(p)+=one_ints_no(j,list_act(q))*natorbsCI(q,p)
end do
end do
do p=1,n_act_orb
one_ints_no(j,list_act(p))=d(p)
end do
end do
END_PROVIDER
BEGIN_PROVIDER [ double precision, NatOrbsCI_mos, (mo_num, mo_num) ]
implicit none
BEGIN_DOC
! Rotation matrix from current MOs to the CI natural MOs
END_DOC
integer :: p,q
NatOrbsCI_mos(:,:) = 0.d0
do q = 1,mo_num
NatOrbsCI_mos(q,q) = 1.d0
enddo
do q = 1,n_act_orb
do p = 1,n_act_orb
NatOrbsCI_mos(list_act(p),list_act(q)) = natorbsCI(p,q)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
implicit none
BEGIN_DOC
! FCI natural orbitals
END_DOC
call dgemm('N','N', ao_num,mo_num,mo_num,1.d0, &
mo_coef, size(mo_coef,1), &
NatOrbsCI_mos, size(NatOrbsCI_mos,1), 0.d0, &
NatOrbsFCI, size(NatOrbsFCI,1))
END_PROVIDER

221
src/casscf/neworbs.irp.f Normal file
View File

@ -0,0 +1,221 @@
BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)]
implicit none
BEGIN_DOC
! Single-excitation matrix
END_DOC
integer :: i,j
do i=1,nMonoEx+1
do j=1,nMonoEx+1
SXmatrix(i,j)=0.D0
end do
end do
do i=1,nMonoEx
SXmatrix(1,i+1)=gradvec2(i)
SXmatrix(1+i,1)=gradvec2(i)
end do
do i=1,nMonoEx
do j=1,nMonoEx
SXmatrix(i+1,j+1)=hessmat2(i,j)
SXmatrix(j+1,i+1)=hessmat2(i,j)
end do
end do
do i = 1, nMonoEx
SXmatrix(i+1,i+1) += level_shift_casscf
enddo
if (bavard) then
do i=2,nMonoEx
write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i)
end do
end if
END_PROVIDER
BEGIN_PROVIDER [real*8, SXeigenvec, (nMonoEx+1,nMonoEx+1)]
&BEGIN_PROVIDER [real*8, SXeigenval, (nMonoEx+1)]
implicit none
BEGIN_DOC
! Eigenvectors/eigenvalues of the single-excitation matrix
END_DOC
call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1)
if (bavard) then
write(6,*) ' SXdiag : lowest 5 eigenvalues '
write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1)
if(nmonoex.gt.0)then
write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2)
write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3)
write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4)
write(6,*) ' 5 - ',SXeigenval(5),SXeigenvec(1,5)
endif
write(6,*)
write(6,*) ' SXdiag : lowest eigenvalue = ',SXeigenval(1)
endif
END_PROVIDER
BEGIN_PROVIDER [real*8, energy_improvement]
implicit none
if(state_following_casscf)then
energy_improvement = SXeigenval(best_vector_ovrlp_casscf)
else
energy_improvement = SXeigenval(1)
endif
END_PROVIDER
BEGIN_PROVIDER [ integer, best_vector_ovrlp_casscf ]
&BEGIN_PROVIDER [ double precision, best_overlap_casscf ]
implicit none
integer :: i
double precision :: c0
best_overlap_casscf = 0.D0
best_vector_ovrlp_casscf = -1000
do i=1,nMonoEx+1
if (SXeigenval(i).lt.0.D0) then
if (abs(SXeigenvec(1,i)).gt.best_overlap_casscf) then
best_overlap_casscf=abs(SXeigenvec(1,i))
best_vector_ovrlp_casscf = i
end if
end if
end do
if(best_vector_ovrlp_casscf.lt.0)then
best_vector_ovrlp_casscf = minloc(SXeigenval,nMonoEx+1)
endif
c0=SXeigenvec(1,best_vector_ovrlp_casscf)
if (bavard) then
write(6,*) ' SXdiag : eigenvalue for best overlap with '
write(6,*) ' previous orbitals = ',SXeigenval(best_vector_ovrlp_casscf)
write(6,*) ' weight of the 1st element ',c0
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, SXvector, (nMonoEx+1)]
implicit none
BEGIN_DOC
! Best eigenvector of the single-excitation matrix
END_DOC
integer :: i
double precision :: c0
c0=SXeigenvec(1,best_vector_ovrlp_casscf)
do i=1,nMonoEx+1
SXvector(i)=SXeigenvec(i,best_vector_ovrlp_casscf)/c0
end do
END_PROVIDER
BEGIN_PROVIDER [double precision, NewOrbs, (ao_num,mo_num) ]
implicit none
BEGIN_DOC
! Updated orbitals
END_DOC
integer :: i,j,ialph
if(state_following_casscf)then
print*,'Using the state following casscf '
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
NatOrbsFCI, size(NatOrbsFCI,1), &
Umat, size(Umat,1), 0.d0, &
NewOrbs, size(NewOrbs,1))
level_shift_casscf *= 0.5D0
level_shift_casscf = max(level_shift_casscf,0.002d0)
!touch level_shift_casscf
else
if(best_vector_ovrlp_casscf.ne.1.and.n_orb_swap.ne.0)then
print*,'Taking the lowest root for the CASSCF'
print*,'!!! SWAPPING MOS !!!!!!'
level_shift_casscf *= 2.D0
level_shift_casscf = min(level_shift_casscf,0.5d0)
print*,'level_shift_casscf = ',level_shift_casscf
NewOrbs = switch_mo_coef
!mo_coef = switch_mo_coef
!soft_touch mo_coef
!call save_mos_no_occ
!stop
else
level_shift_casscf *= 0.5D0
level_shift_casscf = max(level_shift_casscf,0.002d0)
!touch level_shift_casscf
call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
NatOrbsFCI, size(NatOrbsFCI,1), &
Umat, size(Umat,1), 0.d0, &
NewOrbs, size(NewOrbs,1))
endif
endif
END_PROVIDER
BEGIN_PROVIDER [real*8, Umat, (mo_num,mo_num) ]
implicit none
BEGIN_DOC
! Orbital rotation matrix
END_DOC
integer :: i,j,indx,k,iter,t,a,ii,tt,aa
logical :: converged
real*8 :: Tpotmat (mo_num,mo_num), Tpotmat2 (mo_num,mo_num)
real*8 :: Tmat(mo_num,mo_num)
real*8 :: f
! the orbital rotation matrix T
Tmat(:,:)=0.D0
indx=1
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do t=1,n_act_orb
tt=list_act(t)
indx+=1
Tmat(ii,tt)= SXvector(indx)
Tmat(tt,ii)=-SXvector(indx)
end do
end do
do i=1,n_core_inact_orb
ii=list_core_inact(i)
do a=1,n_virt_orb
aa=list_virt(a)
indx+=1
Tmat(ii,aa)= SXvector(indx)
Tmat(aa,ii)=-SXvector(indx)
end do
end do
do t=1,n_act_orb
tt=list_act(t)
do a=1,n_virt_orb
aa=list_virt(a)
indx+=1
Tmat(tt,aa)= SXvector(indx)
Tmat(aa,tt)=-SXvector(indx)
end do
end do
! Form the exponential
Tpotmat(:,:)=0.D0
Umat(:,:) =0.D0
do i=1,mo_num
Tpotmat(i,i)=1.D0
Umat(i,i) =1.d0
end do
iter=0
converged=.false.
do while (.not.converged)
iter+=1
f = 1.d0 / dble(iter)
Tpotmat2(:,:) = Tpotmat(:,:) * f
call dgemm('N','N', mo_num,mo_num,mo_num,1.d0, &
Tpotmat2, size(Tpotmat2,1), &
Tmat, size(Tmat,1), 0.d0, &
Tpotmat, size(Tpotmat,1))
Umat(:,:) = Umat(:,:) + Tpotmat(:,:)
converged = ( sum(abs(Tpotmat(:,:))) < 1.d-6).or.(iter>30)
end do
END_PROVIDER

View File

@ -0,0 +1,70 @@
subroutine reorder_orbitals_for_casscf
implicit none
BEGIN_DOC
! routine that reorders the orbitals of the CASSCF in terms block of core, active and virtual
END_DOC
integer :: i,j,iorb
integer, allocatable :: iorder(:),array(:)
allocate(iorder(mo_num),array(mo_num))
do i = 1, n_core_orb
iorb = list_core(i)
array(iorb) = i
enddo
do i = 1, n_inact_orb
iorb = list_inact(i)
array(iorb) = mo_num + i
enddo
do i = 1, n_act_orb
iorb = list_act(i)
array(iorb) = 2 * mo_num + i
enddo
do i = 1, n_virt_orb
iorb = list_virt(i)
array(iorb) = 3 * mo_num + i
enddo
do i = 1, mo_num
iorder(i) = i
enddo
call isort(array,iorder,mo_num)
double precision, allocatable :: mo_coef_new(:,:)
allocate(mo_coef_new(ao_num,mo_num))
do i = 1, mo_num
mo_coef_new(:,i) = mo_coef(:,iorder(i))
enddo
mo_coef = mo_coef_new
touch mo_coef
list_core_reverse = 0
do i = 1, n_core_orb
list_core(i) = i
list_core_reverse(i) = i
mo_class(i) = "Core"
enddo
list_inact_reverse = 0
do i = 1, n_inact_orb
list_inact(i) = i + n_core_orb
list_inact_reverse(i+n_core_orb) = i
mo_class(i+n_core_orb) = "Inactive"
enddo
list_act_reverse = 0
do i = 1, n_act_orb
list_act(i) = n_core_inact_orb + i
list_act_reverse(n_core_inact_orb + i) = i
mo_class(n_core_inact_orb + i) = "Active"
enddo
list_virt_reverse = 0
do i = 1, n_virt_orb
list_virt(i) = n_core_inact_orb + n_act_orb + i
list_virt_reverse(n_core_inact_orb + n_act_orb + i) = i
mo_class(n_core_inact_orb + n_act_orb + i) = "Virtual"
enddo
touch list_core_reverse list_core list_inact list_inact_reverse list_act list_act_reverse list_virt list_virt_reverse
end

View File

@ -0,0 +1,9 @@
subroutine save_energy(E,pt2)
implicit none
BEGIN_DOC
! Saves the energy in |EZFIO|.
END_DOC
double precision, intent(in) :: E(N_states), pt2(N_states)
call ezfio_set_casscf_energy(E(1:N_states))
call ezfio_set_casscf_energy_pt2(E(1:N_states)+pt2(1:N_states))
end

207
src/casscf/superci_dm.irp.f Normal file
View File

@ -0,0 +1,207 @@
BEGIN_PROVIDER [double precision, super_ci_dm, (mo_num,mo_num)]
implicit none
BEGIN_DOC
! density matrix of the super CI matrix, in the basis of NATURAL ORBITALS OF THE CASCI WF
!
! This is obtained from annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
!
! WARNING ::: in the equation B3.d there is a TYPO with a forgotten MINUS SIGN (see variable mat_tmp_dm_super_ci )
END_DOC
super_ci_dm = 0.d0
integer :: i,j,iorb,jorb
integer :: a,aorb,b,borb
integer :: t,torb,v,vorb,u,uorb,x,xorb
double precision :: c0,ci
c0 = SXeigenvec(1,1)
! equation B3.a of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
! loop over the core/inact
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(iorb,iorb) = 2.d0 ! first term of B3.a
! loop over the core/inact
do j = 1, n_core_inact_orb
jorb = list_core_inact(j)
! loop over the virtual
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(jorb,iorb) += -2.d0 * lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,jorb) ! second term in B3.a
enddo
do t = 1, n_act_orb
torb = list_act(t)
! thrid term of the B3.a
super_ci_dm(jorb,iorb) += - lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(jorb,torb) * (2.d0 - occ_act(t))
enddo
enddo
enddo
! equation B3.b of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do t = 1, n_act_orb
torb = list_act(t)
super_ci_dm(iorb,torb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
super_ci_dm(torb,iorb) = c0 * lowest_super_ci_coef_mo(torb,iorb) * (2.d0 - occ_act(t))
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(iorb,torb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
super_ci_dm(torb,iorb) += - lowest_super_ci_coef_mo(aorb,iorb) * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
enddo
enddo
enddo
! equation B3.c of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(aorb,iorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
super_ci_dm(iorb,aorb) = 2.d0 * c0 * lowest_super_ci_coef_mo(aorb,iorb)
enddo
enddo
! equation B3.d of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do t = 1, n_act_orb
torb = list_act(t)
super_ci_dm(torb,torb) = occ_act(t) ! first term of equation B3.d
do x = 1, n_act_orb
xorb = list_act(x)
super_ci_dm(torb,torb) += - occ_act(x) * occ_act(t)* mat_tmp_dm_super_ci(x,x) ! second term involving the ONE-rdm
enddo
do u = 1, n_act_orb
uorb = list_act(u)
! second term of equation B3.d
do x = 1, n_act_orb
xorb = list_act(x)
do v = 1, n_act_orb
vorb = list_act(v)
super_ci_dm(torb,uorb) += 2.d0 * P0tuvx_no(v,x,t,u) * mat_tmp_dm_super_ci(v,x) ! second term involving the TWO-rdm
enddo
enddo
! third term of equation B3.d
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(torb,uorb) += lowest_super_ci_coef_mo(iorb,torb) * lowest_super_ci_coef_mo(iorb,uorb) * (2.d0 - occ_act(t) - occ_act(u))
enddo
enddo
enddo
! equation B3.e of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do t = 1, n_act_orb
torb = list_act(t)
do a = 1, n_virt_orb
aorb = list_virt(a)
super_ci_dm(aorb,torb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
super_ci_dm(torb,aorb) += c0 * lowest_super_ci_coef_mo(aorb,torb) * occ_act(t)
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(aorb,torb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
super_ci_dm(torb,aorb) += lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,torb) * (2.d0 - occ_act(t))
enddo
enddo
enddo
! equation B3.f of the annex B of Roos et. al. Chemical Physics 48 (1980) 157-173
do a = 1, n_virt_orb
aorb = list_virt(a)
do b = 1, n_virt_orb
borb= list_virt(b)
! First term of equation B3.f
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
super_ci_dm(borb,aorb) += 2.d0 * lowest_super_ci_coef_mo(iorb,aorb) * lowest_super_ci_coef_mo(iorb,borb)
enddo
! Second term of equation B3.f
do t = 1, n_act_orb
torb = list_act(t)
super_ci_dm(borb,aorb) += lowest_super_ci_coef_mo(torb,aorb) * lowest_super_ci_coef_mo(torb,borb) * occ_act(t)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, superci_natorb, (ao_num,mo_num)
&BEGIN_PROVIDER [double precision, superci_nat_occ, (mo_num)
implicit none
call general_mo_coef_new_as_svd_vectors_of_mo_matrix_eig(super_ci_dm,mo_num,mo_num,mo_num,NatOrbsFCI,superci_nat_occ,superci_natorb)
END_PROVIDER
BEGIN_PROVIDER [double precision, mat_tmp_dm_super_ci, (n_act_orb,n_act_orb)]
implicit none
BEGIN_DOC
! computation of the term in [ ] in the equation B3.d of Roos et. al. Chemical Physics 48 (1980) 157-173
!
! !!!!! WARNING !!!!!! there is a TYPO: a MINUS SIGN SHOULD APPEAR in that term
END_DOC
integer :: a,aorb,i,iorb
integer :: x,xorb,v,vorb
mat_tmp_dm_super_ci = 0.d0
do v = 1, n_act_orb
vorb = list_act(v)
do x = 1, n_act_orb
xorb = list_act(x)
do a = 1, n_virt_orb
aorb = list_virt(a)
mat_tmp_dm_super_ci(x,v) += lowest_super_ci_coef_mo(aorb,vorb) * lowest_super_ci_coef_mo(aorb,xorb)
enddo
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
! MARK THE MINUS SIGN HERE !!!!!!!!!!! BECAUSE OF TYPO IN THE ORIGINAL PAPER
mat_tmp_dm_super_ci(x,v) -= lowest_super_ci_coef_mo(iorb,vorb) * lowest_super_ci_coef_mo(iorb,xorb)
enddo
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, lowest_super_ci_coef_mo, (mo_num,mo_num)]
implicit none
integer :: i,j,iorb,jorb
integer :: a, aorb,t, torb
double precision :: sqrt2
sqrt2 = 1.d0/dsqrt(2.d0)
do i = 1, nMonoEx
iorb = excit(1,i)
jorb = excit(2,i)
lowest_super_ci_coef_mo(iorb,jorb) = SXeigenvec(i+1,1)
lowest_super_ci_coef_mo(jorb,iorb) = SXeigenvec(i+1,1)
enddo
! a_{it} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do t = 1, n_act_orb
torb = list_act(t)
lowest_super_ci_coef_mo(torb,iorb) *= (2.d0 - occ_act(t))**(-0.5d0)
lowest_super_ci_coef_mo(iorb,torb) *= (2.d0 - occ_act(t))**(-0.5d0)
enddo
enddo
! a_{ia} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do i = 1, n_core_inact_orb
iorb = list_core_inact(i)
do a = 1, n_virt_orb
aorb = list_virt(a)
lowest_super_ci_coef_mo(aorb,iorb) *= sqrt2
lowest_super_ci_coef_mo(iorb,aorb) *= sqrt2
enddo
enddo
! a_{ta} of the equation B.2 of Roos et. al. Chemical Physics 48 (1980) 157-173
do a = 1, n_virt_orb
aorb = list_virt(a)
do t = 1, n_act_orb
torb = list_act(t)
lowest_super_ci_coef_mo(torb,aorb) *= occ_act(t)**(-0.5d0)
lowest_super_ci_coef_mo(aorb,torb) *= occ_act(t)**(-0.5d0)
enddo
enddo
END_PROVIDER

132
src/casscf/swap_orb.irp.f Normal file
View File

@ -0,0 +1,132 @@
BEGIN_PROVIDER [double precision, SXvector_lowest, (nMonoEx)]
implicit none
integer :: i
do i=2,nMonoEx+1
SXvector_lowest(i-1)=SXeigenvec(i,1)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, thresh_overlap_switch]
implicit none
thresh_overlap_switch = 0.5d0
END_PROVIDER
BEGIN_PROVIDER [integer, max_overlap, (nMonoEx)]
&BEGIN_PROVIDER [integer, n_max_overlap]
&BEGIN_PROVIDER [integer, dim_n_max_overlap]
implicit none
double precision, allocatable :: vec_tmp(:)
integer, allocatable :: iorder(:)
allocate(vec_tmp(nMonoEx),iorder(nMonoEx))
integer :: i
do i = 1, nMonoEx
iorder(i) = i
vec_tmp(i) = -dabs(SXvector_lowest(i))
enddo
call dsort(vec_tmp,iorder,nMonoEx)
n_max_overlap = 0
do i = 1, nMonoEx
if(dabs(vec_tmp(i)).gt.thresh_overlap_switch)then
n_max_overlap += 1
max_overlap(n_max_overlap) = iorder(i)
endif
enddo
dim_n_max_overlap = max(1,n_max_overlap)
END_PROVIDER
BEGIN_PROVIDER [integer, orb_swap, (2,dim_n_max_overlap)]
&BEGIN_PROVIDER [integer, index_orb_swap, (dim_n_max_overlap)]
&BEGIN_PROVIDER [integer, n_orb_swap ]
implicit none
use bitmasks ! you need to include the bitmasks_module.f90 features
integer :: i,imono,iorb,jorb,j
n_orb_swap = 0
do i = 1, n_max_overlap
imono = max_overlap(i)
iorb = excit(1,imono)
jorb = excit(2,imono)
if (excit_class(imono) == "c-a" .and.hessmat2(imono,imono).gt.0.d0)then ! core --> active rotation
n_orb_swap += 1
orb_swap(1,n_orb_swap) = iorb ! core
orb_swap(2,n_orb_swap) = jorb ! active
index_orb_swap(n_orb_swap) = imono
else if (excit_class(imono) == "a-v" .and.hessmat2(imono,imono).gt.0.d0)then ! active --> virtual rotation
n_orb_swap += 1
orb_swap(1,n_orb_swap) = jorb ! virtual
orb_swap(2,n_orb_swap) = iorb ! active
index_orb_swap(n_orb_swap) = imono
endif
enddo
integer,allocatable :: orb_swap_tmp(:,:)
allocate(orb_swap_tmp(2,dim_n_max_overlap))
do i = 1, n_orb_swap
orb_swap_tmp(1,i) = orb_swap(1,i)
orb_swap_tmp(2,i) = orb_swap(2,i)
enddo
integer(bit_kind), allocatable :: det_i(:),det_j(:)
allocate(det_i(N_int),det_j(N_int))
logical, allocatable :: good_orb_rot(:)
allocate(good_orb_rot(n_orb_swap))
integer, allocatable :: index_orb_swap_tmp(:)
allocate(index_orb_swap_tmp(dim_n_max_overlap))
index_orb_swap_tmp = index_orb_swap
good_orb_rot = .True.
integer :: icount,k
do i = 1, n_orb_swap
if(.not.good_orb_rot(i))cycle
det_i = 0_bit_kind
call set_bit_to_integer(orb_swap(1,i),det_i,N_int)
call set_bit_to_integer(orb_swap(2,i),det_i,N_int)
do j = i+1, n_orb_swap
det_j = 0_bit_kind
call set_bit_to_integer(orb_swap(1,j),det_j,N_int)
call set_bit_to_integer(orb_swap(2,j),det_j,N_int)
icount = 0
do k = 1, N_int
icount += popcnt(ior(det_i(k),det_j(k)))
enddo
if (icount.ne.4)then
good_orb_rot(i) = .False.
good_orb_rot(j) = .False.
exit
endif
enddo
enddo
icount = n_orb_swap
n_orb_swap = 0
do i = 1, icount
if(good_orb_rot(i))then
n_orb_swap += 1
index_orb_swap(n_orb_swap) = index_orb_swap_tmp(i)
orb_swap(1,n_orb_swap) = orb_swap_tmp(1,i)
orb_swap(2,n_orb_swap) = orb_swap_tmp(2,i)
endif
enddo
if(n_orb_swap.gt.0)then
print*,'n_orb_swap = ',n_orb_swap
endif
do i = 1, n_orb_swap
print*,'imono = ',index_orb_swap(i)
print*,orb_swap(1,i),'-->',orb_swap(2,i)
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, switch_mo_coef, (ao_num,mo_num)]
implicit none
integer :: i,j,iorb,jorb
switch_mo_coef = NatOrbsFCI
do i = 1, n_orb_swap
iorb = orb_swap(1,i)
jorb = orb_swap(2,i)
do j = 1, ao_num
switch_mo_coef(j,jorb) = NatOrbsFCI(j,iorb)
enddo
do j = 1, ao_num
switch_mo_coef(j,iorb) = NatOrbsFCI(j,jorb)
enddo
enddo
END_PROVIDER

View File

@ -0,0 +1,29 @@
program test_pert_2rdm
implicit none
read_wf = .True.
touch read_wf
!call get_pert_2rdm
integer :: i,j,k,l,ii,jj,kk,ll
double precision :: accu , get_two_e_integral, integral
accu = 0.d0
print*,'n_orb_pert_rdm = ',n_orb_pert_rdm
do ii = 1, n_orb_pert_rdm
i = list_orb_pert_rdm(ii)
do jj = 1, n_orb_pert_rdm
j = list_orb_pert_rdm(jj)
do kk = 1, n_orb_pert_rdm
k= list_orb_pert_rdm(kk)
do ll = 1, n_orb_pert_rdm
l = list_orb_pert_rdm(ll)
integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
! if(dabs(pert_2rdm_provider(ii,jj,kk,ll) * integral).gt.1.d-12)then
! print*,i,j,k,l
! print*,pert_2rdm_provider(ii,jj,kk,ll) * integral,pert_2rdm_provider(ii,jj,kk,ll), pert_2rdm_provider(ii,jj,kk,ll), integral
! endif
accu += pert_2rdm_provider(ii,jj,kk,ll) * integral
enddo
enddo
enddo
enddo
print*,'accu = ',accu
end

101
src/casscf/tot_en.irp.f Normal file
View File

@ -0,0 +1,101 @@
BEGIN_PROVIDER [real*8, etwo]
&BEGIN_PROVIDER [real*8, eone]
&BEGIN_PROVIDER [real*8, eone_bis]
&BEGIN_PROVIDER [real*8, etwo_bis]
&BEGIN_PROVIDER [real*8, etwo_ter]
&BEGIN_PROVIDER [real*8, ecore]
&BEGIN_PROVIDER [real*8, ecore_bis]
implicit none
integer :: t,u,v,x,i,ii,tt,uu,vv,xx,j,jj,t3,u3,v3,x3
real*8 :: e_one_all,e_two_all
e_one_all=0.D0
e_two_all=0.D0
do i=1,n_core_inact_orb
ii=list_core_inact(i)
e_one_all+=2.D0*mo_one_e_integrals(ii,ii)
do j=1,n_core_inact_orb
jj=list_core_inact(j)
e_two_all+=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
end do
do t=1,n_act_orb
tt=list_act(t)
t3=t+n_core_inact_orb
do u=1,n_act_orb
uu=list_act(u)
u3=u+n_core_inact_orb
e_two_all+=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
-bielec_PQxx(tt,ii,i,u3))
end do
end do
end do
do t=1,n_act_orb
tt=list_act(t)
do u=1,n_act_orb
uu=list_act(u)
e_one_all+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
do v=1,n_act_orb
v3=v+n_core_inact_orb
do x=1,n_act_orb
x3=x+n_core_inact_orb
e_two_all +=P0tuvx(t,u,v,x)*bielec_PQxx(tt,uu,v3,x3)
end do
end do
end do
end do
ecore =nuclear_repulsion
ecore_bis=nuclear_repulsion
do i=1,n_core_inact_orb
ii=list_core_inact(i)
ecore +=2.D0*mo_one_e_integrals(ii,ii)
ecore_bis+=2.D0*mo_one_e_integrals(ii,ii)
do j=1,n_core_inact_orb
jj=list_core_inact(j)
ecore +=2.D0*bielec_PQxx(ii,ii,j,j)-bielec_PQxx(ii,jj,j,i)
ecore_bis+=2.D0*bielec_PxxQ(ii,i,j,jj)-bielec_PxxQ(ii,j,j,ii)
end do
end do
eone =0.D0
eone_bis=0.D0
etwo =0.D0
etwo_bis=0.D0
etwo_ter=0.D0
do t=1,n_act_orb
tt=list_act(t)
t3=t+n_core_inact_orb
do u=1,n_act_orb
uu=list_act(u)
u3=u+n_core_inact_orb
eone +=D0tu(t,u)*mo_one_e_integrals(tt,uu)
eone_bis+=D0tu(t,u)*mo_one_e_integrals(tt,uu)
do i=1,n_core_inact_orb
ii=list_core_inact(i)
eone +=D0tu(t,u)*(2.D0*bielec_PQxx(tt,uu,i,i) &
-bielec_PQxx(tt,ii,i,u3))
eone_bis+=D0tu(t,u)*(2.D0*bielec_PxxQ(tt,u3,i,ii) &
-bielec_PxxQ(tt,i,i,uu))
end do
do v=1,n_act_orb
vv=list_act(v)
v3=v+n_core_inact_orb
do x=1,n_act_orb
xx=list_act(x)
x3=x+n_core_inact_orb
real*8 :: h1,h2,h3
h1=bielec_PQxx(tt,uu,v3,x3)
h2=bielec_PxxQ(tt,u3,v3,xx)
h3=bielecCI(t,u,v,xx)
etwo +=P0tuvx(t,u,v,x)*h1
etwo_bis+=P0tuvx(t,u,v,x)*h2
etwo_ter+=P0tuvx(t,u,v,x)*h3
if ((h1.ne.h2).or.(h1.ne.h3)) then
write(6,9901) t,u,v,x,h1,h2,h3
9901 format('aie: ',4I4,3E20.12)
end if
end do
end do
end do
end do
END_PROVIDER

5
src/cipsi/EZFIO.cfg Normal file
View File

@ -0,0 +1,5 @@
[pert_2rdm]
type: logical
doc: If true, computes the one- and two-body rdms with perturbation theory
interface: ezfio,provider,ocaml
default: False

View File

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

View File

@ -13,6 +13,7 @@ subroutine run_cipsi
rss = memory_of_double(N_states)*4.d0 rss = memory_of_double(N_states)*4.d0
call check_mem(rss,irp_here) call check_mem(rss,irp_here)
N_iter = 1
allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states)) allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
double precision :: hf_energy_ref double precision :: hf_energy_ref

View File

View File

@ -0,0 +1,178 @@
use bitmasks
use omp_lib
BEGIN_PROVIDER [ integer(omp_lock_kind), pert_2rdm_lock]
use f77_zmq
implicit none
call omp_init_lock(pert_2rdm_lock)
END_PROVIDER
BEGIN_PROVIDER [integer, n_orb_pert_rdm]
implicit none
n_orb_pert_rdm = n_act_orb
END_PROVIDER
BEGIN_PROVIDER [integer, list_orb_reverse_pert_rdm, (mo_num)]
implicit none
list_orb_reverse_pert_rdm = list_act_reverse
END_PROVIDER
BEGIN_PROVIDER [integer, list_orb_pert_rdm, (n_orb_pert_rdm)]
implicit none
list_orb_pert_rdm = list_act
END_PROVIDER
BEGIN_PROVIDER [double precision, pert_2rdm_provider, (n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm,n_orb_pert_rdm)]
implicit none
pert_2rdm_provider = 0.d0
END_PROVIDER
subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf, psi_det_connection, psi_coef_connection_reverse, n_det_connection)
use bitmasks
use selection_types
implicit none
integer, intent(in) :: n_det_connection
double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
integer, intent(in) :: i_generator, sp, h1, h2
double precision, intent(in) :: mat(N_states, mo_num, mo_num)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num)
double precision, intent(in) :: fock_diag_tmp(mo_num)
double precision, intent(in) :: E0(N_states)
double precision, intent(inout) :: pt2(N_states)
double precision, intent(inout) :: variance(N_states)
double precision, intent(inout) :: norm(N_states)
type(selection_buffer), intent(inout) :: buf
logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef(N_states)
double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift
logical, external :: detEq
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,:)
integer :: nkeys
integer :: sze_buff
sze_buff = 5 * mo_num ** 2
allocate(keys(4,sze_buff),values(sze_buff))
nkeys = 0
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
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
j = det_to_occ_pattern(i_generator)
E_shift = psi_det_Hii(i_generator) - psi_occ_pattern_Hii(j)
endif
do p1=1,mo_num
if(bannedOrb(p1, s1)) cycle
ib = 1
if(sp /= 3) ib = p1+1
do p2=ib,mo_num
! -----
! /!\ Generating only single excited determinants doesn't work because a
! determinant generated by a single excitation may be doubly excited wrt
! to a determinant of the future. In that case, the determinant will be
! detected as already generated when generating in the future with a
! double excitation.
!
! if (.not.do_singles) then
! if ((h1 == p1) .or. (h2 == p2)) then
! cycle
! endif
! endif
!
! if (.not.do_doubles) then
! if ((h1 /= p1).and.(h2 /= p2)) then
! cycle
! endif
! endif
! -----
if(bannedOrb(p2, s2)) cycle
if(banned(p1,p2)) cycle
if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles
if (number_of_particles(det)>0) then
cycle
endif
if (number_of_holes(det)>0) then
cycle
endif
endif
if (do_ddci) then
logical, external :: is_a_two_holes_two_particles
if (is_a_two_holes_two_particles(det)) then
cycle
endif
endif
if (do_only_1h1p) then
logical, external :: is_a_1h1p
if (.not.is_a_1h1p(det)) cycle
endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
sum_e_pert = 0d0
integer :: degree
call get_excitation_degree(det,HF_bitmask,degree,N_int)
if(degree == 2)cycle
do istate=1,N_states
delta_E = E0(istate) - Hii + E_shift
alpha_h_psi = mat(istate, p1, p2)
val = alpha_h_psi + alpha_h_psi
tmp = dsqrt(delta_E * delta_E + val * val)
if (delta_E < 0.d0) then
tmp = -tmp
endif
e_pert = 0.5d0 * (tmp - delta_E)
coef(istate) = e_pert / alpha_h_psi
print*,e_pert,coef,alpha_h_psi
pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef(istate) * coef(istate)
if (weight_selection /= 5) then
! Energy selection
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
else
! Variance selection
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
endif
end do
call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
if(sum_e_pert <= buf%mini) then
call add_to_selection_buffer(buf, det, sum_e_pert)
end if
end do
end do
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
end

View File

@ -129,13 +129,13 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order 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_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
PROVIDE psi_det_hii N_generators_bitmask selection_weight pseudo_sym PROVIDE psi_det_hii selection_weight pseudo_sym
if (h0_type == 'SOP') then if (h0_type == 'SOP') then
PROVIDE psi_occ_pattern_hii det_to_occ_pattern PROVIDE psi_occ_pattern_hii det_to_occ_pattern
endif endif
if (N_det < max(4,N_states)) then if (N_det <= max(4,N_states)) then
pt2=0.d0 pt2=0.d0
variance=0.d0 variance=0.d0
norm=0.d0 norm=0.d0
@ -156,7 +156,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
do pt2_stoch_istate=1,N_states do pt2_stoch_istate=1,N_states
state_average_weight(:) = 0.d0 state_average_weight(:) = 0.d0
state_average_weight(pt2_stoch_istate) = 1.d0 state_average_weight(pt2_stoch_istate) = 1.d0
TOUCH state_average_weight pt2_stoch_istate TOUCH state_average_weight pt2_stoch_istate selection_weight
PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w PROVIDE nproc pt2_F mo_two_e_integrals_in_map mo_one_e_integrals pt2_w
PROVIDE psi_selectors pt2_u pt2_J pt2_R PROVIDE psi_selectors pt2_u pt2_J pt2_R
@ -523,10 +523,24 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
exit exit
else else
call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2) call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2)
if(n_tasks > pt2_n_tasks_max)then
print*,'PB !!!'
print*,'If you see this, send an email to Anthony scemama with the following content'
print*,irp_here
print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
stop -1
endif
if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
stop 'PT2: Unable to delete tasks (send)' stop 'PT2: Unable to delete tasks (send)'
endif endif
do i=1,n_tasks do i=1,n_tasks
if(index(i).gt.size(eI,2).or.index(i).lt.1)then
print*,'PB !!!'
print*,'If you see this, send an email to Anthony scemama with the following content'
print*,irp_here
print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2)
stop -1
endif
eI(1:N_states, index(i)) += eI_task(1:N_states,i) eI(1:N_states, index(i)) += eI_task(1:N_states,i)
vI(1:N_states, index(i)) += vI_task(1:N_states,i) vI(1:N_states, index(i)) += vI_task(1:N_states,i)
nI(1:N_states, index(i)) += nI_task(1:N_states,i) nI(1:N_states, index(i)) += nI_task(1:N_states,i)
@ -706,83 +720,95 @@ END_PROVIDER
BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ] BEGIN_PROVIDER [ double precision, pt2_w, (N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ] &BEGIN_PROVIDER [ double precision, pt2_cW, (0:N_det_generators) ]
&BEGIN_PROVIDER [ double precision, pt2_W_T ] &BEGIN_PROVIDER [ double precision, pt2_W_T ]
&BEGIN_PROVIDER [ double precision, pt2_u_0 ] &BEGIN_PROVIDER [ double precision, pt2_u_0 ]
&BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ] &BEGIN_PROVIDER [ integer, pt2_n_0, (pt2_N_teeth+1) ]
implicit none implicit none
integer :: i, t integer :: i, t
double precision, allocatable :: tilde_w(:), tilde_cW(:) double precision, allocatable :: tilde_w(:), tilde_cW(:)
double precision :: r, tooth_width double precision :: r, tooth_width
integer, external :: pt2_find_sample integer, external :: pt2_find_sample
double precision :: rss double precision :: rss
double precision, external :: memory_of_double, memory_of_int double precision, external :: memory_of_double, memory_of_int
rss = memory_of_double(2*N_det_generators+1) rss = memory_of_double(2*N_det_generators+1)
call check_mem(rss,irp_here) call check_mem(rss,irp_here)
allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators)) if (N_det_generators == 1) then
tilde_cW(0) = 0d0 pt2_w(1) = 1.d0
pt2_cw(1) = 1.d0
pt2_u_0 = 1.d0
pt2_W_T = 0.d0
pt2_n_0(1) = 0
pt2_n_0(2) = 1
do i=1,N_det_generators else
tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
enddo
double precision :: norm allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
norm = 0.d0
do i=N_det_generators,1,-1
norm += tilde_w(i)
enddo
tilde_w(:) = tilde_w(:) / norm tilde_cW(0) = 0d0
tilde_cW(0) = -1.d0 do i=1,N_det_generators
do i=1,N_det_generators tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
tilde_cW(i) = tilde_cW(i-1) + tilde_w(i) enddo
enddo
tilde_cW(:) = tilde_cW(:) + 1.d0
pt2_n_0(1) = 0 double precision :: norm
do norm = 0.d0
pt2_u_0 = tilde_cW(pt2_n_0(1)) do i=N_det_generators,1,-1
r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth) norm += tilde_w(i)
pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth) enddo
if(pt2_W_T >= r - pt2_u_0) then
exit
end if
pt2_n_0(1) += 1
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
stop "teeth building failed"
end if
end do
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
do t=2, pt2_N_teeth tilde_w(:) = tilde_w(:) / norm
r = pt2_u_0 + pt2_W_T * dble(t-1)
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! tilde_cW(0) = -1.d0
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1)) do i=1,N_det_generators
do t=1, pt2_N_teeth tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t)) enddo
if (tooth_width == 0.d0) then tilde_cW(:) = tilde_cW(:) + 1.d0
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
endif
ASSERT(tooth_width > 0.d0)
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
end do
end do
pt2_cW(0) = 0d0 pt2_n_0(1) = 0
do i=1,N_det_generators do
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i) pt2_u_0 = tilde_cW(pt2_n_0(1))
end do r = tilde_cW(pt2_n_0(1) + pt2_minDetInFirstTeeth)
pt2_n_0(pt2_N_teeth+1) = N_det_generators pt2_W_T = (1d0 - pt2_u_0) / dble(pt2_N_teeth)
if(pt2_W_T >= r - pt2_u_0) then
exit
end if
pt2_n_0(1) += 1
if(N_det_generators - pt2_n_0(1) < pt2_minDetInFirstTeeth * pt2_N_teeth) then
print *, "teeth building failed"
stop -1
end if
end do
do t=2, pt2_N_teeth
r = pt2_u_0 + pt2_W_T * dble(t-1)
pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
do t=1, pt2_N_teeth
tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
if (tooth_width == 0.d0) then
tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
endif
ASSERT(tooth_width > 0.d0)
do i=pt2_n_0(t)+1, pt2_n_0(t+1)
pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
end do
end do
pt2_cW(0) = 0d0
do i=1,N_det_generators
pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
end do
pt2_n_0(pt2_N_teeth+1) = N_det_generators
endif
END_PROVIDER END_PROVIDER

View File

@ -61,7 +61,6 @@ subroutine run_selection_slave(thread,iproc,energy)
! Only first time ! Only first time
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2) bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
call create_selection_buffer(bsize, bsize*2, buf) call create_selection_buffer(bsize, bsize*2, buf)
! call create_selection_buffer(N, N*2, buf2)
buffer_ready = .True. buffer_ready = .True.
else else
ASSERT (N == buf%N) ASSERT (N == buf%N)

View File

@ -1,3 +1,4 @@
use bitmasks use bitmasks
BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ] BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
@ -69,8 +70,6 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
variance_match_weight(k) = product(memo_variance(k,:)) variance_match_weight(k) = product(memo_variance(k,:))
enddo enddo
print *, '# PT2 weight ', real(pt2_match_weight(:),4)
print *, '# var weight ', real(variance_match_weight(:),4)
SOFT_TOUCH pt2_match_weight variance_match_weight SOFT_TOUCH pt2_match_weight variance_match_weight
end end
@ -84,7 +83,7 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
case (0) case (0)
print *, 'Using input weights in selection' print *, 'Using input weights in selection'
selection_weight(1:N_states) = state_average_weight(1:N_states) selection_weight(1:N_states) = c0_weight(1:N_states) * state_average_weight(1:N_states)
case (1) case (1)
print *, 'Using 1/c_max^2 weight in selection' print *, 'Using 1/c_max^2 weight in selection'
@ -93,20 +92,30 @@ BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
case (2) case (2)
print *, 'Using pt2-matching weight in selection' print *, 'Using pt2-matching weight in selection'
selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states) 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) case (3)
print *, 'Using variance-matching weight in selection' print *, 'Using variance-matching weight in selection'
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) 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) case (4)
print *, 'Using variance- and pt2-matching weights in selection' print *, 'Using variance- and pt2-matching weights in selection'
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * pt2_match_weight(1:N_states) 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) case (5)
print *, 'Using variance-matching weight in selection' print *, 'Using variance-matching weight in selection'
selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) 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 weight in selection'
selection_weight(1:N_states) = c0_weight(1:N_states)
end select end select
print *, '# Total weight ', real(selection_weight(:),4)
END_PROVIDER END_PROVIDER
@ -164,15 +173,13 @@ subroutine select_connected(i_generator,E0,pt2,variance,norm,b,subset,csubset)
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int) call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
do l=1,N_generators_bitmask do k=1,N_int
do k=1,N_int hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole), psi_det_generators(k,1,i_generator))
hole_mask(k,1) = iand(generators_bitmask(k,1,s_hole,l), psi_det_generators(k,1,i_generator)) hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole), psi_det_generators(k,2,i_generator))
hole_mask(k,2) = iand(generators_bitmask(k,2,s_hole,l), psi_det_generators(k,2,i_generator)) particle_mask(k,1) = iand(generators_bitmask(k,1,s_part), not(psi_det_generators(k,1,i_generator)) )
particle_mask(k,1) = iand(generators_bitmask(k,1,s_part,l), not(psi_det_generators(k,1,i_generator)) ) particle_mask(k,2) = iand(generators_bitmask(k,2,s_part), not(psi_det_generators(k,2,i_generator)) )
particle_mask(k,2) = iand(generators_bitmask(k,2,s_part,l), not(psi_det_generators(k,2,i_generator)) )
enddo
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,b,subset,csubset)
enddo enddo
call select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_diag_tmp,E0,pt2,variance,norm,b,subset,csubset)
deallocate(fock_diag_tmp) deallocate(fock_diag_tmp)
end subroutine end subroutine
@ -248,6 +255,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
integer,allocatable :: tmp_array(:) integer,allocatable :: tmp_array(:)
integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :) integer(bit_kind), allocatable :: minilist(:, :, :), fullminilist(:, :, :)
logical, allocatable :: banned(:,:,:), bannedOrb(:,:) logical, allocatable :: banned(:,:,:), bannedOrb(:,:)
double precision, allocatable :: coef_fullminilist_rev(:,:)
double precision, allocatable :: mat(:,:,:) double precision, allocatable :: mat(:,:,:)
@ -546,6 +554,14 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
allocate (fullminilist (N_int, 2, fullinteresting(0)), & allocate (fullminilist (N_int, 2, fullinteresting(0)), &
minilist (N_int, 2, interesting(0)) ) minilist (N_int, 2, interesting(0)) )
if(pert_2rdm)then
allocate(coef_fullminilist_rev(N_states,fullinteresting(0)))
do i=1,fullinteresting(0)
do j = 1, N_states
coef_fullminilist_rev(j,i) = psi_coef_sorted(fullinteresting(i),j)
enddo
enddo
endif
do i=1,fullinteresting(0) do i=1,fullinteresting(0)
fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i)) fullminilist(1:N_int,1:2,i) = psi_det_sorted(1:N_int,1:2,fullinteresting(i))
enddo enddo
@ -597,12 +613,19 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting) call splash_pq(mask, sp, minilist, i_generator, interesting(0), bannedOrb, banned, mat, interesting)
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf) if(.not.pert_2rdm)then
call fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf)
else
call fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fock_diag_tmp, E0, pt2, variance, norm, mat, buf,fullminilist, coef_fullminilist_rev, fullinteresting(0))
endif
end if end if
enddo enddo
if(s1 /= s2) monoBdo = .false. if(s1 /= s2) monoBdo = .false.
enddo enddo
deallocate(fullminilist,minilist) deallocate(fullminilist,minilist)
if(pert_2rdm)then
deallocate(coef_fullminilist_rev)
endif
enddo enddo
enddo enddo
deallocate(preinteresting, prefullinteresting, interesting, fullinteresting) deallocate(preinteresting, prefullinteresting, interesting, fullinteresting)
@ -628,11 +651,15 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
logical :: ok logical :: ok
integer :: s1, s2, p1, p2, ib, j, istate integer :: s1, s2, p1, p2, ib, j, istate
integer(bit_kind) :: mask(N_int, 2), det(N_int, 2) integer(bit_kind) :: mask(N_int, 2), det(N_int, 2)
double precision :: e_pert, delta_E, val, Hii, sum_e_pert, tmp, alpha_h_psi, coef double precision :: e_pert, delta_E, val, Hii, w, tmp, alpha_h_psi, coef
double precision, external :: diag_H_mat_elem_fock double precision, external :: diag_H_mat_elem_fock
double precision :: E_shift double precision :: E_shift
logical, external :: detEq logical, external :: detEq
double precision, allocatable :: values(:)
integer, allocatable :: keys(:,:)
integer :: nkeys
if(sp == 3) then if(sp == 3) then
s1 = 1 s1 = 1
@ -683,6 +710,16 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle if( sum(abs(mat(1:N_states, p1, p2))) == 0d0) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int) call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
if (do_only_cas) then
integer, external :: number_of_holes, number_of_particles
if (number_of_particles(det)>0) then
cycle
endif
if (number_of_holes(det)>0) then
cycle
endif
endif
if (do_ddci) then if (do_ddci) then
logical, external :: is_a_two_holes_two_particles logical, external :: is_a_two_holes_two_particles
if (is_a_two_holes_two_particles(det)) then if (is_a_two_holes_two_particles(det)) then
@ -695,10 +732,14 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
if (.not.is_a_1h1p(det)) cycle if (.not.is_a_1h1p(det)) cycle
endif endif
Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int) Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
sum_e_pert = 0d0 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)
do istate=1,N_states do istate=1,N_states
delta_E = E0(istate) - Hii + E_shift delta_E = E0(istate) - Hii + E_shift
@ -709,33 +750,63 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
tmp = -tmp tmp = -tmp
endif endif
e_pert = 0.5d0 * (tmp - delta_E) e_pert = 0.5d0 * (tmp - delta_E)
coef = e_pert / alpha_h_psi if (dabs(alpha_h_psi) > 1.d-4) then
coef = e_pert / alpha_h_psi
else
coef = alpha_h_psi / delta_E
endif
pt2(istate) = pt2(istate) + e_pert pt2(istate) = pt2(istate) + e_pert
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef * coef norm(istate) = norm(istate) + coef * coef
if (weight_selection /= 5) then !!!DEBUG
! Energy selection ! integer :: k
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate) ! double precision :: alpha_h_psi_2,hij
else ! alpha_h_psi_2 = 0.d0
! Variance selection ! do k = 1,N_det_selectors
sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate) ! call i_H_j(det,psi_selectors(1,1,k),N_int,hij)
endif ! alpha_h_psi_2 = alpha_h_psi_2 + psi_selectors_coef(k,istate) * hij
! enddo
! if(dabs(alpha_h_psi_2 - alpha_h_psi).gt.1.d-12)then
! call debug_det(psi_det_generators(1,1,i_generator),N_int)
! call debug_det(det,N_int)
! print*,'alpha_h_psi,alpha_h_psi_2 = ',alpha_h_psi,alpha_h_psi_2
! stop
! endif
!!!DEBUG
select case (weight_selection)
case(0:4)
! Energy selection
w = w + e_pert * selection_weight(istate)
case(5)
! Variance selection
w = w - alpha_h_psi * alpha_h_psi * selection_weight(istate)
case(6)
w = w - coef * coef * selection_weight(istate)
end select
end do end do
if(pseudo_sym)then if(pseudo_sym)then
if(dabs(mat(1, p1, p2)).lt.thresh_sym)then if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
sum_e_pert = 10.d0 w = 0.d0
endif endif
endif endif
if(sum_e_pert <= buf%mini) then ! w = dble(n) * w
call add_to_selection_buffer(buf, det, sum_e_pert)
if(w <= buf%mini) then
call add_to_selection_buffer(buf, det, w)
end if end if
end do end do
end do end do
end end
subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting) subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, interesting)
use bitmasks use bitmasks
implicit none implicit none
@ -814,10 +885,13 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int) call get_mask_phase(psi_det_sorted(1,1,interesting(i)), phasemask,N_int)
if(nt == 4) then if(nt == 4) then
! call get_d2_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) call get_d2(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else if(nt == 3) then else if(nt == 3) then
! call get_d1_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) call get_d1(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
else else
! call get_d0_reference(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i))) call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
end if end if
else if(nt == 4) then else if(nt == 4) then
@ -975,7 +1049,7 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
implicit none implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2) integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2) integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2) logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2) integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states) double precision, intent(in) :: coefs(N_states)
@ -1058,8 +1132,10 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map) call get_mo_two_e_integrals(hfix,pfix,p2,mo_num,hij_cache(1,2),mo_integrals_map)
putj = p1 putj = p1
do puti=1,mo_num do puti=1,mo_num
if(lbanned(puti,mi)) cycle
!p1 fixed !p1 fixed
if(.not.(banned(putj,puti,bant).or.lbanned(puti,mi))) then putj = p1
if(.not. banned(putj,puti,bant)) then
hij = hij_cache(puti,2) hij = hij_cache(puti,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int) hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p2, puti, pfix, N_int)
@ -1068,11 +1144,9 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
enddo enddo
endif endif
end if end if
enddo
putj = p2 putj = p2
do puti=1,mo_num if(.not. banned(putj,puti,bant)) then
if(.not.(banned(putj,puti,bant)).or.(lbanned(puti,mi))) then
hij = hij_cache(puti,1) hij = hij_cache(puti,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int) hij = hij * get_phase_bi(phasemask, ma, mi, hfix, p1, puti, pfix, N_int)
@ -1135,8 +1209,9 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map) call get_mo_two_e_integrals(hfix,p2,pfix,mo_num,hij_cache(1,2),mo_integrals_map)
putj = p2 putj = p2
do puti=1,mo_num do puti=1,mo_num
if(lbanned(puti,ma)) cycle
putj = p2
if(.not. banned(puti,putj,1)) then if(.not. banned(puti,putj,1)) then
if(lbanned(puti,ma)) cycle
hij = hij_cache(puti,1) hij = hij_cache(puti,1)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int) hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p1, N_int)
@ -1145,12 +1220,9 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
enddo enddo
endif endif
end if end if
enddo
putj = p1 putj = p1
do puti=1,mo_num
if(.not. banned(puti,putj,1)) then if(.not. banned(puti,putj,1)) then
if(lbanned(puti,ma)) cycle
hij = hij_cache(puti,2) hij = hij_cache(puti,2)
if (hij /= 0.d0) then if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int) hij = hij * get_phase_bi(phasemask, mi, ma, hfix, pfix, puti, p2, N_int)
@ -1179,12 +1251,11 @@ subroutine get_d1(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
do i1=1,p(0,s1) do i1=1,p(0,s1)
ib = 1 ib = 1
p1 = p(i1,s1)
if(s1 == s2) ib = i1+1 if(s1 == s2) ib = i1+1
if(bannedOrb(p1, s1)) cycle
do i2=ib,p(0,s2) do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2) p2 = p(i2,s2)
if(bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle 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 apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij mat(:, p1, p2) = mat(:, p1, p2) + coefs(:) * hij
@ -1220,25 +1291,45 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
if(sp == 3) then ! AB if(sp == 3) then ! AB
h1 = p(1,1) h1 = p(1,1)
h2 = p(1,2) h2 = p(1,2)
do p2=1, mo_num do p1=1, mo_num
if(bannedOrb(p2,2)) cycle if(bannedOrb(p1, 1)) cycle
call get_mo_two_e_integrals(p2,h1,h2,mo_num,hij_cache1,mo_integrals_map) call get_mo_two_e_integrals(p1,h2,h1,mo_num,hij_cache1,mo_integrals_map)
do p1=1, mo_num do p2=1, mo_num
if(bannedOrb(p1, 1) .or. banned(p1, p2, bant)) cycle if(bannedOrb(p2,2)) cycle
if(p1 /= h1 .and. p2 /= h2) then if(banned(p1, p2, bant)) cycle ! rentable?
if (hij_cache1(p1) == 0.d0) cycle if(p1 == h1 .or. p2 == h2) then
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
hij = hij_cache1(p1) * phase
else
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int) call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
if (hij == 0.d0) cycle else
phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
! hij = mo_two_e_integral(p2, p1, h2, h1) * phase
hij = hij_cache1(p2) * phase
end if end if
if (hij == 0.d0) cycle
do k=1,N_states do k=1,N_states
mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT
enddo enddo
end do end do
end do end do
! do p2=1, mo_num
! if(bannedOrb(p2,2)) cycle
! call get_mo_two_e_integrals(p2,h1,h2,mo_num,hij_cache1,mo_integrals_map)
! do p1=1, mo_num
! if(bannedOrb(p1, 1) .or. banned(p1, p2, bant)) cycle
! if(p1 /= h1 .and. p2 /= h2) then
! if (hij_cache1(p1) == 0.d0) cycle
! phase = get_phase_bi(phasemask, 1, 2, h1, p1, h2, p2, N_int)
! hij = hij_cache1(p1) * phase
! else
! call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
! call i_h_j(gen, det, N_int, hij)
! if (hij == 0.d0) cycle
! end if
! do k=1,N_states
! mat(k, p1, p2) = mat(k, p1, p2) + coefs(k) * hij ! HOTSPOT
! enddo
! end do
! end do
else ! AA BB else ! AA BB
p1 = p(1,sp) p1 = p(1,sp)
@ -1248,24 +1339,36 @@ subroutine get_d0(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map) call get_mo_two_e_integrals(puti,p2,p1,mo_num,hij_cache1,mo_integrals_map)
call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map) call get_mo_two_e_integrals(puti,p1,p2,mo_num,hij_cache2,mo_integrals_map)
do putj=puti+1, mo_num do putj=puti+1, mo_num
if(bannedOrb(putj, sp) .or. banned(putj, sp, bant)) cycle if(bannedOrb(putj, sp)) cycle
if(puti /= p1 .and. putj /= p2 .and. puti /= p2 .and. putj /= p1) then if(banned(puti, putj, bant)) cycle ! rentable?
hij = hij_cache1(putj) - hij_cache2(putj) if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
if (hij /= 0.d0) then
hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
enddo
endif
else
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int) call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call i_h_j(gen, det, N_int, hij) call i_h_j(gen, det, N_int, hij)
if (hij /= 0.d0) then else
do k=1,N_states 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)
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
enddo
endif
end if end if
if (hij == 0.d0) cycle
do k=1,N_states
mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
enddo
! if(bannedOrb(putj, sp) .or. banned(putj, sp, bant)) cycle
! if(puti /= p1 .and. putj /= p2 .and. puti /= p2 .and. putj /= p1) then
! hij = hij_cache1(putj) - hij_cache2(putj)
! if (hij /= 0.d0) then
! hij = hij * get_phase_bi(phasemask, sp, sp, puti, p1 , putj, p2, N_int)
! do k=1,N_states
! mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
! enddo
! endif
! else
! call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
! call i_h_j(gen, det, N_int, hij)
! if (hij /= 0.d0) then
! do k=1,N_states
! mat(k, puti, putj) = mat(k, puti, putj) + coefs(k) * hij
! enddo
! endif
! end if
end do end do
end do end do
end if end if
@ -1395,3 +1498,356 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
end end
! !
! OLD unoptimized routines for debugging
! ======================================
subroutine get_d0_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: gen(N_int, 2), mask(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
integer :: i, j, s, h1, h2, p1, p2, puti, putj
double precision :: hij, phase
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
integer :: bant
bant = 1
if(sp == 3) then ! AB
h1 = p(1,1)
h2 = p(1,2)
do p1=1, mo_num
if(bannedOrb(p1, 1)) cycle
do p2=1, mo_num
if(bannedOrb(p2,2)) cycle
if(banned(p1, p2, bant)) cycle ! rentable?
if(p1 == h1 .or. p2 == h2) then
call apply_particles(mask, 1,p1,2,p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
else
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
end do
end do
else ! AA BB
p1 = p(1,sp)
p2 = p(2,sp)
do puti=1, mo_num
if(bannedOrb(puti, sp)) cycle
do putj=puti+1, mo_num
if(bannedOrb(putj, sp)) cycle
if(banned(puti, putj, bant)) cycle ! rentable?
if(puti == p1 .or. putj == p2 .or. puti == p2 .or. putj == p1) then
call apply_particles(mask, sp,puti,sp,putj, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
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
end do
end do
end if
end
subroutine get_d1_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(N_int,2)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
integer(bit_kind) :: det(N_int, 2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision :: hij, tmp_row(N_states, mo_num), tmp_row2(N_states, mo_num)
double precision, external :: get_phase_bi, mo_two_e_integral
logical :: ok
logical, allocatable :: lbanned(:,:)
integer :: puti, putj, ma, mi, s1, s2, i, i1, i2, j
integer :: hfix, pfix, h1, h2, p1, p2, ib
integer, parameter :: turn2(2) = (/2,1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
allocate (lbanned(mo_num, 2))
lbanned = bannedOrb
do i=1, p(0,1)
lbanned(p(i,1), 1) = .true.
end do
do i=1, p(0,2)
lbanned(p(i,2), 2) = .true.
end do
ma = 1
if(p(0,2) >= 2) ma = 2
mi = turn2(ma)
bant = 1
if(sp == 3) then
!move MA
if(ma == 2) bant = 2
puti = p(1,mi)
hfix = h(1,ma)
p1 = p(1,ma)
p2 = p(2,ma)
if(.not. bannedOrb(puti, mi)) then
tmp_row = 0d0
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)
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)
end do
if(ma == 1) then
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)
end if
end if
!MOVE MI
pfix = p(1,mi)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,mi)) cycle
!p1 fixed
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(:)
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(:)
end if
end do
if(mi == 1) then
mat(:,:,p1) += tmp_row(:,:)
mat(:,:,p2) += tmp_row2(:,:)
else
mat(:,p1,:) += tmp_row(:,:)
mat(:,p2,:) += tmp_row2(:,:)
end if
else
if(p(0,ma) == 3) then
do i=1,3
hfix = h(1,ma)
puti = p(i, ma)
p1 = p(turn3(1,i), ma)
p2 = p(turn3(2,i), ma)
tmp_row = 0d0
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(:)
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(:)
end do
mat(:, :puti-1, puti) += tmp_row(:,:puti-1)
mat(:, puti, puti:) += tmp_row(:,puti:)
end do
else
hfix = h(1,mi)
pfix = p(1,mi)
p1 = p(1,ma)
p2 = p(2,ma)
tmp_row = 0d0
tmp_row2 = 0d0
do puti=1,mo_num
if(lbanned(puti,ma)) cycle
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(:)
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(:)
end if
end do
mat(:,:p2-1,p2) += tmp_row(:,:p2-1)
mat(:,p2,p2:) += tmp_row(:,p2:)
mat(:,:p1-1,p1) += tmp_row2(:,:p1-1)
mat(:,p1,p1:) += tmp_row2(:,p1:)
end if
end if
deallocate(lbanned)
!! MONO
if(sp == 3) then
s1 = 1
s2 = 2
else
s1 = sp
s2 = sp
end if
do i1=1,p(0,s1)
ib = 1
if(s1 == s2) ib = i1+1
do i2=ib,p(0,s2)
p1 = p(i1,s1)
p2 = p(i2,s2)
if(bannedOrb(p1, s1) .or. bannedOrb(p2, s2) .or. banned(p1, p2, 1)) cycle
call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
call i_h_j(gen, det, N_int, hij)
mat(:, p1, p2) += coefs(:) * hij
end do
end do
end
subroutine get_d2_reference(gen, phasemask, bannedOrb, banned, mat, mask, h, p, sp, coefs)
use bitmasks
implicit none
integer(bit_kind), intent(in) :: mask(N_int, 2), gen(N_int, 2)
integer(bit_kind), intent(in) :: phasemask(2,N_int)
logical, intent(in) :: bannedOrb(mo_num, 2), banned(mo_num, mo_num,2)
double precision, intent(in) :: coefs(N_states)
double precision, intent(inout) :: mat(N_states, mo_num, mo_num)
integer, intent(in) :: h(0:2,2), p(0:4,2), sp
double precision, external :: get_phase_bi, mo_two_e_integral
integer :: i, j, tip, ma, mi, puti, putj
integer :: h1, h2, p1, p2, i1, i2
double precision :: hij, phase
integer, parameter:: turn2d(2,3,4) = reshape((/0,0, 0,0, 0,0, 3,4, 0,0, 0,0, 2,4, 1,4, 0,0, 2,3, 1,3, 1,2 /), (/2,3,4/))
integer, parameter :: turn2(2) = (/2, 1/)
integer, parameter :: turn3(2,3) = reshape((/2,3, 1,3, 1,2/), (/2,3/))
integer :: bant
bant = 1
tip = p(0,1) * p(0,2)
ma = sp
if(p(0,1) > p(0,2)) ma = 1
if(p(0,1) < p(0,2)) ma = 2
mi = mod(ma, 2) + 1
if(sp == 3) then
if(ma == 2) bant = 2
if(tip == 3) then
puti = p(1, mi)
do i = 1, 3
putj = p(i, ma)
if(banned(putj,puti,bant)) cycle
i1 = turn3(1,i)
i2 = turn3(2,i)
p1 = p(i1, ma)
p2 = p(i2, ma)
h1 = h(1, ma)
h2 = h(2, 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)
if(ma == 1) then
mat(:, putj, puti) += coefs(:) * hij
else
mat(:, puti, putj) += coefs(:) * hij
end if
end do
else
h1 = h(1,1)
h2 = h(1,2)
do j = 1,2
putj = p(j, 2)
p2 = p(turn2(j), 2)
do i = 1,2
puti = p(i, 1)
if(banned(puti,putj,bant)) cycle
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
end do
end do
end if
else
if(tip == 0) then
h1 = h(1, ma)
h2 = h(2, ma)
do i=1,3
puti = p(i, ma)
do j=i+1,4
putj = p(j, ma)
if(banned(puti,putj,1)) cycle
i1 = turn2d(1, i, j)
i2 = turn2d(2, i, j)
p1 = p(i1, ma)
p2 = p(i2, ma)
hij = (mo_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
end do
end do
else if(tip == 3) then
h1 = h(1, mi)
h2 = h(1, ma)
p1 = p(1, mi)
do i=1,3
puti = p(turn3(1,i), ma)
putj = p(turn3(2,i), ma)
if(banned(puti,putj,1)) cycle
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
end do
else ! tip == 4
puti = p(1, sp)
putj = p(2, sp)
if(.not. banned(puti,putj,1)) then
p1 = p(1, mi)
p2 = p(2, mi)
h1 = h(1, mi)
h2 = h(2, mi)
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
end if
end if
end if
end

View File

@ -198,6 +198,7 @@ subroutine make_selection_buffer_s2(b)
deallocate(b%det) deallocate(b%det)
print*,'n_d = ',n_d
call i8sort(bit_tmp,iorder,n_d) call i8sort(bit_tmp,iorder,n_d)
do i=1,n_d do i=1,n_d

View File

@ -10,8 +10,9 @@ subroutine run_stochastic_cipsi
double precision :: rss double precision :: rss
double precision, external :: memory_of_double double precision, external :: memory_of_double
PROVIDE H_apply_buffer_allocated N_generators_bitmask PROVIDE H_apply_buffer_allocated
N_iter = 1
threshold_generators = 1.d0 threshold_generators = 1.d0
SOFT_TOUCH threshold_generators SOFT_TOUCH threshold_generators
@ -101,7 +102,7 @@ subroutine run_stochastic_cipsi
! Add selected determinants ! Add selected determinants
call copy_H_apply_buffer_to_wf() call copy_H_apply_buffer_to_wf()
call save_wavefunction ! call save_wavefunction
PROVIDE psi_coef PROVIDE psi_coef
PROVIDE psi_det PROVIDE psi_det

223
src/cipsi/update_2rdm.irp.f Normal file
View File

@ -0,0 +1,223 @@
use bitmasks
subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: n_det_connection,sze_buff
double precision, intent(in) :: coef(N_states)
integer(bit_kind), intent(in) :: det(N_int,2)
integer(bit_kind), intent(in) :: psi_det_connection(N_int,2,n_det_connection)
double precision, intent(in) :: psi_coef_connection_reverse(N_states,n_det_connection)
integer, intent(inout) :: keys(4,sze_buff),nkeys
double precision, intent(inout) :: values(sze_buff)
integer :: i,j
integer :: exc(0:2,2,2)
integer :: degree
double precision :: phase, contrib
do i = 1, n_det_connection
call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
if(degree.gt.2)cycle
contrib = 0.d0
do j = 1, N_states
contrib += state_average_weight(j) * psi_coef_connection_reverse(j,i) * phase * coef(j)
enddo
! case of single excitations
if(degree == 1)then
if (nkeys + 6 * elec_alpha_num .ge. sze_buff)then
call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
nkeys = 0
endif
call update_buffer_single_exc_rdm(det,psi_det_connection(1,1,i),exc,phase,contrib,nkeys,keys,values,sze_buff)
else
!! case of double excitations
! if (nkeys + 4 .ge. sze_buff)then
! call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
! nkeys = 0
! endif
! call update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
endif
enddo
!call update_keys_values(keys,values,nkeys,n_orb_pert_rdm,pert_2rdm_provider,pert_2rdm_lock)
!nkeys = 0
end
subroutine update_buffer_single_exc_rdm(det1,det2,exc,phase,contrib,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: sze_buff
integer(bit_kind), intent(in) :: det1(N_int,2)
integer(bit_kind), intent(in) :: det2(N_int,2)
integer,intent(in) :: exc(0:2,2,2)
double precision,intent(in) :: phase, contrib
integer, intent(inout) :: nkeys, keys(4,sze_buff)
double precision, intent(inout):: values(sze_buff)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2),ispin,other_spin
integer :: h1,h2,p1,p2,i
call bitstring_to_list_ab(det1, occ, n_occ_ab, N_int)
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
p1 = exc(1,2,1)
ispin = 1
other_spin = 2
else
! Mono beta
h1 = exc(1,1,2)
p1 = exc(1,2,2)
ispin = 2
other_spin = 1
endif
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
!update the alpha/beta part
do i = 1, n_occ_ab(other_spin)
h2 = occ(i,other_spin)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = h2
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = h2
keys(4,nkeys) = p1
enddo
!update the same spin part
!do i = 1, n_occ_ab(ispin)
! h2 = occ(i,ispin)
! if(list_orb_reverse_pert_rdm(h2).lt.0)return
! h2 = list_orb_reverse_pert_rdm(h2)
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h1
! keys(2,nkeys) = h2
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
!
! nkeys += 1
! values(nkeys) = 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = h2
! keys(4,nkeys) = p1
! nkeys += 1
! values(nkeys) = - 0.5d0 * contrib * phase
! keys(1,nkeys) = h2
! keys(2,nkeys) = h1
! keys(3,nkeys) = p1
! keys(4,nkeys) = h2
!enddo
end
subroutine update_buffer_double_exc_rdm(exc,phase,contrib,nkeys,keys,values,sze_buff)
implicit none
integer, intent(in) :: sze_buff
integer,intent(in) :: exc(0:2,2,2)
double precision,intent(in) :: phase, contrib
integer, intent(inout) :: nkeys, keys(4,sze_buff)
double precision, intent(inout):: values(sze_buff)
integer :: h1,h2,p1,p2
if (exc(0,1,1) == 1) then
! Double alpha/beta
h1 = exc(1,1,1)
h2 = exc(1,1,2)
p1 = exc(1,2,1)
p2 = exc(1,2,2)
! check if the orbitals involved are within the orbital range
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
if(list_orb_reverse_pert_rdm(p2).lt.0)return
p2 = list_orb_reverse_pert_rdm(p2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = p1
keys(2,nkeys) = p2
keys(3,nkeys) = h1
keys(4,nkeys) = h2
else
if (exc(0,1,1) == 2) then
! Double alpha/alpha
h1 = exc(1,1,1)
h2 = exc(2,1,1)
p1 = exc(1,2,1)
p2 = exc(2,2,1)
else if (exc(0,1,2) == 2) then
! Double beta
h1 = exc(1,1,2)
h2 = exc(2,1,2)
p1 = exc(1,2,2)
p2 = exc(2,2,2)
endif
! check if the orbitals involved are within the orbital range
if(list_orb_reverse_pert_rdm(h1).lt.0)return
h1 = list_orb_reverse_pert_rdm(h1)
if(list_orb_reverse_pert_rdm(h2).lt.0)return
h2 = list_orb_reverse_pert_rdm(h2)
if(list_orb_reverse_pert_rdm(p1).lt.0)return
p1 = list_orb_reverse_pert_rdm(p1)
if(list_orb_reverse_pert_rdm(p2).lt.0)return
p2 = list_orb_reverse_pert_rdm(p2)
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p1
keys(4,nkeys) = p2
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h1
keys(2,nkeys) = h2
keys(3,nkeys) = p2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p2
keys(4,nkeys) = p1
nkeys += 1
values(nkeys) = - 0.5d0 * contrib * phase
keys(1,nkeys) = h2
keys(2,nkeys) = h1
keys(3,nkeys) = p1
keys(4,nkeys) = p2
endif
end

View File

@ -21,6 +21,11 @@ function run() {
eq $energy3 $4 $thresh eq $energy3 $4 $thresh
} }
@test "B-B" { # 2.0s
run b2_stretched.ezfio -48.995058575280950 -48.974653655601145 -48.974653655601031
}
@test "SiH2_3B1" { # 1.23281s 1.24958s @test "SiH2_3B1" { # 1.23281s 1.24958s
run sih2_3b1.ezfio -289.969297318489 -289.766898643192 -289.737521023380 run sih2_3b1.ezfio -289.969297318489 -289.766898643192 -289.737521023380
} }

View File

@ -18,6 +18,11 @@ function run() {
} }
@test "B-B" { #
qp set_file b2_stretched.ezfio
run -49.120607088648597 -49.055152453388231
}
@test "SiH2_3B1" { # 1.53842s 3.53856s @test "SiH2_3B1" { # 1.53842s 3.53856s
qp set_file sih2_3b1.ezfio qp set_file sih2_3b1.ezfio
run -290.015949171697 -289.805036176618 run -290.015949171697 -289.805036176618

View File

@ -44,6 +44,7 @@ program cisd
! * "del" orbitals which will be never occupied ! * "del" orbitals which will be never occupied
! !
END_DOC END_DOC
PROVIDE N_states
read_wf = .False. read_wf = .False.
SOFT_TOUCH read_wf SOFT_TOUCH read_wf
call run call run
@ -51,29 +52,52 @@ end
subroutine run subroutine run
implicit none implicit none
integer :: i integer :: i,k
double precision :: cisdq(N_states), delta_e
double precision,external :: diag_h_mat_elem
if(pseudo_sym)then if(pseudo_sym)then
call H_apply_cisd_sym call H_apply_cisd_sym
else else
call H_apply_cisd call H_apply_cisd
endif endif
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
do i = 1,N_states
print *, i, CI_energy(i)
enddo
if (N_states > 1) then
print*,'******************************'
print*,'Excitation energies '
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
endif
psi_coef = ci_eigenvectors psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef SOFT_TOUCH psi_coef
call save_wavefunction call save_wavefunction
call ezfio_set_cisd_energy(CI_energy) call ezfio_set_cisd_energy(CI_energy)
do i = 1,N_states
k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
enddo
print *, 'N_det = ', N_det
print*,''
print*,'******************************'
print *, 'CISD Energies'
do i = 1,N_states
print *, i, CI_energy(i)
enddo
print*,''
print*,'******************************'
print *, 'CISD+Q Energies'
do i = 1,N_states
print *, i, cisdq(i)
enddo
if (N_states > 1) then
print*,''
print*,'******************************'
print*,'Excitation energies (au) (CISD+Q)'
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
enddo
print*,''
print*,'******************************'
print*,'Excitation energies (eV) (CISD+Q)'
do i = 2, N_states
print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
(cisdq(i) - cisdq(1)) / 0.0367502d0
enddo
endif
end end

View File

@ -0,0 +1,28 @@
subroutine run_cisd
implicit none
integer :: i
if(pseudo_sym)then
call H_apply_cisd_sym
else
call H_apply_cisd
endif
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
do i = 1,N_states
print *, i, CI_energy(i)
enddo
if (N_states > 1) then
print*,'******************************'
print*,'Excitation energies '
do i = 2, N_states
print*, i ,CI_energy(i) - CI_energy(1)
enddo
endif
psi_coef = ci_eigenvectors
SOFT_TOUCH psi_coef
call save_wavefunction
call ezfio_set_cisd_energy(CI_energy)
end

View File

@ -6,7 +6,7 @@ BEGIN_PROVIDER [ double precision, psi_energy_two_e, (N_states) ]
integer :: i,j integer :: i,j
call u_0_H_u_0_two_e(psi_energy_two_e,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size) call u_0_H_u_0_two_e(psi_energy_two_e,psi_coef,N_det,psi_det,N_int,N_states,psi_det_size)
do i=N_det+1,N_states do i=N_det+1,N_states
psi_energy(i) = 0.d0 psi_energy_two_e(i) = 0.d0
enddo enddo
END_PROVIDER END_PROVIDER

View File

@ -106,12 +106,31 @@ END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)] BEGIN_PROVIDER [double precision, one_e_dm_average_mo_for_dft, (mo_num,mo_num)]
implicit none implicit none
integer :: i integer :: i
one_e_dm_average_mo_for_dft = 0.d0 one_e_dm_average_mo_for_dft = one_e_dm_average_alpha_mo_for_dft + one_e_dm_average_beta_mo_for_dft
END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_alpha_mo_for_dft, (mo_num,mo_num)]
implicit none
integer :: i
one_e_dm_average_alpha_mo_for_dft = 0.d0
do i = 1, N_states do i = 1, N_states
one_e_dm_average_mo_for_dft(:,:) += one_e_dm_mo_for_dft(:,:,i) * state_average_weight(i) one_e_dm_average_alpha_mo_for_dft(:,:) += one_e_dm_mo_alpha_for_dft(:,:,i) * state_average_weight(i)
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [double precision, one_e_dm_average_beta_mo_for_dft, (mo_num,mo_num)]
implicit none
integer :: i
one_e_dm_average_beta_mo_for_dft = 0.d0
do i = 1, N_states
one_e_dm_average_beta_mo_for_dft(:,:) += one_e_dm_mo_beta_for_dft(:,:,i) * state_average_weight(i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ] BEGIN_PROVIDER [ double precision, one_e_dm_alpha_ao_for_dft, (ao_num,ao_num,N_states) ]
&BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ] &BEGIN_PROVIDER [ double precision, one_e_dm_beta_ao_for_dft, (ao_num,ao_num,N_states) ]
BEGIN_DOC BEGIN_DOC

View File

@ -22,6 +22,12 @@ doc: If |true|, read the wave function from the |EZFIO| file
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: False default: False
[pruning]
type: float
doc: If p>0., remove p*Ndet determinants at every iteration
interface: ezfio,provider,ocaml
default: 0.
[s2_eig] [s2_eig]
type: logical type: logical
doc: Force the wave function to be an eigenfunction of |S^2| doc: Force the wave function to be an eigenfunction of |S^2|
@ -32,11 +38,11 @@ default: True
type: integer type: integer
doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi)) doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 1 default: 2
[weight_selection] [weight_selection]
type: integer type: integer
doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching, 6: CI coefficients
interface: ezfio,provider,ocaml interface: ezfio,provider,ocaml
default: 2 default: 2

View File

@ -257,6 +257,18 @@ subroutine set_natural_mos
double precision, allocatable :: tmp(:,:) double precision, allocatable :: tmp(:,:)
label = "Natural" label = "Natural"
integer :: i,j,iorb,jorb
do i = 1, n_virt_orb
iorb = list_virt(i)
do j = 1, n_core_inact_act_orb
jorb = list_core_inact_act(j)
if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
print*,'AHAHAH'
print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
stop
endif
enddo
enddo
call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label) call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
soft_touch mo_occ soft_touch mo_occ

View File

@ -151,7 +151,7 @@ subroutine routine_example_psi_det
print*,'Determinant connected' print*,'Determinant connected'
call debug_det(psi_det(1,1,idx(i)),N_int) call debug_det(psi_det(1,1,idx(i)),N_int)
print*,'excitation degree = ',degree_list(i) print*,'excitation degree = ',degree_list(i)
call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),hij,N_int) call i_H_j(psi_det(1,1,1) , psi_det(1,1,idx(i)),N_int,hij)
do j = 1, N_states do j = 1, N_states
i_H_psi(j) += hij * psi_coef(idx(i),j) i_H_psi(j) += hij * psi_coef(idx(i),j)
enddo enddo

View File

@ -124,39 +124,49 @@ subroutine copy_H_apply_buffer_to_wf
PROVIDE H_apply_buffer_allocated PROVIDE H_apply_buffer_allocated
ASSERT (N_int > 0) ASSERT (N_int > 0)
ASSERT (N_det > 0) ASSERT (N_det > 0)
allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) ) allocate ( buffer_det(N_int,2,N_det), buffer_coef(N_det,N_states) )
! Backup determinants
j=0
do i=1,N_det do i=1,N_det
do k=1,N_int if (pruned(i)) cycle ! Pruned determinants
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num) j+=1
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num) ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
buffer_det(k,1,i) = psi_det(k,1,i) ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num)
buffer_det(k,2,i) = psi_det(k,2,i) buffer_det(:,:,j) = psi_det(:,:,i)
enddo
enddo enddo
N_det_old = j
! Backup coefficients
do k=1,N_states do k=1,N_states
j=0
do i=1,N_det do i=1,N_det
buffer_coef(i,k) = psi_coef(i,k) if (pruned(i)) cycle ! Pruned determinants
j += 1
buffer_coef(j,k) = psi_coef(i,k)
enddo enddo
ASSERT ( j == N_det_old )
enddo enddo
N_det_old = N_det ! Update N_det
N_det = N_det_old
do j=0,nproc-1 do j=0,nproc-1
N_det = N_det + H_apply_buffer(j)%N_det N_det = N_det + H_apply_buffer(j)%N_det
enddo enddo
! Update array sizes
if (psi_det_size < N_det) then if (psi_det_size < N_det) then
psi_det_size = N_det psi_det_size = N_det
TOUCH psi_det_size TOUCH psi_det_size
endif endif
! Restore backup in resized array
do i=1,N_det_old do i=1,N_det_old
do k=1,N_int psi_det(:,:,i) = buffer_det(:,:,i)
psi_det(k,1,i) = buffer_det(k,1,i)
psi_det(k,2,i) = buffer_det(k,2,i)
enddo
ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num) ASSERT (sum(popcnt(psi_det(:,1,i))) == elec_alpha_num)
ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num ) ASSERT (sum(popcnt(psi_det(:,2,i))) == elec_beta_num )
enddo enddo
@ -165,6 +175,9 @@ subroutine copy_H_apply_buffer_to_wf
psi_coef(i,k) = buffer_coef(i,k) psi_coef(i,k) = buffer_coef(i,k)
enddo enddo
enddo enddo
! Copy new buffers
!$OMP PARALLEL DEFAULT(SHARED) & !$OMP PARALLEL DEFAULT(SHARED) &
!$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) & !$OMP PRIVATE(j,k,i) FIRSTPRIVATE(N_det_old) &
!$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size) !$OMP SHARED(N_int,H_apply_buffer,psi_det,psi_coef,N_states,psi_det_size)

View File

@ -33,22 +33,22 @@ subroutine $subroutine($params_main)
do ispin=1,2 do ispin=1,2
do k=1,N_int do k=1,N_int
mask(k,ispin,s_hole) = & mask(k,ispin,s_hole) = &
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), & iand(generators_bitmask(k,ispin,s_hole), &
psi_det_generators(k,ispin,i_generator) ) psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,s_part) = & mask(k,ispin,s_part) = &
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), & iand(generators_bitmask(k,ispin,s_part), &
not(psi_det_generators(k,ispin,i_generator)) ) not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole1) = & mask(k,ispin,d_hole1) = &
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), & iand(generators_bitmask(k,ispin,d_hole1), &
psi_det_generators(k,ispin,i_generator) ) psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part1) = & mask(k,ispin,d_part1) = &
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), & iand(generators_bitmask(k,ispin,d_part1), &
not(psi_det_generators(k,ispin,i_generator)) ) not(psi_det_generators(k,ispin,i_generator)) )
mask(k,ispin,d_hole2) = & mask(k,ispin,d_hole2) = &
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), & iand(generators_bitmask(k,ispin,d_hole2), &
psi_det_generators(k,ispin,i_generator) ) psi_det_generators(k,ispin,i_generator) )
mask(k,ispin,d_part2) = & mask(k,ispin,d_part2) = &
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), & iand(generators_bitmask(k,ispin,d_part2), &
not(psi_det_generators(k,ispin,i_generator)) ) not(psi_det_generators(k,ispin,i_generator)) )
enddo enddo
enddo enddo

View File

@ -409,6 +409,51 @@ BEGIN_PROVIDER [ double precision, weight_occ_pattern, (N_occ_pattern,N_states)
enddo enddo
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, weight_occ_pattern_average, (N_occ_pattern) ]
implicit none
BEGIN_DOC
! State-average weight of the occupation patterns in the wave function
END_DOC
integer :: i,j,k
weight_occ_pattern_average(:) = 0.d0
do i=1,N_det
j = det_to_occ_pattern(i)
do k=1,N_states
weight_occ_pattern_average(j) += psi_coef(i,k) * psi_coef(i,k) * state_average_weight(k)
enddo
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_occ_pattern_sorted, (N_int,2,N_occ_pattern) ]
&BEGIN_PROVIDER [ double precision, weight_occ_pattern_average_sorted, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order, (N_occ_pattern) ]
&BEGIN_PROVIDER [ integer, psi_occ_pattern_sorted_order_reverse, (N_occ_pattern) ]
implicit none
BEGIN_DOC
! Occupation patterns sorted by weight
END_DOC
integer :: i,j,k
integer, allocatable :: iorder(:)
allocate ( iorder(N_occ_pattern) )
do i=1,N_occ_pattern
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average(i)
iorder(i) = i
enddo
call dsort(weight_occ_pattern_average_sorted,iorder,N_occ_pattern)
do i=1,N_occ_pattern
do j=1,N_int
psi_occ_pattern_sorted(j,1,i) = psi_occ_pattern(j,1,iorder(i))
psi_occ_pattern_sorted(j,2,i) = psi_occ_pattern(j,2,iorder(i))
enddo
psi_occ_pattern_sorted_order(iorder(i)) = i
psi_occ_pattern_sorted_order_reverse(i) = iorder(i)
weight_occ_pattern_average_sorted(i) = -weight_occ_pattern_average_sorted(i)
enddo
deallocate(iorder)
END_PROVIDER
subroutine make_s2_eigenfunction subroutine make_s2_eigenfunction
implicit none implicit none

View File

@ -0,0 +1,35 @@
BEGIN_PROVIDER [ logical, pruned, (N_det) ]
implicit none
BEGIN_DOC
! True if determinant is removed by pruning
END_DOC
pruned(:) = .False.
if (pruning == 0.d0) then
return
endif
integer :: i,j,k,ndet_new,nsop_max
double precision :: thr
if (s2_eig) then
nsop_max = max(1,int ( dble(N_occ_pattern) * (1.d0 - pruning) + 0.5d0 ))
do i=1,N_det
k = det_to_occ_pattern(i)
pruned(i) = psi_occ_pattern_sorted_order_reverse(k) > nsop_max
enddo
else
ndet_new = max(1,int( dble(N_det) * (1.d0 - pruning) + 0.5d0 ))
thr = psi_average_norm_contrib_sorted(ndet_new)
do i=1, N_det
pruned(i) = psi_average_norm_contrib(i) < thr
enddo
endif
END_PROVIDER

View File

@ -16,19 +16,17 @@ use bitmasks
do l = 1, N_states do l = 1, N_states
psi_cas_coef(i,l) = 0.d0 psi_cas_coef(i,l) = 0.d0
enddo enddo
do l=1,n_cas_bitmask good = .True.
good = .True. do k=1,N_int
do k=1,N_int good = good .and. ( &
good = good .and. ( & iand(not(act_bitmask(k,1)), psi_det(k,1,i)) == &
iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == & iand(not(act_bitmask(k,1)), hf_bitmask(k,1)) ) .and. ( &
iand(not(cas_bitmask(k,1,l)), hf_bitmask(k,1)) ) .and. ( & iand(not(act_bitmask(k,2)), psi_det(k,2,i)) == &
iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == & iand(not(act_bitmask(k,2)), hf_bitmask(k,2)) )
iand(not(cas_bitmask(k,2,l)), hf_bitmask(k,2)) )
enddo
if (good) then
exit
endif
enddo enddo
if (good) then
exit
endif
if (good) then if (good) then
N_det_cas = N_det_cas+1 N_det_cas = N_det_cas+1
do k=1,N_int do k=1,N_int

View File

@ -0,0 +1,609 @@
BEGIN_PROVIDER [double precision, two_bod_alpha_beta_mo, (mo_num,mo_num,mo_num,mo_num,N_states)]
implicit none
BEGIN_DOC
! two_bod_alpha_beta(i,j,k,l) = <Psi| a^{dagger}_{j,alpha} a^{dagger}_{l,beta} a_{k,beta} a_{i,alpha} | Psi>
! 1 1 2 2 = chemist notations
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
!
END_DOC
integer :: dim1,dim2,dim3,dim4
double precision :: cpu_0,cpu_1
dim1 = mo_num
dim2 = mo_num
dim3 = mo_num
dim4 = mo_num
two_bod_alpha_beta_mo = 0.d0
print*,'providing two_bod_alpha_beta ...'
call wall_time(cpu_0)
call two_body_dm_nstates_openmp(two_bod_alpha_beta_mo,dim1,dim2,dim3,dim4,psi_coef,size(psi_coef,2),size(psi_coef,1))
call wall_time(cpu_1)
print*,'two_bod_alpha_beta provided in',dabs(cpu_1-cpu_0)
integer :: ii,jj,i,j,k,l
if(no_core_density .EQ. "no_core_dm")then
print*,'USING THE VALENCE ONLY TWO BODY DENSITY'
do ii = 1, n_core_orb ! 1
i = list_core(ii)
do j = 1, mo_num ! 2
do k = 1, mo_num ! 1
do l = 1, mo_num ! 2
! 2 2 1 1
two_bod_alpha_beta_mo(l,j,k,i,:) = 0.d0
two_bod_alpha_beta_mo(j,l,k,i,:) = 0.d0
two_bod_alpha_beta_mo(l,j,i,k,:) = 0.d0
two_bod_alpha_beta_mo(j,l,i,k,:) = 0.d0
two_bod_alpha_beta_mo(k,i,l,j,:) = 0.d0
two_bod_alpha_beta_mo(k,i,j,l,:) = 0.d0
two_bod_alpha_beta_mo(i,k,l,j,:) = 0.d0
two_bod_alpha_beta_mo(i,k,j,l,:) = 0.d0
enddo
enddo
enddo
enddo
endif
END_PROVIDER
BEGIN_PROVIDER [double precision, two_bod_alpha_beta_mo_physicist, (mo_num,mo_num,mo_num,mo_num,N_states)]
implicit none
BEGIN_DOC
! two_bod_alpha_beta_mo_physicist,(i,j,k,l) = <Psi| a^{dagger}_{k,alpha} a^{dagger}_{l,beta} a_{j,beta} a_{i,alpha} | Psi>
! 1 2 1 2 = physicist notations
! note that no 1/2 factor is introduced in order to take into acccount for the spin symmetry
!
END_DOC
integer :: i,j,k,l,istate
double precision :: cpu_0,cpu_1
two_bod_alpha_beta_mo_physicist = 0.d0
print*,'providing two_bod_alpha_beta_mo_physicist ...'
call wall_time(cpu_0)
do istate = 1, N_states
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
! 1 2 1 2 1 1 2 2
two_bod_alpha_beta_mo_physicist(l,k,i,j,istate) = two_bod_alpha_beta_mo(i,l,j,k,istate)
enddo
enddo
enddo
enddo
enddo
call wall_time(cpu_1)
print*,'two_bod_alpha_beta_mo_physicist provided in',dabs(cpu_1-cpu_0)
END_PROVIDER
subroutine two_body_dm_nstates_openmp(big_array,dim1,dim2,dim3,dim4,u_0,N_st,sze)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! Assumes that the determinants are in psi_det
!
! istart, iend, ishift, istep are used in ZMQ parallelization.
END_DOC
integer, intent(in) :: N_st,sze
integer, intent(in) :: dim1,dim2,dim3,dim4
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
double precision, intent(inout) :: u_0(sze,N_st)
integer :: k
double precision, allocatable :: u_t(:,:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
allocate(u_t(N_st,N_det))
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
enddo
call dtranspose( &
u_0, &
size(u_0, 1), &
u_t, &
size(u_t, 1), &
N_det, N_st)
call two_body_dm_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,1,N_det,0,1)
deallocate(u_t)
do k=1,N_st
call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
enddo
end
subroutine two_body_dm_nstates_openmp_work(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
BEGIN_DOC
! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
!
! Default should be 1,N_det,0,1
END_DOC
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
integer, intent(in) :: dim1,dim2,dim3,dim4
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
double precision, intent(in) :: u_t(N_st,N_det)
PROVIDE N_int
select case (N_int)
case (1)
call two_body_dm_nstates_openmp_work_1(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
case (2)
call two_body_dm_nstates_openmp_work_2(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
case (3)
call two_body_dm_nstates_openmp_work_3(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
case (4)
call two_body_dm_nstates_openmp_work_4(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
case default
call two_body_dm_nstates_openmp_work_N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
end select
end
BEGIN_TEMPLATE
subroutine two_body_dm_nstates_openmp_work_$N_int(big_array,dim1,dim2,dim3,dim4,u_t,N_st,sze,istart,iend,ishift,istep)
use bitmasks
implicit none
integer, intent(in) :: N_st,sze,istart,iend,ishift,istep
integer, intent(in) :: dim1,dim2,dim3,dim4
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
double precision, intent(in) :: u_t(N_st,N_det)
double precision :: hij, sij
integer :: i,j,k,l
integer :: k_a, k_b, l_a, l_b, m_a, m_b
integer :: istate
integer :: krow, kcol, krow_b, kcol_b
integer :: lrow, lcol
integer :: mrow, mcol
integer(bit_kind) :: spindet($N_int)
integer(bit_kind) :: tmp_det($N_int,2)
integer(bit_kind) :: tmp_det2($N_int,2)
integer(bit_kind) :: tmp_det3($N_int,2)
integer(bit_kind), allocatable :: buffer(:,:)
integer :: n_doubles
integer, allocatable :: doubles(:)
integer, allocatable :: singles_a(:)
integer, allocatable :: singles_b(:)
integer, allocatable :: idx(:), idx0(:)
integer :: maxab, n_singles_a, n_singles_b, kcol_prev, nmax
integer*8 :: k8
maxab = max(N_det_alpha_unique, N_det_beta_unique)+1
allocate(idx0(maxab))
do i=1,maxab
idx0(i) = i
enddo
! Prepare the array of all alpha single excitations
! -------------------------------------------------
PROVIDE N_int nthreads_davidson
! Alpha/Beta double excitations
! =============================
allocate( buffer($N_int,maxab), &
singles_a(maxab), &
singles_b(maxab), &
doubles(maxab), &
idx(maxab))
kcol_prev=-1
ASSERT (iend <= N_det)
ASSERT (istart > 0)
ASSERT (istep > 0)
do k_a=istart+ishift,iend,istep
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
if (kcol /= kcol_prev) then
call get_all_spin_singles_$N_int( &
psi_det_beta_unique, idx0, &
tmp_det(1,2), N_det_beta_unique, &
singles_b, n_singles_b)
endif
kcol_prev = kcol
! Loop over singly excited beta columns
! -------------------------------------
do i=1,n_singles_b
lcol = singles_b(i)
tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
l_a = psi_bilinear_matrix_columns_loc(lcol)
ASSERT (l_a <= N_det)
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - l_a
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow)
ASSERT (l_a <= N_det)
idx(j) = l_a
l_a = l_a+1
enddo
j = j-1
call get_all_spin_singles_$N_int( &
buffer, idx, tmp_det(1,1), j, &
singles_a, n_singles_a )
! Loop over alpha singles
! -----------------------
do k = 1,n_singles_a
l_a = singles_a(k)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
!!!!!!!!!!!!!!!!!! ALPHA BETA
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
enddo
call off_diagonal_double_to_two_body_ab_dm(tmp_det,tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
enddo
enddo
enddo
do k_a=istart+ishift,iend,istep
! Single and double alpha excitations
! ===================================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
! Initial determinant is at k_b in beta-major representation
! ----------------------------------------------------------------------
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
spindet(1:$N_int) = tmp_det(1:$N_int,1)
! Loop inside the beta column to gather all the connected alphas
lcol = psi_bilinear_matrix_columns(k_a)
l_a = psi_bilinear_matrix_columns_loc(lcol)
do i=1,N_det_alpha_unique
if (l_a > N_det) exit
lcol = psi_bilinear_matrix_columns(l_a)
if (lcol /= kcol) exit
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
buffer(1:$N_int,i) = psi_det_alpha_unique(1:$N_int, lrow)
idx(i) = l_a
l_a = l_a+1
enddo
i = i-1
call get_all_spin_singles_and_doubles_$N_int( &
buffer, idx, spindet, i, &
singles_a, doubles, n_singles_a, n_doubles )
! Compute Hij for all alpha singles
! ----------------------------------
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
do i=1,n_singles_a
l_a = singles_a(i)
ASSERT (l_a <= N_det)
lrow = psi_bilinear_matrix_rows(l_a)
ASSERT (lrow <= N_det_alpha_unique)
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
!!!! MONO SPIN
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
enddo
call off_diagonal_single_to_two_body_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
enddo
!! Compute Hij for all alpha doubles
!! ----------------------------------
!
!do i=1,n_doubles
! l_a = doubles(i)
! ASSERT (l_a <= N_det)
! lrow = psi_bilinear_matrix_rows(l_a)
! ASSERT (lrow <= N_det_alpha_unique)
! call i_H_j_double_spin_erf( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
! do l=1,N_st
! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! ! same spin => sij = 0
! enddo
!enddo
! Single and double beta excitations
! ==================================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
kcol = psi_bilinear_matrix_columns(k_a)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
spindet(1:$N_int) = tmp_det(1:$N_int,2)
! Initial determinant is at k_b in beta-major representation
! -----------------------------------------------------------------------
k_b = psi_bilinear_matrix_order_transp_reverse(k_a)
! Loop inside the alpha row to gather all the connected betas
lrow = psi_bilinear_matrix_transp_rows(k_b)
l_b = psi_bilinear_matrix_transp_rows_loc(lrow)
do i=1,N_det_beta_unique
if (l_b > N_det) exit
lrow = psi_bilinear_matrix_transp_rows(l_b)
if (lrow /= krow) exit
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
buffer(1:$N_int,i) = psi_det_beta_unique(1:$N_int, lcol)
idx(i) = l_b
l_b = l_b+1
enddo
i = i-1
call get_all_spin_singles_and_doubles_$N_int( &
buffer, idx, spindet, i, &
singles_b, doubles, n_singles_b, n_doubles )
! Compute Hij for all beta singles
! ----------------------------------
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
do i=1,n_singles_b
l_b = singles_b(i)
ASSERT (l_b <= N_det)
lcol = psi_bilinear_matrix_transp_columns(l_b)
ASSERT (lcol <= N_det_beta_unique)
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
l_a = psi_bilinear_matrix_transp_order(l_b)
do l= 1, N_states
c_1(l) = u_t(l,l_a)
c_2(l) = u_t(l,k_a)
enddo
call off_diagonal_single_to_two_body_ab_dm(tmp_det, tmp_det2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
ASSERT (l_a <= N_det)
enddo
!
!! Compute Hij for all beta doubles
!! ----------------------------------
!
!do i=1,n_doubles
! l_b = doubles(i)
! ASSERT (l_b <= N_det)
! lcol = psi_bilinear_matrix_transp_columns(l_b)
! ASSERT (lcol <= N_det_beta_unique)
! call i_H_j_double_spin_erf( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
! l_a = psi_bilinear_matrix_transp_order(l_b)
! ASSERT (l_a <= N_det)
! do l=1,N_st
! v_t(l,k_a) = v_t(l,k_a) + hij * u_t(l,l_a)
! ! same spin => sij = 0
! enddo
!enddo
! Diagonal contribution
! =====================
! Initial determinant is at k_a in alpha-major representation
! -----------------------------------------------------------------------
krow = psi_bilinear_matrix_rows(k_a)
ASSERT (krow <= N_det_alpha_unique)
kcol = psi_bilinear_matrix_columns(k_a)
ASSERT (kcol <= N_det_beta_unique)
tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
tmp_det(1:$N_int,2) = psi_det_beta_unique (1:$N_int, kcol)
double precision, external :: diag_H_mat_elem_erf, diag_S_mat_elem
double precision :: c_1(N_states),c_2(N_states)
do l = 1, N_states
c_1(l) = u_t(l,k_a)
enddo
call diagonal_contrib_to_two_body_ab_dm(tmp_det,c_1,big_array,dim1,dim2,dim3,dim4)
end do
deallocate(buffer, singles_a, singles_b, doubles, idx)
end
SUBST [ N_int ]
1;;
2;;
3;;
4;;
N_int;;
END_TEMPLATE
subroutine diagonal_contrib_to_two_body_ab_dm(det_1,c_1,big_array,dim1,dim2,dim3,dim4)
use bitmasks
implicit none
integer, intent(in) :: dim1,dim2,dim3,dim4
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
integer(bit_kind), intent(in) :: det_1(N_int,2)
double precision, intent(in) :: c_1(N_states)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate
double precision :: c_1_bis
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
do istate = 1, N_states
c_1_bis = c_1(istate) * c_1(istate)
do i = 1, n_occ_ab(1)
h1 = occ(i,1)
do j = 1, n_occ_ab(2)
h2 = occ(j,2)
big_array(h1,h1,h2,h2,istate) += c_1_bis
enddo
enddo
enddo
end
subroutine diagonal_contrib_to_all_two_body_dm(det_1,c_1,big_array_ab,big_array_aa,big_array_bb,dim1,dim2,dim3,dim4)
use bitmasks
implicit none
integer, intent(in) :: dim1,dim2,dim3,dim4
double precision, intent(inout) :: big_array_ab(dim1,dim2,dim3,dim4,N_states)
double precision, intent(inout) :: big_array_aa(dim1,dim2,dim3,dim4,N_states)
double precision, intent(inout) :: big_array_bb(dim1,dim2,dim3,dim4,N_states)
integer(bit_kind), intent(in) :: det_1(N_int,2)
double precision, intent(in) :: c_1(N_states)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate
double precision :: c_1_bis
BEGIN_DOC
! no factor 1/2 have to be taken into account as the permutations are already taken into account
END_DOC
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
do istate = 1, N_states
c_1_bis = c_1(istate) * c_1(istate)
do i = 1, n_occ_ab(1)
h1 = occ(i,1)
do j = 1, n_occ_ab(2)
h2 = occ(j,2)
big_array_ab(h1,h1,h2,h2,istate) += c_1_bis
enddo
do j = 1, n_occ_ab(1)
h2 = occ(j,1)
big_array_aa(h1,h2,h1,h2,istate) -= c_1_bis
big_array_aa(h1,h1,h2,h2,istate) += c_1_bis
enddo
enddo
do i = 1, n_occ_ab(2)
h1 = occ(i,2)
do j = 1, n_occ_ab(2)
h2 = occ(j,2)
big_array_bb(h1,h1,h2,h2,istate) += c_1_bis
big_array_bb(h1,h2,h1,h2,istate) -= c_1_bis
enddo
enddo
enddo
end
subroutine off_diagonal_double_to_two_body_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
use bitmasks
implicit none
integer, intent(in) :: dim1,dim2,dim3,dim4
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
double precision, intent(in) :: c_1(N_states),c_2(N_states)
integer :: i,j,h1,h2,p1,p2,istate
integer :: exc(0:2,2,2)
double precision :: phase
call get_double_excitation(det_1,det_2,exc,phase,N_int)
h1 = exc(1,1,1)
h2 = exc(1,1,2)
p1 = exc(1,2,1)
p2 = exc(1,2,2)
do istate = 1, N_states
big_array(h1,p1,h2,p2,istate) += c_1(istate) * phase * c_2(istate)
! big_array(p1,h1,p2,h2,istate) += c_1(istate) * phase * c_2(istate)
enddo
end
subroutine off_diagonal_single_to_two_body_ab_dm(det_1,det_2,c_1,c_2,big_array,dim1,dim2,dim3,dim4)
use bitmasks
implicit none
integer, intent(in) :: dim1,dim2,dim3,dim4
double precision, intent(inout) :: big_array(dim1,dim2,dim3,dim4,N_states)
integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
double precision, intent(in) :: c_1(N_states),c_2(N_states)
integer :: occ(N_int*bit_kind_size,2)
integer :: n_occ_ab(2)
integer :: i,j,h1,h2,istate,p1
integer :: exc(0:2,2,2)
double precision :: phase
call bitstring_to_list_ab(det_1, occ, n_occ_ab, N_int)
call get_single_excitation(det_1,det_2,exc,phase,N_int)
if (exc(0,1,1) == 1) then
! Mono alpha
h1 = exc(1,1,1)
p1 = exc(1,2,1)
do istate = 1, N_states
do i = 1, n_occ_ab(2)
h2 = occ(i,2)
big_array(h1,p1,h2,h2,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
enddo
enddo
else
! Mono beta
h1 = exc(1,1,2)
p1 = exc(1,2,2)
do istate = 1, N_states
do i = 1, n_occ_ab(1)
h2 = occ(i,1)
big_array(h2,h2,h1,p1,istate) += 1.d0 * c_1(istate) * c_2(istate) * phase
enddo
enddo
endif
end

View File

@ -15,7 +15,7 @@ prefix = ""
for f in functionals: for f in functionals:
print """ print """
%sif (trim(exchange_functional) == '%s') then %sif (trim(exchange_functional) == '%s') then
energy_x = energy_x_%s"""%(prefix, f, f) energy_x = (1.d0 - HF_exchange ) * energy_x_%s"""%(prefix, f, f)
prefix = "else " prefix = "else "
print """ print """
else else

View File

@ -17,8 +17,8 @@ prefix = ""
for f in functionals: for f in functionals:
print """ print """
%sif (trim(exchange_functional) == '%s') then %sif (trim(exchange_functional) == '%s') then
potential_x_alpha_ao = potential_x_alpha_ao_%s potential_x_alpha_ao = ( 1.d0 - HF_exchange ) * potential_x_alpha_ao_%s
potential_x_beta_ao = potential_x_beta_ao_%s"""%(prefix, f, f, f) potential_x_beta_ao = ( 1.d0 - HF_exchange ) * potential_x_beta_ao_%s"""%(prefix, f, f, f)
prefix = "else " prefix = "else "
print """ print """
else else

View File

@ -32,6 +32,7 @@
! k = 1 : x, k= 2, y, k 3, z ! k = 1 : x, k= 2, y, k 3, z
END_DOC END_DOC
integer :: m integer :: m
print*,'mo_num,n_points_final_grid',mo_num,n_points_final_grid
mos_grad_in_r_array = 0.d0 mos_grad_in_r_array = 0.d0
do m=1,3 do m=1,3
call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num) call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_grad_in_r_array(1,1,m),ao_num,0.d0,mos_grad_in_r_array(1,1,m),mo_num)

View File

@ -0,0 +1,28 @@
double precision function ec_lyp2(RhoA,RhoB,GA,GB,GAB)
include 'constants.include.F'
implicit none
double precision, intent(in) :: RhoA,RhoB,GA,GB,GAB
double precision :: Tol,caa,cab,cac,cad,cae,RA,RB,comega,cdelta,cLaa,cLbb,cLab,E
ec_lyp2 = 0.d0
Tol=1D-14
E=2.718281828459045D0
caa=0.04918D0
cab=0.132D0
cac=0.2533D0
cad=0.349D0
cae=(2D0**(11D0/3D0))*((3D0/10D0)*((3D0*(Pi**2D0))**(2D0/3D0)))
RA = MAX(RhoA,0D0)
RB = MAX(RhoB,0D0)
IF ((RA.gt.Tol).OR.(RB.gt.Tol)) THEN
IF ((RA.gt.Tol).AND.(RB.gt.Tol)) THEN
comega = 1D0/(E**(cac/(RA+RB)**(1D0/3D0))*(RA+RB)**(10D0/3D0)*(cad+(RA+RB)**(1D0/3D0)))
cdelta = (cac+cad+(cac*cad)/(RA+RB)**(1D0/3D0))/(cad+(RA+RB)**(1D0/3D0))
cLaa = (cab*comega*RB*(RA-3D0*cdelta*RA-9D0*RB-((-11D0+cdelta)*RA**2D0)/(RA+RB)))/9D0
cLbb = (cab*comega*RA*(-9D0*RA+(RB*(RA-3D0*cdelta*RA-4D0*(-3D0+cdelta)*RB))/(RA+RB)))/9D0
cLab = cab*comega*(((47D0-7D0*cdelta)*RA*RB)/9D0-(4D0*(RA+RB)**2D0)/3D0)
ec_lyp2 = -(caa*(cLaa*GA+cLab*GAB+cLbb*GB+cab*cae*comega*RA*RB*(RA**(8D0/3D0)+RB**(8D0/3D0))+(4D0*RA*RB)/(RA+RB+cad*(RA+RB)**(2D0/3D0))))
endif
endif
end

View File

@ -38,6 +38,8 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
! correlation energy lsda1 ! correlation energy lsda1
call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1) call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
! correlation energy per particle
e_c_lsda1 = e_c_lsda1/rho
xi = spin_d/rho xi = spin_d/rho
rs = (cst_43 * pi * rho)**(-cst_13) rs = (cst_43 * pi * rho)**(-cst_13)
s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 ) s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
@ -61,7 +63,12 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0 g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2)) h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
! interpolation function ! interpolation function
fc_alpha = dexp(-c_1c * alpha * inv_1alph) * step_f(cst_1alph) - d_c * dexp(c_2c * inv_1alph) * step_f(-cst_1alph)
if(cst_1alph.gt.0.d0)then
fc_alpha = dexp(-c_1c * alpha * inv_1alph)
else
fc_alpha = - d_c * dexp(c_2c * inv_1alph)
endif
! first part of the correlation energy ! first part of the correlation energy
e_c_1 = e_c_lsda1 + h1 e_c_1 = e_c_lsda1 + h1
@ -82,15 +89,6 @@ double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1) ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
end end
double precision function step_f(x)
implicit none
double precision, intent(in) :: x
if(x.lt.0.d0)then
step_f = 0.d0
else
step_f = 1.d0
endif
end
double precision function beta_rs(rs) double precision function beta_rs(rs)
implicit none implicit none
@ -98,3 +96,4 @@ double precision function beta_rs(rs)
beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs) beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
end end

View File

@ -0,0 +1,100 @@
double precision function ec_scan(rho_a,rho_b,tau,grad_rho_2)
include 'constants.include.F'
implicit none
double precision, intent(in) :: rho_a,rho_b,tau,grad_rho_2
double precision :: cst_13,cst_23,cst_43,cst_53,rho_inv,cst_18,cst_3pi2
double precision :: thr,nup,ndo,xi,s,spin_d,drho,drho2,rho,inv_1alph,e_c_lsda1,h0
double precision :: rs,t_w,t_unif,ds_xi,alpha,fc_alpha,step_f,cst_1alph,beta_inf
double precision :: c_1c,c_2c,d_c,e_c_ldsa1,h1,phi,t,beta_rs,gama,a,w_1,g_at2,phi_3,e_c_1
double precision :: b_1c,b_2c,b_3c,dx_xi,gc_xi,e_c_lsda0,w_0,g_inf,cx_xi,x_inf,f0,e_c_0
thr = 1.d-12
nup = max(rho_a,thr)
ndo = max(rho_b,thr)
rho = nup + ndo
ec_scan = 0.d0
if((rho).lt.thr)return
! constants ...
rho_inv = 1.d0/rho
cst_13 = 1.d0/3.d0
cst_23 = 2.d0 * cst_13
cst_43 = 4.d0 * cst_13
cst_53 = 5.d0 * cst_13
cst_18 = 1.d0/8.d0
cst_3pi2 = 3.d0 * pi*pi
drho2 = max(grad_rho_2,thr)
drho = dsqrt(drho2)
if((nup-ndo).gt.0.d0)then
spin_d = max(nup-ndo,thr)
else
spin_d = min(nup-ndo,-thr)
endif
c_1c = 0.64d0
c_2c = 1.5d0
d_c = 0.7d0
b_1c = 0.0285764d0
b_2c = 0.0889d0
b_3c = 0.125541d0
gama = 0.031091d0
! correlation energy lsda1
call ec_only_lda_sr(0.d0,nup,ndo,e_c_lsda1)
xi = spin_d/rho
rs = (cst_43 * pi * rho)**(-cst_13)
s = drho/( 2.d0 * cst_3pi2**(cst_13) * rho**cst_43 )
t_w = drho2 * cst_18 * rho_inv
ds_xi = 0.5d0 * ( (1.d0+xi)**cst_53 + (1.d0 - xi)**cst_53)
t_unif = 0.3d0 * (cst_3pi2)**cst_23 * rho**cst_53*ds_xi
t_unif = max(t_unif,thr)
alpha = (tau - t_w)/t_unif
cst_1alph= 1.d0 - alpha
if(cst_1alph.gt.0.d0)then
cst_1alph= max(cst_1alph,thr)
else
cst_1alph= min(cst_1alph,-thr)
endif
inv_1alph= 1.d0/cst_1alph
phi = 0.5d0 * ( (1.d0+xi)**cst_23 + (1.d0 - xi)**cst_23)
phi_3 = phi*phi*phi
t = (cst_3pi2/16.d0)**cst_13 * s / (phi * rs**0.5d0)
w_1 = dexp(-e_c_lsda1/(gama * phi_3)) - 1.d0
a = beta_rs(rs) /(gama * w_1)
g_at2 = 1.d0/(1.d0 + 4.d0 * a*t*t)**0.25d0
h1 = gama * phi_3 * dlog(1.d0 + w_1 * (1.d0 - g_at2))
! interpolation function
fc_alpha = dexp(-c_1c * alpha * inv_1alph) * step_f(cst_1alph) - d_c * dexp(c_2c * inv_1alph) * step_f(-cst_1alph)
! first part of the correlation energy
e_c_1 = e_c_lsda1 + h1
dx_xi = 0.5d0 * ( (1.d0+xi)**cst_43 + (1.d0 - xi)**cst_43)
gc_xi = (1.d0 - 2.3631d0 * (dx_xi - 1.d0) ) * (1.d0 - xi**12.d0)
e_c_lsda0= - b_1c / (1.d0 + b_2c * rs**0.5d0 + b_3c * rs)
w_0 = dexp(-e_c_lsda0/b_1c) - 1.d0
beta_inf = 0.066725d0 * 0.1d0 / 0.1778d0
cx_xi = -3.d0/(4.d0*pi) * (9.d0 * pi/4.d0)**cst_13 * dx_xi
x_inf = 0.128026d0
f0 = -0.9d0
g_inf = 1.d0/(1.d0 + 4.d0 * x_inf * s*s)**0.25d0
h0 = b_1c * dlog(1.d0 + w_0 * (1.d0 - g_inf))
e_c_0 = (e_c_lsda0 + h0) * gc_xi
ec_scan = e_c_1 + fc_alpha * (e_c_0 - e_c_1)
end
double precision function step_f(x)
implicit none
double precision, intent(in) :: x
if(x.lt.0.d0)then
step_f = 0.d0
else
step_f = 1.d0
endif
end
double precision function beta_rs(rs)
implicit none
double precision, intent(in) ::rs
beta_rs = 0.066725d0 * (1.d0 + 0.1d0 * rs)/(1.d0 + 0.1778d0 * rs)
end

View File

@ -24,6 +24,11 @@ function run {
} }
@test "B-B" {
qp set_file b2_stretched.ezfio
run b2_stretched.zmt 1 0 6-31g
}
@test "C2H2" { @test "C2H2" {
run c2h2.xyz 1 0 cc-pvdz_ecp_bfd bfd run c2h2.xyz 1 0 cc-pvdz_ecp_bfd bfd
} }

View File

@ -22,7 +22,7 @@ function run_stoch() {
thresh=$2 thresh=$2
test_exe fci || skip test_exe fci || skip
qp set perturbation do_pt2 True qp set perturbation do_pt2 True
qp set determinants n_det_max 100000 qp set determinants n_det_max $3
qp set determinants n_states 1 qp set determinants n_states 1
qp set davidson threshold_davidson 1.e-10 qp set davidson threshold_davidson 1.e-10
qp set davidson n_states_diag 1 qp set davidson n_states_diag 1
@ -31,137 +31,143 @@ function run_stoch() {
eq $energy1 $1 $thresh eq $energy1 $1 $thresh
} }
@test "B-B" {
qp set_file b2_stretched.ezfio
qp set determinants n_det_max 10000
qp set_frozen_core
run_stoch -49.14103054419 3.e-4 10000
}
@test "F2" { # 4.07m @test "F2" { # 4.07m
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file f2.ezfio qp set_file f2.ezfio
qp set_frozen_core qp set_frozen_core
run_stoch -199.30486 1.e-4 run_stoch -199.304922384814 3.e-4 100000
} }
@test "NH3" { # 10.6657s @test "NH3" { # 10.6657s
qp set_file nh3.ezfio qp set_file nh3.ezfio
qp set_mo_class --core="[1-4]" --act="[5-72]" qp set_mo_class --core="[1-4]" --act="[5-72]"
run -56.244753429144986 1.e-4 run -56.244753429144986 3.e-4 100000
} }
@test "DHNO" { # 11.4721s @test "DHNO" { # 11.4721s
qp set_file dhno.ezfio qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]" qp set_mo_class --core="[1-7]" --act="[8-64]"
run -130.459020029816 1.e-4 run -130.459020029816 3.e-4 100000
} }
@test "HCO" { # 12.2868s @test "HCO" { # 12.2868s
qp set_file hco.ezfio qp set_file hco.ezfio
run -113.297494345682 1.e-4 run -113.297931671897 3.e-4 100000
} }
@test "H2O2" { # 12.9214s @test "H2O2" { # 12.9214s
qp set_file h2o2.ezfio qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]" qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
run -151.00477 1.e-4 run -151.00467 1.e-4 100000
} }
@test "HBO" { # 13.3144s @test "HBO" { # 13.3144s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hbo.ezfio qp set_file hbo.ezfio
run -100.212829869715 1.e-4 run -100.213733051634 1.e-4 100000
} }
@test "H2O" { # 11.3727s @test "H2O" { # 11.3727s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h2o.ezfio qp set_file h2o.ezfio
run -76.2359268957699 1.e-4 run -76.2361605151999 3.e-4 100000
} }
@test "ClO" { # 13.3755s @test "ClO" { # 13.3755s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clo.ezfio qp set_file clo.ezfio
run -534.545881614967 1.e-4 run -534.545616787223 3.e-4 100000
} }
@test "SO" { # 13.4952s @test "SO" { # 13.4952s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so.ezfio qp set_file so.ezfio
run -26.0158153138924 1.e-4 run -26.011918121362 3.e-4 100000
} }
@test "H2S" { # 13.6745s @test "H2S" { # 13.6745s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h2s.ezfio qp set_file h2s.ezfio
run -398.859168655255 1.e-4 run -398.859168655255 3.e-4 100000
} }
@test "OH" { # 13.865s @test "OH" { # 13.865s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file oh.ezfio qp set_file oh.ezfio
run -75.6120779012574 1.e-4 run -75.6121856748294 3.e-4 100000
} }
@test "SiH2_3B1" { # 13.938ss @test "SiH2_3B1" { # 13.938ss
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file sih2_3b1.ezfio qp set_file sih2_3b1.ezfio
run -290.017539006762 1.e-4 run -290.017539006762 3.e-4 100000
} }
@test "H3COH" { # 14.7299s @test "H3COH" { # 14.7299s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file h3coh.ezfio qp set_file h3coh.ezfio
run -115.205941463667 1.e-4 run -115.205191406072 3.e-4 100000
} }
@test "SiH3" { # 15.99s @test "SiH3" { # 15.99s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file sih3.ezfio qp set_file sih3.ezfio
run -5.57241217753818 1.e-4 run -5.57241217753818 3.e-4 100000
} }
@test "CH4" { # 16.1612s @test "CH4" { # 16.1612s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file ch4.ezfio qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]" qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
run -40.2409678239136 1.e-4 run -40.2409678239136 3.e-4 100000
} }
@test "ClF" { # 16.8864s @test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio qp set_file clf.ezfio
run -559.170272077166 1.e-4 run -559.1702772994 3.e-4 100000
} }
@test "SO2" { # 17.5645s @test "SO2" { # 17.5645s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file so2.ezfio qp set_file so2.ezfio
qp set_mo_class --core="[1-8]" --act="[9-87]" qp set_mo_class --core="[1-8]" --act="[9-87]"
run -41.5746738713298 1.e-4 run -41.5746738713298 3.e-4 100000
} }
@test "C2H2" { # 17.6827s @test "C2H2" { # 17.6827s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]" qp set_mo_class --act="[1-30]" --del="[31-36]"
run -12.3656179738175 1.e-4 run -12.3671816782954 3.e-4 100000
} }
@test "N2" { # 18.0198s @test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]" qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
run -109.291600196629 1.e-4 run -109.291711886659 3.e-4 100000
} }
@test "N2H4" { # 18.5006s @test "N2H4" { # 18.5006s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file n2h4.ezfio qp set_file n2h4.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]" qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-48]"
run -111.367332681559 1.e-4 run -111.367332681559 3.e-4 100000
} }
@test "CO2" { # 21.1748s @test "CO2" { # 21.1748s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]" qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
run -187.968599504402 1.e-4 run -187.96924172901 3.e-4 100000
} }
@ -169,13 +175,13 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file cu_nh3_4_2plus.ezfio qp set_file cu_nh3_4_2plus.ezfio
qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]" qp set_mo_class --core="[1-24]" --act="[25-45]" --del="[46-87]"
run -1862.98614665139 1.e-04 run -1862.98614665139 3.e-04 100000
} }
@test "HCN" { # 20.3273s @test "HCN" { # 20.3273s
[[ -n $TRAVIS ]] && skip [[ -n $TRAVIS ]] && skip
qp set_file hcn.ezfio qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]" qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
run -93.0728641601823 1.e-4 run -93.0803416322765 3.e-4 100000
} }

View File

@ -1,10 +1,12 @@
BEGIN_PROVIDER [ logical, do_only_1h1p ] BEGIN_PROVIDER [ logical, do_only_1h1p ]
&BEGIN_PROVIDER [ logical, do_only_cas ]
&BEGIN_PROVIDER [ logical, do_ddci ] &BEGIN_PROVIDER [ logical, do_ddci ]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
! In the FCI case, all those are always false ! In the FCI case, all those are always false
END_DOC END_DOC
do_only_1h1p = .False. do_only_1h1p = .False.
do_only_cas = .False.
do_ddci = .False. do_ddci = .False.
END_PROVIDER END_PROVIDER

View File

@ -55,6 +55,7 @@ END_PROVIDER
nongen(inongen) = i nongen(inongen) = i
endif endif
enddo enddo
ASSERT (m == N_det_generators)
psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators) psi_det_sorted_gen(:,:,:N_det_generators) = psi_det_generators(:,:,:N_det_generators)
psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :) psi_coef_sorted_gen(:N_det_generators, :) = psi_coef_generators(:N_det_generators, :)

View File

@ -17,6 +17,10 @@ function run() {
} }
@test "B-B" { # 3s
run b2_stretched.ezfio -48.9950585752809
}
@test "SiH2_3B1" { # 0.539000 1.51094s @test "SiH2_3B1" { # 0.539000 1.51094s
run sih2_3b1.ezfio -289.9654718650881 run sih2_3b1.ezfio -289.9654718650881
} }

View File

@ -21,7 +21,6 @@ function run() {
eq $energy $3 $thresh eq $energy $3 $thresh
} }
@test "H3COH" { @test "H3COH" {
run h3coh.ezfio sr_pbe -115.50238225208 run h3coh.ezfio sr_pbe -115.50238225208
} }

View File

@ -23,7 +23,7 @@ size: (mo_basis.mo_num)
[mo_class] [mo_class]
type: MO_class type: MO_class
doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class` doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
interface: ezfio, provider interface: ezfio
size: (mo_basis.mo_num) size: (mo_basis.mo_num)
[ao_md5] [ao_md5]

View File

@ -0,0 +1,40 @@
! DO NOT MODIFY BY HAND
! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
implicit none
BEGIN_DOC
! [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
END_DOC
logical :: has
PROVIDE ezfio_filename
if (mpi_master) then
if (size(mo_class) == 0) return
call ezfio_has_mo_basis_mo_class(has)
if (has) then
write(6,'(A)') '.. >>>>> [ IO READ: mo_class ] <<<<< ..'
call ezfio_get_mo_basis_mo_class(mo_class)
else
mo_class(:) = 'Active'
endif
endif
IRP_IF MPI_DEBUG
print *, irp_here, mpi_rank
call MPI_BARRIER(MPI_COMM_WORLD, ierr)
IRP_ENDIF
IRP_IF MPI
include 'mpif.h'
integer :: ierr
call MPI_BCAST( mo_class, (mo_num)*32, MPI_CHARACTER, 0, MPI_COMM_WORLD, ierr)
if (ierr /= MPI_SUCCESS) then
stop 'Unable to read mo_class with MPI'
endif
IRP_ENDIF
call write_time(6)
END_PROVIDER

View File

@ -91,7 +91,6 @@ BEGIN_PROVIDER [ double precision, mo_coef, (ao_num,mo_num) ]
enddo enddo
enddo enddo
endif endif
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ] BEGIN_PROVIDER [ double precision, mo_coef_in_ao_ortho_basis, (ao_num, mo_num) ]

View File

@ -4,7 +4,6 @@ subroutine save_mos
integer :: i,j integer :: i,j
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename)) call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
call ezfio_set_mo_basis_mo_num(mo_num) call ezfio_set_mo_basis_mo_num(mo_num)
call ezfio_set_mo_basis_mo_label(mo_label) call ezfio_set_mo_basis_mo_label(mo_label)
call ezfio_set_mo_basis_ao_md5(ao_md5) call ezfio_set_mo_basis_ao_md5(ao_md5)
@ -17,6 +16,29 @@ subroutine save_mos
enddo enddo
call ezfio_set_mo_basis_mo_coef(buffer) call ezfio_set_mo_basis_mo_coef(buffer)
call ezfio_set_mo_basis_mo_occ(mo_occ) call ezfio_set_mo_basis_mo_occ(mo_occ)
call ezfio_set_mo_basis_mo_class(mo_class)
deallocate (buffer)
end
subroutine save_mos_no_occ
implicit none
double precision, allocatable :: buffer(:,:)
integer :: i,j
call system('$QP_ROOT/scripts/save_current_mos.sh '//trim(ezfio_filename))
!call ezfio_set_mo_basis_mo_num(mo_num)
!call ezfio_set_mo_basis_mo_label(mo_label)
!call ezfio_set_mo_basis_ao_md5(ao_md5)
allocate ( buffer(ao_num,mo_num) )
buffer = 0.d0
do j = 1, mo_num
do i = 1, ao_num
buffer(i,j) = mo_coef(i,j)
enddo
enddo
call ezfio_set_mo_basis_mo_coef(buffer)
deallocate (buffer) deallocate (buffer)
end end
@ -40,6 +62,7 @@ subroutine save_mos_truncated(n)
enddo enddo
call ezfio_set_mo_basis_mo_coef(buffer) call ezfio_set_mo_basis_mo_coef(buffer)
call ezfio_set_mo_basis_mo_occ(mo_occ) call ezfio_set_mo_basis_mo_occ(mo_occ)
call ezfio_set_mo_basis_mo_class(mo_class)
deallocate (buffer) deallocate (buffer)
end end
@ -217,3 +240,64 @@ subroutine mo_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,eig,label)
end end
subroutine mo_coef_new_as_svd_vectors_of_mo_matrix_eig(matrix,lda,m,n,mo_coef_before,eig,mo_coef_new)
implicit none
BEGIN_DOC
! You enter with matrix in the MO basis defined with the mo_coef_before.
!
! You SVD the matrix and set the eigenvectors as mo_coef_new ordered by increasing singular values
END_DOC
integer,intent(in) :: lda,m,n
double precision, intent(in) :: matrix(lda,n),mo_coef_before(ao_num,m)
double precision, intent(out) :: eig(m),mo_coef_new(ao_num,m)
integer :: i,j
double precision :: accu
double precision, allocatable :: mo_coef_tmp(:,:), U(:,:),D(:), A(:,:), Vt(:,:), work(:)
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, Vt, A
call write_time(6)
if (m /= mo_num) then
print *, irp_here, ': Error : m/= mo_num'
stop 1
endif
allocate(A(lda,n),U(lda,n),D(m),Vt(lda,n),mo_coef_tmp(ao_num,mo_num))
do j=1,n
do i=1,m
A(i,j) = matrix(i,j)
enddo
enddo
mo_coef_tmp = mo_coef_before
call svd(A,lda,U,lda,D,Vt,lda,m,n)
write (6,'(A)') ''
write (6,'(A)') 'Eigenvalues'
write (6,'(A)') '-----------'
write (6,'(A)') ''
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ' MO Eigenvalue Cumulative '
write (6,'(A)') '======== ================ ================'
accu = 0.d0
do i=1,m
accu = accu + D(i)
write (6,'(I8,1X,F16.10,1X,F16.10)') i,D(i), accu
enddo
write (6,'(A)') '======== ================ ================'
write (6,'(A)') ''
call dgemm('N','N',ao_num,m,m,1.d0,mo_coef_tmp,size(mo_coef_new,1),U,size(U,1),0.d0,mo_coef_new,size(mo_coef_new,1))
do i=1,m
eig(i) = D(i)
enddo
deallocate(A,U,Vt,D,mo_coef_tmp)
call write_time(6)
end

View File

@ -11,24 +11,3 @@ interface: ezfio,provider,ocaml
default: 1.e-15 default: 1.e-15
ezfio_name: threshold_mo ezfio_name: threshold_mo
[no_vvvv_integrals]
type: logical
doc: If `True`, computes all integrals except for the integrals having 4 virtual indices
interface: ezfio,provider,ocaml
default: False
ezfio_name: no_vvvv_integrals
[no_ivvv_integrals]
type: logical
doc: 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
interface: ezfio,provider,ocaml
default: False
ezfio_name: no_ivvv_integrals
[no_vvv_integrals]
type: logical
doc: Can be switched on only if `no_vvvv_integrals` is `True`, then does not compute the integrals with 3 virtual orbitals
interface: ezfio,provider,ocaml
default: False
ezfio_name: no_vvv_integrals

View File

@ -0,0 +1,180 @@
BEGIN_PROVIDER [ logical, no_vvvv_integrals ]
implicit none
BEGIN_DOC
! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices
END_DOC
no_vvvv_integrals = .False.
END_PROVIDER
BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
implicit none
BEGIN_DOC
! MO coefficients without virtual MOs
END_DOC
integer :: j,jj
do j=1,n_core_inact_act_orb
jj = list_core_inact_act(j)
mo_coef_novirt(:,j) = mo_coef(:,jj)
enddo
END_PROVIDER
subroutine ao_to_mo_novirt(A_ao,LDA_ao,A_mo,LDA_mo)
implicit none
BEGIN_DOC
! Transform A from the |AO| basis to the |MO| basis excluding virtuals
!
! $C^\dagger.A_{ao}.C$
END_DOC
integer, intent(in) :: LDA_ao,LDA_mo
double precision, intent(in) :: A_ao(LDA_ao,ao_num)
double precision, intent(out) :: A_mo(LDA_mo,n_core_inact_act_orb)
double precision, allocatable :: T(:,:)
allocate ( T(ao_num,n_core_inact_act_orb) )
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
call dgemm('N','N', ao_num, n_core_inact_act_orb, ao_num, &
1.d0, A_ao,LDA_ao, &
mo_coef_novirt, size(mo_coef_novirt,1), &
0.d0, T, size(T,1))
call dgemm('T','N', n_core_inact_act_orb, n_core_inact_act_orb, ao_num,&
1.d0, mo_coef_novirt,size(mo_coef_novirt,1), &
T, ao_num, &
0.d0, A_mo, size(A_mo,1))
deallocate(T)
end
subroutine four_idx_novvvv
use map_module
implicit none
BEGIN_DOC
! Retransform MO integrals for next CAS-SCF step
END_DOC
integer :: i,j,k,l,n_integrals
double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:)
double precision, external :: get_ao_two_e_integral
integer(key_kind), allocatable :: idx(:)
real(integral_kind), allocatable :: values(:)
integer :: p,q,r,s
double precision :: c
allocate( T(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) , &
T2(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) )
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP SHARED(mo_num,ao_num,T,n_core_inact_act_orb, mo_coef_transp, &
!$OMP mo_integrals_threshold,mo_coef,mo_integrals_map, &
!$OMP list_core_inact_act,T2,ao_integrals_map) &
!$OMP PRIVATE(i,j,k,l,p,q,r,s,idx,values,n_integrals, &
!$OMP f,f2,d,c)
allocate(f(ao_num,ao_num,ao_num), f2(ao_num,ao_num,ao_num), d(mo_num,mo_num), &
idx(mo_num*mo_num), values(mo_num*mo_num) )
! <aa|vv>
!$OMP DO
do s=1,ao_num
do r=1,ao_num
do q=1,ao_num
do p=1,r
f (p,q,r) = get_ao_two_e_integral(p,q,r,s,ao_integrals_map)
f (r,q,p) = f(p,q,r)
enddo
enddo
enddo
do r=1,ao_num
do q=1,ao_num
do p=1,ao_num
f2(p,q,r) = f(p,r,q)
enddo
enddo
enddo
! f (p,q,r) = <pq|rs>
! f2(p,q,r) = <pr|qs>
do r=1,ao_num
call ao_to_mo_novirt(f (1,1,r),size(f ,1),T (1,1,r,s),size(T,1))
call ao_to_mo_novirt(f2(1,1,r),size(f2,1),T2(1,1,r,s),size(T,1))
enddo
! T (i,j,p,q) = <ij|rs>
! T2(i,j,p,q) = <ir|js>
enddo
!$OMP END DO
!$OMP DO
do j=1,n_core_inact_act_orb
do i=1,n_core_inact_act_orb
do s=1,ao_num
do r=1,ao_num
f (r,s,1) = T (i,j,r,s)
f2(r,s,1) = T2(i,j,r,s)
enddo
enddo
call ao_to_mo(f ,size(f ,1),d,size(d,1))
n_integrals = 0
do l=1,mo_num
do k=1,mo_num
n_integrals+=1
call two_e_integrals_index(list_core_inact_act(i),list_core_inact_act(j),k,l,idx(n_integrals))
values(n_integrals) = d(k,l)
enddo
enddo
call map_append(mo_integrals_map, idx, values, n_integrals)
call ao_to_mo(f2,size(f2,1),d,size(d,1))
n_integrals = 0
do l=1,mo_num
do k=1,mo_num
n_integrals+=1
call two_e_integrals_index(list_core_inact_act(i),k,list_core_inact_act(j),l,idx(n_integrals))
values(n_integrals) = d(k,l)
enddo
enddo
call map_append(mo_integrals_map, idx, values, n_integrals)
enddo
enddo
!$OMP END DO
deallocate(f,f2,d,idx,values)
!$OMP END PARALLEL
deallocate(T,T2)
call map_sort(mo_integrals_map)
call map_unique(mo_integrals_map)
call map_shrink(mo_integrals_map,real(mo_integrals_threshold,integral_kind))
end
subroutine four_idx_novvvv2
use bitmasks
implicit none
integer :: i
integer(bit_kind) :: mask_ijkl(N_int,4)
print*, '<ix|ix>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = full_ijkl_bitmask_4(i,1)
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,4) = full_ijkl_bitmask_4(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
print*, '<ii|vv>'
do i = 1,N_int
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
mask_ijkl(i,3) = virt_bitmask(i,1)
mask_ijkl(i,4) = virt_bitmask(i,1)
enddo
call add_integrals_to_map(mask_ijkl)
end

Some files were not shown because too many files have changed in this diff Show More