mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-22 21:22:25 +02:00
Merge branch 'bugfix' of github.com:QuantumPackage/qp2 into bugfix
This commit is contained in:
commit
9ef3e904de
|
|
@ -143,7 +143,7 @@ IRPF90
|
||||||
to Parameters (IRP) method.
|
to Parameters (IRP) method.
|
||||||
|
|
||||||
* Download the latest version of IRPF90
|
* Download the latest version of IRPF90
|
||||||
here : `<https://github.com/scemama/irpf90/releases/latest>`_ and move
|
here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
|
||||||
the downloaded archive in the :file:`${QP_ROOT}/external` directory
|
the downloaded archive in the :file:`${QP_ROOT}/external` directory
|
||||||
|
|
||||||
* Extract the archive and go into the :file:`irpf90-*` directory to run
|
* Extract the archive and go into the :file:`irpf90-*` directory to run
|
||||||
|
|
|
||||||
1
REPLACE
1
REPLACE
|
|
@ -834,3 +834,4 @@ qp_name potential_sr_c_alpha_ao_pbe --rename=potential_c_alpha_ao_sr_pbe
|
||||||
qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
|
qp_name potential_sr_c_beta_ao_pbe --rename=potential_c_beta_ao_sr_pbe
|
||||||
qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
|
qp_name potential_sr_xc_alpha_ao_pbe --rename=potential_xc_alpha_ao_sr_pbe
|
||||||
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
||||||
|
qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
|
||||||
|
|
|
||||||
|
|
@ -1,71 +0,0 @@
|
||||||
#!/usr/bin/env python2
|
|
||||||
|
|
||||||
|
|
||||||
"""
|
|
||||||
Creates an ssh tunnel for using slaves on another network.
|
|
||||||
Launch a server on the front-end node of the cluster on which the master
|
|
||||||
process runs. Then start a client ont the front-end node of the distant
|
|
||||||
cluster.
|
|
||||||
|
|
||||||
Usage:
|
|
||||||
qp_tunnel server EZFIO_DIR
|
|
||||||
qp_tunnel client <address> EZFIO_DIR
|
|
||||||
|
|
||||||
Options:
|
|
||||||
-h --help
|
|
||||||
|
|
||||||
"""
|
|
||||||
|
|
||||||
import os
|
|
||||||
import sys
|
|
||||||
import zmq
|
|
||||||
|
|
||||||
try:
|
|
||||||
import qp_path
|
|
||||||
except ImportError:
|
|
||||||
print "source .quantum_package.rc"
|
|
||||||
raise
|
|
||||||
|
|
||||||
from docopt import docopt
|
|
||||||
from ezfio import ezfio
|
|
||||||
|
|
||||||
|
|
||||||
def get_address(filename):
|
|
||||||
with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
|
|
||||||
a = f.readlines()[0].strip()
|
|
||||||
return a
|
|
||||||
|
|
||||||
|
|
||||||
def set_address(filename,address):
|
|
||||||
with open(os.path.join(filename,'work','qp_run_address'),'r') as f:
|
|
||||||
backup = f.readlines()
|
|
||||||
|
|
||||||
with open(os.path.join(filename,'work','qp_run_address'),'w') as f:
|
|
||||||
f.write('\n'.join([address]+backup))
|
|
||||||
|
|
||||||
|
|
||||||
def main_server(arguments,filename):
|
|
||||||
destination = get_address(filename)
|
|
||||||
print destination
|
|
||||||
|
|
||||||
|
|
||||||
def main_client(arguments,filename):
|
|
||||||
destination = arguments["<address>"]
|
|
||||||
print destination
|
|
||||||
|
|
||||||
|
|
||||||
def main(arguments):
|
|
||||||
"""Main function"""
|
|
||||||
|
|
||||||
print arguments
|
|
||||||
filename = arguments["EZFIO_DIR"]
|
|
||||||
|
|
||||||
if arguments["server"]:
|
|
||||||
return main_server(arguments, filename)
|
|
||||||
if arguments["client"]:
|
|
||||||
return main_client(arguments, filename)
|
|
||||||
|
|
||||||
|
|
||||||
if __name__ == '__main__':
|
|
||||||
ARGUMENTS = docopt(__doc__)
|
|
||||||
main(ARGUMENTS)
|
|
||||||
29
configure
vendored
29
configure
vendored
|
|
@ -290,6 +290,9 @@ EOF
|
||||||
# Special commands for Travis CI
|
# Special commands for Travis CI
|
||||||
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
||||||
rm --force ${QP_ROOT}/bin/opam
|
rm --force ${QP_ROOT}/bin/opam
|
||||||
|
if [[ -n ${NO_CACHE} ]] ; then
|
||||||
|
rm -rf ${HOME}/.opam
|
||||||
|
fi
|
||||||
export OPAMROOT=${HOME}/.opam
|
export OPAMROOT=${HOME}/.opam
|
||||||
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
|
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
|
||||||
${QP_ROOT}/bin
|
${QP_ROOT}/bin
|
||||||
|
|
@ -310,21 +313,21 @@ EOF
|
||||||
else
|
else
|
||||||
# Conventional commands
|
# Conventional commands
|
||||||
execute << EOF
|
execute << EOF
|
||||||
chmod +x "\${QP_ROOT}"/external/opam_installer.sh
|
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
||||||
"\${QP_ROOT}"/external/opam_installer.sh --no-backup
|
"${QP_ROOT}"/external/opam_installer.sh --no-backup
|
||||||
EOF
|
EOF
|
||||||
execute << EOF
|
execute << EOF
|
||||||
rm --force \${QP_ROOT}/bin/opam
|
rm --force ${QP_ROOT}/bin/opam
|
||||||
export OPAMROOT=\${OPAMROOT:-\${QP_ROOT}/external/opam}
|
export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
|
||||||
echo \${QP_ROOT}/bin \
|
echo ${QP_ROOT}/bin \
|
||||||
| sh \${QP_ROOT}/external/opam_installer.sh
|
| sh ${QP_ROOT}/external/opam_installer.sh
|
||||||
EOF
|
EOF
|
||||||
rm ${QP_ROOT}/external/opam_installer.sh
|
rm ${QP_ROOT}/external/opam_installer.sh
|
||||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||||
# opam switch create ocaml-base-compiler.4.07.1 || exit 1
|
# opam switch create ocaml-base-compiler.4.07.1 || exit 1
|
||||||
|
|
||||||
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
||||||
eval $(opam env)
|
eval $(opam env)
|
||||||
EOF
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
opam install -y \${OCAML_PACKAGES} || exit 1
|
opam install -y \${OCAML_PACKAGES} || exit 1
|
||||||
EOF
|
EOF
|
||||||
|
|
@ -423,18 +426,18 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
|
||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
BWRAP=$(find_exe bwrap)
|
|
||||||
if [[ ${BWRAP} = $(not_found) ]] ; then
|
|
||||||
error "Bubblewrap (bwrap) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
LIBCAP=$(find_lib -lcap)
|
LIBCAP=$(find_lib -lcap)
|
||||||
if [[ ${LIBCAP} = $(not_found) ]] ; then
|
if [[ ${LIBCAP} = $(not_found) ]] ; then
|
||||||
error "Libcap (libcap) is not installed."
|
error "Libcap (libcap) is not installed."
|
||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
BWRAP=$(find_exe bwrap)
|
||||||
|
if [[ ${BWRAP} = $(not_found) ]] ; then
|
||||||
|
error "Bubblewrap (bwrap) is not installed."
|
||||||
|
fail
|
||||||
|
fi
|
||||||
|
|
||||||
OPAM=$(find_exe opam)
|
OPAM=$(find_exe opam)
|
||||||
if [[ ${OPAM} = $(not_found) ]] ; then
|
if [[ ${OPAM} = $(not_found) ]] ; then
|
||||||
error "OPAM (ocaml) package manager is not installed."
|
error "OPAM (ocaml) package manager is not installed."
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
|
|
@ -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
|
||||||
|
|
|
||||||
BIN
data/qp2.png
BIN
data/qp2.png
Binary file not shown.
|
Before Width: | Height: | Size: 5.9 MiB After Width: | Height: | Size: 351 KiB |
BIN
data/qp2_hd.png
Normal file
BIN
data/qp2_hd.png
Normal file
Binary file not shown.
|
After Width: | Height: | Size: 5.9 MiB |
|
|
@ -1,6 +1,16 @@
|
||||||
%%% ARXIV TO BE UPDATED %%%
|
%%% ARXIV TO BE UPDATED %%%
|
||||||
|
@article{Hollett2019Aug,
|
||||||
|
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}},
|
||||||
|
journal = {arXiv},
|
||||||
|
year = {2019},
|
||||||
|
month = {Aug},
|
||||||
|
eprint = {1908.09914},
|
||||||
|
url = {https://arxiv.org/abs/1908.09914}
|
||||||
|
}
|
||||||
|
|
||||||
@article{Giner2019Jul,
|
@article{Giner2019Jul,
|
||||||
author = {Giner, Emmanuel and Scemama, Anthony and Toulouse, Julien and Loos, Pierre-Fran{\ifmmode\mbox{\c{c}}\else\c{c}\fi}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 = {arXiv},
|
||||||
year = {2019},
|
year = {2019},
|
||||||
|
|
@ -9,29 +19,66 @@
|
||||||
url = {https://arxiv.org/abs/1907.01245}
|
url = {https://arxiv.org/abs/1907.01245}
|
||||||
}
|
}
|
||||||
|
|
||||||
@article{Dash2019May,
|
|
||||||
author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
|
|
||||||
title = {{Excited states with selected CI-QMC: chemically accurate excitation energies and geometries}},
|
|
||||||
journal = {arXiv},
|
|
||||||
year = {2019},
|
|
||||||
month = {May},
|
|
||||||
eprint = {1905.06737},
|
|
||||||
url = {https://arxiv.org/abs/1905.06737}
|
|
||||||
}
|
|
||||||
|
|
||||||
@article{Burton2019May,
|
|
||||||
author = {Burton, Hugh G. A. and Thom, Alex J. W.},
|
|
||||||
title = {{A General Approach for Multireference Ground and Excited States using Non-Orthogonal Configuration Interaction}},
|
|
||||||
journal = {arXiv},
|
|
||||||
year = {2019},
|
|
||||||
month = {May},
|
|
||||||
eprint = {1905.02626},
|
|
||||||
url = {https://arxiv.org/abs/1905.02626}
|
|
||||||
}
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
%%%% PUBLISHED PAPERS
|
%%%% PUBLISHED PAPERS
|
||||||
|
@article{Burton2019Sep,
|
||||||
|
author = {Burton, Hugh G. A. and Thom, Alex J. W.},
|
||||||
|
title = {{General Approach for Multireference Ground and Excited States Using Nonorthogonal Configuration Interaction}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {15},
|
||||||
|
number = {9},
|
||||||
|
pages = {4851--4861},
|
||||||
|
year = {2019},
|
||||||
|
month = {Sep},
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.9b00441}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Dash_2019,
|
||||||
|
author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
|
||||||
|
title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
|
||||||
|
journal = {J. Chem. Theory Comput.},
|
||||||
|
volume = {15},
|
||||||
|
number = {9},
|
||||||
|
pages = {4896--4906},
|
||||||
|
year = {2019},
|
||||||
|
month = {Sep},
|
||||||
|
issn = {1549-9618},
|
||||||
|
publisher = {American Chemical Society},
|
||||||
|
doi = {10.1021/acs.jctc.9b00476}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Ferte_2019,
|
||||||
|
doi = {10.1063/1.5082638},
|
||||||
|
url = {https://doi.org/10.1063%2F1.5082638},
|
||||||
|
year = 2019,
|
||||||
|
month = {feb},
|
||||||
|
publisher = {{AIP} Publishing},
|
||||||
|
volume = {150},
|
||||||
|
number = {8},
|
||||||
|
pages = {084103},
|
||||||
|
author = {Anthony Fert{\'{e}} and Emmanuel Giner and Julien Toulouse},
|
||||||
|
title = {Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density},
|
||||||
|
journal = {The Journal of Chemical Physics}
|
||||||
|
}
|
||||||
|
|
||||||
|
@article{Caffarel_2019,
|
||||||
|
doi = {10.1063/1.5114703},
|
||||||
|
url = {https://doi.org/10.1063%2F1.5114703},
|
||||||
|
year = 2019,
|
||||||
|
month = {aug},
|
||||||
|
publisher = {{AIP} Publishing},
|
||||||
|
volume = {151},
|
||||||
|
number = {6},
|
||||||
|
pages = {064101},
|
||||||
|
author = {Michel Caffarel},
|
||||||
|
title = {Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals},
|
||||||
|
journal = {The Journal of Chemical Physics}
|
||||||
|
}
|
||||||
|
|
||||||
@article{Loos_2019,
|
@article{Loos_2019,
|
||||||
doi = {10.1021/acs.jpclett.9b01176},
|
doi = {10.1021/acs.jpclett.9b01176},
|
||||||
url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},
|
url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},
|
||||||
|
|
|
||||||
89
docs/source/users_guide/qp_tunnel.rst
Normal file
89
docs/source/users_guide/qp_tunnel.rst
Normal file
|
|
@ -0,0 +1,89 @@
|
||||||
|
.. _qp_tunnel:
|
||||||
|
|
||||||
|
=========
|
||||||
|
qp_tunnel
|
||||||
|
=========
|
||||||
|
|
||||||
|
.. TODO
|
||||||
|
|
||||||
|
.. program:: qp_tunnel
|
||||||
|
|
||||||
|
Establishes a tunnel to allow communications between machines within
|
||||||
|
different networks, for example multiple MPI slave jobs running on
|
||||||
|
different clusters.
|
||||||
|
|
||||||
|
|
||||||
|
Usage
|
||||||
|
-----
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
qp_tunnel [-g] (ADDRESS|EZFIO_DIR)
|
||||||
|
|
||||||
|
``EZFIO_DIR`` is the name of the |EZFIO| directory containing the data,
|
||||||
|
and ``ADDRESS`` is the address of another tunnel.
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: -h, --help
|
||||||
|
|
||||||
|
Displays the help message
|
||||||
|
|
||||||
|
|
||||||
|
.. option:: -g, --get-input
|
||||||
|
|
||||||
|
Download the EZFIO directory from the remote instance of qp_tunnel.
|
||||||
|
|
||||||
|
|
||||||
|
Example
|
||||||
|
-------
|
||||||
|
|
||||||
|
.. code:: text
|
||||||
|
|
||||||
|
+-------------------+ +------------------+
|
||||||
|
| | | |
|
||||||
|
| N1_1 N1_2 N1_3 | | N2_1 N2_2 N2_3 |
|
||||||
|
| | | | | | | | | |
|
||||||
|
| +----+----+ | | +----+----+ |
|
||||||
|
| | | | | |
|
||||||
|
| C1 F1 | | F2 C2 |
|
||||||
|
| +---------=----=--------+ |
|
||||||
|
| | | |
|
||||||
|
+-------------------+ +------------------+
|
||||||
|
|
||||||
|
|
||||||
|
Imagine you have two clusters, C1 and C2. Each cluster is accessible via SSH
|
||||||
|
on a front-end named respectively F1 and F2. Groups of nodes N1 and N2 have
|
||||||
|
been reserved by the batch scheduling system on both clusters.
|
||||||
|
Each node in N1 is on the same network as the other nodes of N1, but they
|
||||||
|
can't access the network on which the nodes of N2 are.
|
||||||
|
|
||||||
|
1) Start a parallel simulation on the cluster C1, running on nodes N1.
|
||||||
|
We assume that there is a shared file system, such that F1 can access
|
||||||
|
the EZFIO directory. We also assume that F1 can communicate with the
|
||||||
|
nodes of N1.
|
||||||
|
|
||||||
|
2) Run a tunnel on the front-end F1 and keep it running:
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
me@f1 $ qp_tunnel my_directory.ezfio
|
||||||
|
Connect to:
|
||||||
|
tcp://31.122.230.47:42379
|
||||||
|
Ready
|
||||||
|
|
||||||
|
3) On the front-end F2, run another instance connecting to the other one,
|
||||||
|
which will fetch the |EZFIO| directory:
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
me@f2 $ qp_tunnel --get-input tcp://31.122.230.47:42379
|
||||||
|
Connect to:
|
||||||
|
tcp://31.122.209.139:42379
|
||||||
|
Communication [ OK ]
|
||||||
|
Getting input... my_directory.ezfio ...done
|
||||||
|
Ready
|
||||||
|
|
||||||
|
4) Keep the tunnel running, and you can now run a slave simulation within the
|
||||||
|
nodes N2.
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -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:
|
||||||
|
|
|
||||||
139
man/qp_tunnel.1
Normal file
139
man/qp_tunnel.1
Normal file
|
|
@ -0,0 +1,139 @@
|
||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "QP_TUNNEL" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
qp_tunnel \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.sp
|
||||||
|
Establishes a tunnel to allow communications between machines within
|
||||||
|
different networks, for example multiple MPI slave jobs running on
|
||||||
|
different clusters.
|
||||||
|
.SH USAGE
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
qp_tunnel [\-g] (ADDRESS|EZFIO_DIR)
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
\fBEZFIO_DIR\fP is the name of the \fI\%EZFIO\fP directory containing the data,
|
||||||
|
and \fBADDRESS\fP is the address of another tunnel.
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B \-h, \-\-help
|
||||||
|
Displays the help message
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.TP
|
||||||
|
.B \-g, \-\-get\-input
|
||||||
|
Download the EZFIO directory from the remote instance of qp_tunnel.
|
||||||
|
.UNINDENT
|
||||||
|
.SH EXAMPLE
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
+\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+ +\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+
|
||||||
|
| | | |
|
||||||
|
| N1_1 N1_2 N1_3 | | N2_1 N2_2 N2_3 |
|
||||||
|
| | | | | | | | | |
|
||||||
|
| +\-\-\-\-+\-\-\-\-+ | | +\-\-\-\-+\-\-\-\-+ |
|
||||||
|
| | | | | |
|
||||||
|
| C1 F1 | | F2 C2 |
|
||||||
|
| +\-\-\-\-\-\-\-\-\-=\-\-\-\-=\-\-\-\-\-\-\-\-+ |
|
||||||
|
| | | |
|
||||||
|
+\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+ +\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-\-+
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.sp
|
||||||
|
Imagine you have two clusters, C1 and C2. Each cluster is accessible via SSH
|
||||||
|
on a front\-end named respectively F1 and F2. Groups of nodes N1 and N2 have
|
||||||
|
been reserved by the batch scheduling system on both clusters.
|
||||||
|
Each node in N1 is on the same network as the other nodes of N1, but they
|
||||||
|
can’t access the network on which the nodes of N2 are.
|
||||||
|
.INDENT 0.0
|
||||||
|
.IP 1. 3
|
||||||
|
Start a parallel simulation on the cluster C1, running on nodes N1.
|
||||||
|
We assume that there is a shared file system, such that F1 can access
|
||||||
|
the EZFIO directory. We also assume that F1 can communicate with the
|
||||||
|
nodes of N1.
|
||||||
|
.IP 2. 3
|
||||||
|
Run a tunnel on the front\-end F1 and keep it running:
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
me@f1 $ qp_tunnel my_directory.ezfio
|
||||||
|
Connect to:
|
||||||
|
tcp://31.122.230.47:42379
|
||||||
|
Ready
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.IP 3. 3
|
||||||
|
On the front\-end F2, run another instance connecting to the other one,
|
||||||
|
which will fetch the \fI\%EZFIO\fP directory:
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
.sp
|
||||||
|
.nf
|
||||||
|
.ft C
|
||||||
|
me@f2 $ qp_tunnel \-\-get\-input tcp://31.122.230.47:42379
|
||||||
|
Connect to:
|
||||||
|
tcp://31.122.209.139:42379
|
||||||
|
Communication [ OK ]
|
||||||
|
Getting input... my_directory.ezfio ...done
|
||||||
|
Ready
|
||||||
|
.ft P
|
||||||
|
.fi
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 0.0
|
||||||
|
.IP 4. 3
|
||||||
|
Keep the tunnel running, and you can now run a slave simulation within the
|
||||||
|
nodes N2.
|
||||||
|
.UNINDENT
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2019, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
||||||
|
|
@ -34,7 +34,7 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
.INDENT 3.5
|
.INDENT 3.5
|
||||||
Rotates molecular orbitals i and j by combining them as
|
Rotates molecular orbitals i and j by combining them as
|
||||||
$1/sqrt{2} ( phi_i + phi_j )$ and
|
$1/sqrt{2} ( phi_i + phi_j )$ and
|
||||||
$1/sqrt{2} ( phi_i \- phi_j )$.
|
$1/sqrt{2} ( phi_i - phi_j )$.
|
||||||
.sp
|
.sp
|
||||||
Needs:
|
Needs:
|
||||||
.INDENT 0.0
|
.INDENT 0.0
|
||||||
|
|
|
||||||
55
man/test.1
Normal file
55
man/test.1
Normal file
|
|
@ -0,0 +1,55 @@
|
||||||
|
.\" Man page generated from reStructuredText.
|
||||||
|
.
|
||||||
|
.TH "TEST" "1" "Jun 15, 2019" "2.0" "Quantum Package"
|
||||||
|
.SH NAME
|
||||||
|
test \- | Quantum Package >
|
||||||
|
.
|
||||||
|
.nr rst2man-indent-level 0
|
||||||
|
.
|
||||||
|
.de1 rstReportMargin
|
||||||
|
\\$1 \\n[an-margin]
|
||||||
|
level \\n[rst2man-indent-level]
|
||||||
|
level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
-
|
||||||
|
\\n[rst2man-indent0]
|
||||||
|
\\n[rst2man-indent1]
|
||||||
|
\\n[rst2man-indent2]
|
||||||
|
..
|
||||||
|
.de1 INDENT
|
||||||
|
.\" .rstReportMargin pre:
|
||||||
|
. RS \\$1
|
||||||
|
. nr rst2man-indent\\n[rst2man-indent-level] \\n[an-margin]
|
||||||
|
. nr rst2man-indent-level +1
|
||||||
|
.\" .rstReportMargin post:
|
||||||
|
..
|
||||||
|
.de UNINDENT
|
||||||
|
. RE
|
||||||
|
.\" indent \\n[an-margin]
|
||||||
|
.\" old: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.nr rst2man-indent-level -1
|
||||||
|
.\" new: \\n[rst2man-indent\\n[rst2man-indent-level]]
|
||||||
|
.in \\n[rst2man-indent\\n[rst2man-indent-level]]u
|
||||||
|
..
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 3.5
|
||||||
|
Calls:
|
||||||
|
.INDENT 0.0
|
||||||
|
.INDENT 2.0
|
||||||
|
.IP \(bu 2
|
||||||
|
\fBtwo_e_integrals_index()\fP
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 2.0
|
||||||
|
.IP \(bu 2
|
||||||
|
\fBtwo_e_integrals_index_reverse()\fP
|
||||||
|
.UNINDENT
|
||||||
|
.INDENT 2.0
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.UNINDENT
|
||||||
|
.SH AUTHOR
|
||||||
|
A. Scemama, E. Giner
|
||||||
|
.SH COPYRIGHT
|
||||||
|
2019, A. Scemama, E. Giner
|
||||||
|
.\" Generated by docutils manpage writer.
|
||||||
|
.
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
PKG core ZMQ cryptokit
|
PKG core zmq cryptokit
|
||||||
B _build/
|
B _build/
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
214
ocaml/Bitlist.ml
214
ocaml/Bitlist.ml
|
|
@ -7,82 +7,61 @@ Type for bits strings
|
||||||
list of Bits
|
list of Bits
|
||||||
*)
|
*)
|
||||||
|
|
||||||
type t = Bit.t list
|
type t = int64 array
|
||||||
|
|
||||||
|
|
||||||
|
let n_int = Array.length
|
||||||
|
|
||||||
|
(* Create a zero bit list *)
|
||||||
|
let zero n_int =
|
||||||
|
Array.make (N_int_number.to_int n_int) 0L
|
||||||
|
|
||||||
(* String representation *)
|
(* String representation *)
|
||||||
let to_string b =
|
let to_string b =
|
||||||
let rec do_work accu = function
|
let int64_to_string x =
|
||||||
| [] -> accu
|
String.init 64 (fun i ->
|
||||||
| head :: tail ->
|
if Int64.logand x @@ Int64.shift_left 1L i <> 0L then
|
||||||
let new_accu = (Bit.to_string head) ^ accu
|
'+'
|
||||||
in do_work new_accu tail
|
else
|
||||||
|
'-')
|
||||||
in
|
in
|
||||||
do_work "" b
|
Array.map int64_to_string b
|
||||||
|
|> Array.to_list
|
||||||
|
|> String.concat ""
|
||||||
|
|
||||||
|
|
||||||
let of_string ?(zero='0') ?(one='1') s =
|
let of_string ?(zero='0') ?(one='1') s =
|
||||||
List.init (String.length s) (String.get s)
|
let n_int = ( (String.length s - 1) lsr 6 ) + 1 in
|
||||||
|> List.rev_map ( fun c ->
|
let result = Array.make n_int 0L in
|
||||||
if (c = zero) then Bit.Zero
|
String.iteri (fun i c ->
|
||||||
else if (c = one) then Bit.One
|
if c = one then
|
||||||
else (failwith ("Error in bitstring ") ) )
|
begin
|
||||||
|
let iint = i lsr 6 in (* i / 64 *)
|
||||||
|
let k = i - (iint lsl 6) in
|
||||||
|
result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
|
||||||
|
end) s;
|
||||||
|
result
|
||||||
|
|
||||||
let of_string_mp s =
|
let of_string_mp = of_string ~zero:'-' ~one:'+'
|
||||||
List.init (String.length s) (String.get s)
|
|
||||||
|> List.rev_map (function
|
|
||||||
| '-' -> Bit.Zero
|
|
||||||
| '+' -> Bit.One
|
|
||||||
| _ -> failwith ("Error in bitstring ") )
|
|
||||||
|
|
||||||
|
|
||||||
(* Create a bit list from an int64 *)
|
(* Create a bit list from an int64 *)
|
||||||
let of_int64 i =
|
let of_int64 i = [| i |]
|
||||||
|
|
||||||
let rec do_work accu = function
|
|
||||||
| 0L -> Bit.Zero :: accu |> List.rev
|
|
||||||
| 1L -> Bit.One :: accu |> List.rev
|
|
||||||
| i ->
|
|
||||||
let b =
|
|
||||||
match (Int64.logand i 1L ) with
|
|
||||||
| 0L -> Bit.Zero
|
|
||||||
| 1L -> Bit.One
|
|
||||||
| _ -> raise (Failure "i land 1 not in (0,1)")
|
|
||||||
in
|
|
||||||
do_work (b :: accu) (Int64.shift_right_logical i 1)
|
|
||||||
in
|
|
||||||
|
|
||||||
let adjust_length result =
|
|
||||||
let rec do_work accu = function
|
|
||||||
| 64 -> List.rev accu
|
|
||||||
| i when i>64 -> raise (Failure "Error in of_int64 > 64")
|
|
||||||
| i when i<0 -> raise (Failure "Error in of_int64 < 0")
|
|
||||||
| i -> do_work (Bit.Zero :: accu) (i+1)
|
|
||||||
in
|
|
||||||
do_work (List.rev result) (List.length result)
|
|
||||||
in
|
|
||||||
adjust_length (do_work [] i)
|
|
||||||
|
|
||||||
|
|
||||||
(* Create an int64 from a bit list *)
|
(* Create an int64 from a bit list *)
|
||||||
let to_int64 l =
|
let to_int64 = function
|
||||||
assert ( (List.length l) <= 64) ;
|
| [| i |] -> i
|
||||||
let rec do_work accu = function
|
| _ -> failwith "N_int > 1"
|
||||||
| [] -> accu
|
|
||||||
| Bit.Zero::tail -> do_work Int64.(shift_left accu 1) tail
|
|
||||||
| Bit.One::tail -> do_work Int64.(logor one (shift_left accu 1)) tail
|
|
||||||
in do_work Int64.zero (List.rev l)
|
|
||||||
|
|
||||||
|
|
||||||
(* Create a bit list from a list of int64 *)
|
|
||||||
let of_int64_list l =
|
|
||||||
List.map of_int64 l
|
|
||||||
|> List.concat
|
|
||||||
|
|
||||||
(* Create a bit list from an array of int64 *)
|
(* Create a bit list from an array of int64 *)
|
||||||
let of_int64_array l =
|
external of_int64_array : int64 array -> t = "%identity"
|
||||||
Array.map of_int64 l
|
external to_int64_array : t -> int64 array = "%identity"
|
||||||
|> Array.to_list
|
|
||||||
|> List.concat
|
|
||||||
|
(* Create a bit list from a list of int64 *)
|
||||||
|
let of_int64_list l =
|
||||||
|
Array.of_list l |> of_int64_array
|
||||||
|
|
||||||
|
|
||||||
(* Compute n_int *)
|
(* Compute n_int *)
|
||||||
|
|
@ -91,101 +70,64 @@ let n_int_of_mo_num mo_num =
|
||||||
N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 )
|
N_int_number.of_int ( (mo_num-1)/bit_kind_size + 1 )
|
||||||
|
|
||||||
|
|
||||||
(* Create a zero bit list *)
|
|
||||||
let zero n_int =
|
|
||||||
let n_int = N_int_number.to_int n_int in
|
|
||||||
let a = Array.init n_int (fun i-> 0L) in
|
|
||||||
of_int64_list ( Array.to_list a )
|
|
||||||
|
|
||||||
|
|
||||||
(* Create an int64 list from a bit list *)
|
(* Create an int64 list from a bit list *)
|
||||||
let to_int64_list l =
|
let to_int64_list l =
|
||||||
let rec do_work accu buf counter = function
|
to_int64_array l |> Array.to_list
|
||||||
| [] ->
|
|
||||||
begin
|
|
||||||
match buf with
|
|
||||||
| [] -> accu
|
|
||||||
| _ -> (List.rev buf)::accu
|
|
||||||
end
|
|
||||||
| i::tail ->
|
|
||||||
if (counter < 64) then
|
|
||||||
do_work accu (i::buf) (counter+1) tail
|
|
||||||
else
|
|
||||||
do_work ( (List.rev (i::buf))::accu) [] 1 tail
|
|
||||||
in
|
|
||||||
let l = do_work [] [] 1 l
|
|
||||||
in
|
|
||||||
List.rev_map to_int64 l
|
|
||||||
|
|
||||||
(* Create an array of int64 from a bit list *)
|
|
||||||
let to_int64_array l =
|
|
||||||
to_int64_list l
|
|
||||||
|> Array.of_list
|
|
||||||
|
|
||||||
(* Create a bit list from a list of MO indices *)
|
(* Create a bit list from a list of MO indices *)
|
||||||
let of_mo_number_list n_int l =
|
let of_mo_number_list n_int l =
|
||||||
let n_int = N_int_number.to_int n_int in
|
let result = zero n_int in
|
||||||
let length = n_int*64 in
|
List.iter (fun j ->
|
||||||
let a = Array.make length (Bit.Zero) in
|
let i = (MO_number.to_int j) - 1 in
|
||||||
List.iter (fun i-> a.((MO_number.to_int i)-1) <- Bit.One) l;
|
let iint = i lsr 6 in (* i / 64 *)
|
||||||
Array.to_list a
|
let k = i - (iint lsl 6) in
|
||||||
|
result.(iint) <- Int64.logor result.(iint) @@ Int64.shift_left 1L k;
|
||||||
|
) l;
|
||||||
|
result
|
||||||
|
|
||||||
|
|
||||||
let to_mo_number_list l =
|
let to_mo_number_list l =
|
||||||
let a = Array.of_list l in
|
let rec aux_one x shift accu = function
|
||||||
let mo_num = MO_number.get_max () in
|
| -1 -> accu
|
||||||
let rec do_work accu = function
|
| i -> if Int64.logand x (Int64.shift_left 1L i) <> 0L then
|
||||||
| 0 -> accu
|
aux_one x shift ( (i+shift) ::accu) (i-1)
|
||||||
| i ->
|
else
|
||||||
begin
|
aux_one x shift accu (i-1)
|
||||||
let new_accu =
|
|
||||||
match a.(i-1) with
|
|
||||||
| Bit.One -> (MO_number.of_int ~max:mo_num i)::accu
|
|
||||||
| Bit.Zero -> accu
|
|
||||||
in
|
|
||||||
do_work new_accu (i-1)
|
|
||||||
end
|
|
||||||
in
|
in
|
||||||
do_work [] (List.length l)
|
Array.mapi (fun i x ->
|
||||||
|
let shift = (i lsr 6) lsl 6 + 1 in
|
||||||
|
aux_one x shift [] 63
|
||||||
|
) l
|
||||||
|
|> Array.to_list
|
||||||
|
|> List.concat
|
||||||
|
|> List.map MO_number.of_int
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
(* logical operations on bit_list *)
|
(* logical operations on bit_list *)
|
||||||
let logical_operator2 op a b =
|
let and_operator a b = Array.map2 Int64.logand a b
|
||||||
let rec do_work_binary result a b =
|
let xor_operator a b = Array.map2 Int64.logxor a b
|
||||||
match a, b with
|
let or_operator a b = Array.map2 Int64.logor a b
|
||||||
| [], [] -> result
|
let not_operator b = Array.map Int64.lognot b
|
||||||
| [], _ | _ , [] -> raise (Failure "Lists should have same length")
|
|
||||||
| (ha::ta), (hb::tb) ->
|
|
||||||
let newbit = op ha hb
|
|
||||||
in do_work_binary (newbit::result) ta tb
|
let pop_sign =
|
||||||
|
let mask =
|
||||||
|
(Int64.pred (Int64.shift_left 1L 63))
|
||||||
in
|
in
|
||||||
List.rev (do_work_binary [] a b)
|
fun x -> Int64.logand mask x
|
||||||
|
|
||||||
|
|
||||||
let logical_operator1 op b =
|
|
||||||
let rec do_work_unary result b =
|
|
||||||
match b with
|
|
||||||
| [] -> result
|
|
||||||
| (hb::tb) ->
|
|
||||||
let newbit = op hb
|
|
||||||
in do_work_unary (newbit::result) tb
|
|
||||||
in
|
|
||||||
List.rev (do_work_unary [] b)
|
|
||||||
|
|
||||||
|
|
||||||
let and_operator a b = logical_operator2 Bit.and_operator a b
|
|
||||||
let xor_operator a b = logical_operator2 Bit.xor_operator a b
|
|
||||||
let or_operator a b = logical_operator2 Bit.or_operator a b
|
|
||||||
let not_operator b = logical_operator1 Bit.not_operator b
|
|
||||||
|
|
||||||
|
|
||||||
let popcnt b =
|
let popcnt b =
|
||||||
List.fold_left (fun accu -> function
|
Array.fold_left (fun accu x ->
|
||||||
| Bit.One -> accu+1
|
if x >= 0L then
|
||||||
| Bit.Zero -> accu
|
accu + (Z.popcount @@ Z.of_int64 x)
|
||||||
) 0 b
|
else
|
||||||
|
accu + 1 + (Z.popcount @@ Z.of_int64 (pop_sign x))
|
||||||
|
) 0 b
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
type t = Bit.t list
|
type t
|
||||||
|
|
||||||
(** The zero bit list *)
|
(** The zero bit list *)
|
||||||
val zero : Qptypes.N_int_number.t -> t
|
val zero : Qptypes.N_int_number.t -> t
|
||||||
|
|
|
||||||
|
|
@ -3,7 +3,8 @@ open Sexplib.Std
|
||||||
|
|
||||||
type t = int64 array [@@deriving sexp]
|
type t = int64 array [@@deriving sexp]
|
||||||
|
|
||||||
let to_int64_array (x:t) = (x:int64 array)
|
external to_int64_array : t -> int64 array = "%identity"
|
||||||
|
external of_int64_array_no_check : int64 array -> t = "%identity"
|
||||||
|
|
||||||
|
|
||||||
let to_alpha_beta x =
|
let to_alpha_beta x =
|
||||||
|
|
@ -24,19 +25,6 @@ let to_bitlist_couple x =
|
||||||
in (xa,xb)
|
in (xa,xb)
|
||||||
|
|
||||||
|
|
||||||
let bitlist_to_string ~mo_num x =
|
|
||||||
let len =
|
|
||||||
MO_number.to_int mo_num
|
|
||||||
in
|
|
||||||
let s =
|
|
||||||
List.map (function
|
|
||||||
| Bit.Zero -> "-"
|
|
||||||
| Bit.One -> "+"
|
|
||||||
) x
|
|
||||||
|> String.concat ""
|
|
||||||
in
|
|
||||||
String.sub s 0 len
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
let of_int64_array ~n_int ~alpha ~beta x =
|
let of_int64_array ~n_int ~alpha ~beta x =
|
||||||
|
|
@ -47,38 +35,29 @@ let of_int64_array ~n_int ~alpha ~beta x =
|
||||||
in
|
in
|
||||||
if ( (Bitlist.popcnt a) <> alpha) then
|
if ( (Bitlist.popcnt a) <> alpha) then
|
||||||
begin
|
begin
|
||||||
let mo_num = MO_number.get_max () in
|
|
||||||
let mo_num = MO_number.of_int mo_num ~max:mo_num in
|
|
||||||
failwith (Printf.sprintf "Expected %d electrons in alpha determinant
|
failwith (Printf.sprintf "Expected %d electrons in alpha determinant
|
||||||
%s" alpha (bitlist_to_string ~mo_num:mo_num a) )
|
%s" alpha (Bitlist.to_string a) )
|
||||||
end;
|
end;
|
||||||
if ( (Bitlist.popcnt b) <> beta ) then
|
if ( (Bitlist.popcnt b) <> beta ) then
|
||||||
begin
|
begin
|
||||||
let mo_num = MO_number.get_max () in
|
|
||||||
let mo_num = MO_number.of_int mo_num ~max:mo_num in
|
|
||||||
failwith (Printf.sprintf "Expected %d electrons in beta determinant
|
failwith (Printf.sprintf "Expected %d electrons in beta determinant
|
||||||
%s" beta (bitlist_to_string ~mo_num:mo_num b) )
|
%s" beta (Bitlist.to_string b) )
|
||||||
end;
|
end;
|
||||||
x
|
x
|
||||||
|
|
||||||
let of_int64_array_no_check x = x
|
|
||||||
|
|
||||||
let of_bitlist_couple ?n_int ~alpha ~beta (xa,xb) =
|
let of_bitlist_couple ~n_int ~alpha ~beta (xa,xb) =
|
||||||
let ba, bb =
|
let ba, bb =
|
||||||
Bitlist.to_int64_array xa ,
|
Bitlist.to_int64_array xa ,
|
||||||
Bitlist.to_int64_array xb
|
Bitlist.to_int64_array xb
|
||||||
and n_int =
|
|
||||||
match n_int with
|
|
||||||
| Some x -> x
|
|
||||||
| None -> Bitlist.n_int_of_mo_num (List.length xa)
|
|
||||||
in
|
in
|
||||||
of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
|
of_int64_array ~n_int ~alpha ~beta (Array.concat [ba;bb])
|
||||||
|
|
||||||
|
|
||||||
let to_string ~mo_num x =
|
let to_string ~mo_num x =
|
||||||
let (xa,xb) = to_bitlist_couple x in
|
let (xa,xb) = to_bitlist_couple x in
|
||||||
[ " " ; bitlist_to_string ~mo_num xa ; "\n" ;
|
[ " " ; Bitlist.to_string xa ; "\n" ;
|
||||||
" " ; bitlist_to_string ~mo_num xb ]
|
" " ; Bitlist.to_string xb ]
|
||||||
|> String.concat ""
|
|> String.concat ""
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -24,7 +24,7 @@ val to_alpha_beta : t -> (int64 array)*(int64 array)
|
||||||
val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
|
val to_bitlist_couple : t -> Bitlist.t * Bitlist.t
|
||||||
|
|
||||||
(** Create from a bit list *)
|
(** Create from a bit list *)
|
||||||
val of_bitlist_couple : ?n_int:Qptypes.N_int_number.t ->
|
val of_bitlist_couple : n_int:Qptypes.N_int_number.t ->
|
||||||
alpha:Qptypes.Elec_alpha_number.t ->
|
alpha:Qptypes.Elec_alpha_number.t ->
|
||||||
beta:Qptypes.Elec_beta_number.t ->
|
beta:Qptypes.Elec_beta_number.t ->
|
||||||
Bitlist.t * Bitlist.t -> t
|
Bitlist.t * Bitlist.t -> t
|
||||||
|
|
|
||||||
|
|
@ -7,14 +7,14 @@ module Determinants_by_hand : sig
|
||||||
{ n_int : N_int_number.t;
|
{ n_int : N_int_number.t;
|
||||||
bit_kind : Bit_kind.t;
|
bit_kind : Bit_kind.t;
|
||||||
n_det : Det_number.t;
|
n_det : Det_number.t;
|
||||||
|
n_det_qp_edit : Det_number.t;
|
||||||
n_states : States_number.t;
|
n_states : States_number.t;
|
||||||
expected_s2 : Positive_float.t;
|
expected_s2 : Positive_float.t;
|
||||||
psi_coef : Det_coef.t array;
|
psi_coef : Det_coef.t array;
|
||||||
psi_det : Determinant.t array;
|
psi_det : Determinant.t array;
|
||||||
state_average_weight : Positive_float.t array;
|
state_average_weight : Positive_float.t array;
|
||||||
} [@@deriving sexp]
|
} [@@deriving sexp]
|
||||||
val read : unit -> t
|
val read : ?full:bool -> unit -> t option
|
||||||
val read_maybe : unit -> t option
|
|
||||||
val write : t -> unit
|
val write : 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
|
||||||
|
|
@ -28,6 +28,7 @@ end = struct
|
||||||
{ n_int : N_int_number.t;
|
{ n_int : N_int_number.t;
|
||||||
bit_kind : Bit_kind.t;
|
bit_kind : Bit_kind.t;
|
||||||
n_det : Det_number.t;
|
n_det : Det_number.t;
|
||||||
|
n_det_qp_edit : Det_number.t;
|
||||||
n_states : States_number.t;
|
n_states : States_number.t;
|
||||||
expected_s2 : Positive_float.t;
|
expected_s2 : Positive_float.t;
|
||||||
psi_coef : Det_coef.t array;
|
psi_coef : Det_coef.t array;
|
||||||
|
|
@ -38,8 +39,6 @@ end = struct
|
||||||
|
|
||||||
let get_default = Qpackage.get_ezfio_default "determinants";;
|
let get_default = Qpackage.get_ezfio_default "determinants";;
|
||||||
|
|
||||||
let n_det_read_max = 10_000 ;;
|
|
||||||
|
|
||||||
let read_n_int () =
|
let read_n_int () =
|
||||||
if not (Ezfio.has_determinants_n_int()) then
|
if not (Ezfio.has_determinants_n_int()) then
|
||||||
Ezfio.get_mo_basis_mo_num ()
|
Ezfio.get_mo_basis_mo_num ()
|
||||||
|
|
@ -80,11 +79,27 @@ end = struct
|
||||||
|> Det_number.of_int
|
|> Det_number.of_int
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
let read_n_det_qp_edit () =
|
||||||
|
if not (Ezfio.has_determinants_n_det_qp_edit ()) then
|
||||||
|
begin
|
||||||
|
let n_det = read_n_det () |> Det_number.to_int in
|
||||||
|
Ezfio.set_determinants_n_det_qp_edit n_det
|
||||||
|
end;
|
||||||
|
Ezfio.get_determinants_n_det_qp_edit ()
|
||||||
|
|> Det_number.of_int
|
||||||
|
;;
|
||||||
|
|
||||||
let write_n_det n =
|
let write_n_det n =
|
||||||
Det_number.to_int n
|
Det_number.to_int n
|
||||||
|> Ezfio.set_determinants_n_det
|
|> Ezfio.set_determinants_n_det
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
let write_n_det_qp_edit n =
|
||||||
|
let n_det = read_n_det () |> Det_number.to_int in
|
||||||
|
min n_det (Det_number.to_int n)
|
||||||
|
|> Ezfio.set_determinants_n_det_qp_edit
|
||||||
|
;;
|
||||||
|
|
||||||
let read_n_states () =
|
let read_n_states () =
|
||||||
if not (Ezfio.has_determinants_n_states ()) then
|
if not (Ezfio.has_determinants_n_states ()) then
|
||||||
Ezfio.set_determinants_n_states 1
|
Ezfio.set_determinants_n_states 1
|
||||||
|
|
@ -178,7 +193,7 @@ end = struct
|
||||||
|> Ezfio.set_determinants_expected_s2
|
|> Ezfio.set_determinants_expected_s2
|
||||||
;;
|
;;
|
||||||
|
|
||||||
let read_psi_coef () =
|
let read_psi_coef ~read_only () =
|
||||||
if not (Ezfio.has_determinants_psi_coef ()) then
|
if not (Ezfio.has_determinants_psi_coef ()) then
|
||||||
begin
|
begin
|
||||||
let n_states =
|
let n_states =
|
||||||
|
|
@ -189,24 +204,33 @@ end = struct
|
||||||
~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
|
~data:(List.init n_states (fun i -> if (i=0) then 1. else 0. ))
|
||||||
|> Ezfio.set_determinants_psi_coef
|
|> Ezfio.set_determinants_psi_coef
|
||||||
end;
|
end;
|
||||||
Ezfio.get_determinants_psi_coef ()
|
begin
|
||||||
|
if read_only then
|
||||||
|
Ezfio.get_determinants_psi_coef_qp_edit ()
|
||||||
|
else
|
||||||
|
Ezfio.get_determinants_psi_coef ()
|
||||||
|
end
|
||||||
|> Ezfio.flattened_ezfio
|
|> Ezfio.flattened_ezfio
|
||||||
|> Array.map Det_coef.of_float
|
|> Array.map Det_coef.of_float
|
||||||
;;
|
;;
|
||||||
|
|
||||||
let write_psi_coef ~n_det ~n_states c =
|
let write_psi_coef ~n_det ~n_states c =
|
||||||
let n_det = Det_number.to_int n_det
|
let n_det = Det_number.to_int n_det
|
||||||
and c = Array.to_list c
|
and c =
|
||||||
|> List.map Det_coef.to_float
|
Array.map Det_coef.to_float c
|
||||||
|
|> Array.to_list
|
||||||
and n_states =
|
and n_states =
|
||||||
States_number.to_int n_states
|
States_number.to_int n_states
|
||||||
in
|
in
|
||||||
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
|
let r =
|
||||||
|> Ezfio.set_determinants_psi_coef
|
Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c
|
||||||
|
in
|
||||||
|
Ezfio.set_determinants_psi_coef r;
|
||||||
|
Ezfio.set_determinants_psi_coef_qp_edit r
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
|
||||||
let read_psi_det () =
|
let read_psi_det ~read_only () =
|
||||||
let n_int = read_n_int ()
|
let n_int = read_n_int ()
|
||||||
and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
|
and n_alpha = Ezfio.get_electrons_elec_alpha_num ()
|
||||||
|> Elec_alpha_number.of_int
|
|> Elec_alpha_number.of_int
|
||||||
|
|
@ -232,19 +256,26 @@ end = struct
|
||||||
|> Ezfio.set_determinants_psi_det ;
|
|> Ezfio.set_determinants_psi_det ;
|
||||||
end ;
|
end ;
|
||||||
let n_int = N_int_number.to_int n_int in
|
let n_int = N_int_number.to_int n_int in
|
||||||
let psi_det_array = Ezfio.get_determinants_psi_det () in
|
let psi_det_array =
|
||||||
|
if read_only then
|
||||||
|
Ezfio.get_determinants_psi_det_qp_edit ()
|
||||||
|
else
|
||||||
|
Ezfio.get_determinants_psi_det ()
|
||||||
|
in
|
||||||
let dim = psi_det_array.Ezfio.dim
|
let dim = psi_det_array.Ezfio.dim
|
||||||
and data = Ezfio.flattened_ezfio psi_det_array
|
and data = Ezfio.flattened_ezfio psi_det_array
|
||||||
in
|
in
|
||||||
assert (n_int = dim.(0));
|
assert (n_int = dim.(0));
|
||||||
assert (dim.(1) = 2);
|
assert (dim.(1) = 2);
|
||||||
assert (dim.(2) = (Det_number.to_int (read_n_det ())));
|
if read_only then
|
||||||
List.init dim.(2) (fun i ->
|
assert (dim.(2) = (Det_number.to_int (read_n_det_qp_edit ())))
|
||||||
|
else
|
||||||
|
assert (dim.(2) = (Det_number.to_int (read_n_det ())));
|
||||||
|
Array.init dim.(2) (fun i ->
|
||||||
Array.sub data (2*n_int*i) (2*n_int) )
|
Array.sub data (2*n_int*i) (2*n_int) )
|
||||||
|> List.map (Determinant.of_int64_array
|
|> Array.map (Determinant.of_int64_array
|
||||||
~n_int:(N_int_number.of_int n_int)
|
~n_int:(N_int_number.of_int n_int)
|
||||||
~alpha:n_alpha ~beta:n_beta )
|
~alpha:n_alpha ~beta:n_beta )
|
||||||
|> Array.of_list
|
|
||||||
;;
|
;;
|
||||||
|
|
||||||
let write_psi_det ~n_int ~n_det d =
|
let write_psi_det ~n_int ~n_det d =
|
||||||
|
|
@ -252,40 +283,45 @@ end = struct
|
||||||
|> Array.concat
|
|> Array.concat
|
||||||
|> Array.to_list
|
|> Array.to_list
|
||||||
in
|
in
|
||||||
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
|
let r =
|
||||||
|> Ezfio.set_determinants_psi_det
|
Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data
|
||||||
|
in
|
||||||
|
Ezfio.set_determinants_psi_det r;
|
||||||
|
Ezfio.set_determinants_psi_det_qp_edit r
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
|
||||||
let read () =
|
let read ?(full=true) () =
|
||||||
|
|
||||||
|
let n_det_qp_edit = read_n_det_qp_edit () in
|
||||||
|
let n_det = read_n_det () in
|
||||||
|
let read_only =
|
||||||
|
if full then false else n_det_qp_edit <> n_det
|
||||||
|
in
|
||||||
|
|
||||||
if (Ezfio.has_mo_basis_mo_num ()) then
|
if (Ezfio.has_mo_basis_mo_num ()) then
|
||||||
|
try
|
||||||
|
Some
|
||||||
{ n_int = read_n_int () ;
|
{ n_int = read_n_int () ;
|
||||||
bit_kind = read_bit_kind () ;
|
bit_kind = read_bit_kind () ;
|
||||||
n_det = read_n_det () ;
|
n_det = read_n_det () ;
|
||||||
|
n_det_qp_edit = read_n_det_qp_edit () ;
|
||||||
expected_s2 = read_expected_s2 () ;
|
expected_s2 = read_expected_s2 () ;
|
||||||
psi_coef = read_psi_coef () ;
|
psi_coef = read_psi_coef ~read_only () ;
|
||||||
psi_det = read_psi_det () ;
|
psi_det = read_psi_det ~read_only () ;
|
||||||
n_states = read_n_states () ;
|
n_states = read_n_states () ;
|
||||||
state_average_weight = read_state_average_weight () ;
|
state_average_weight = read_state_average_weight () ;
|
||||||
}
|
}
|
||||||
|
with _ -> None
|
||||||
else
|
else
|
||||||
failwith "No molecular orbitals, so no determinants"
|
(* No molecular orbitals, so no determinants *)
|
||||||
;;
|
|
||||||
|
|
||||||
let read_maybe () =
|
|
||||||
let n_det =
|
|
||||||
read_n_det ()
|
|
||||||
in
|
|
||||||
if ( (Det_number.to_int n_det) < n_det_read_max ) then
|
|
||||||
try Some (read ()) with
|
|
||||||
| Failure _ -> None
|
|
||||||
else
|
|
||||||
None
|
None
|
||||||
;;
|
;;
|
||||||
|
|
||||||
let write { n_int ;
|
let write { n_int ;
|
||||||
bit_kind ;
|
bit_kind ;
|
||||||
n_det ;
|
n_det ;
|
||||||
|
n_det_qp_edit ;
|
||||||
expected_s2 ;
|
expected_s2 ;
|
||||||
psi_coef ;
|
psi_coef ;
|
||||||
psi_det ;
|
psi_det ;
|
||||||
|
|
@ -297,9 +333,13 @@ end = struct
|
||||||
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;
|
||||||
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
|
if n_det <= n_det_qp_edit then
|
||||||
write_psi_det ~n_int:n_int ~n_det:n_det psi_det;
|
begin
|
||||||
write_state_average_weight state_average_weight;
|
write_n_det_qp_edit n_det;
|
||||||
|
write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ;
|
||||||
|
write_psi_det ~n_int:n_int ~n_det:n_det psi_det
|
||||||
|
end;
|
||||||
|
write_state_average_weight state_average_weight
|
||||||
;;
|
;;
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -316,11 +356,13 @@ end = struct
|
||||||
|> States_number.to_int
|
|> States_number.to_int
|
||||||
and ndet =
|
and ndet =
|
||||||
Det_number.to_int b.n_det
|
Det_number.to_int b.n_det
|
||||||
|
and ndet_qp_edit =
|
||||||
|
Det_number.to_int b.n_det_qp_edit
|
||||||
in
|
in
|
||||||
let coefs_string i =
|
let coefs_string i =
|
||||||
Array.init nstates (fun j ->
|
Array.init nstates (fun j ->
|
||||||
let ishift =
|
let ishift =
|
||||||
j*ndet
|
j*ndet_qp_edit
|
||||||
in
|
in
|
||||||
if (ishift < Array.length b.psi_coef) then
|
if (ishift < Array.length b.psi_coef) then
|
||||||
b.psi_coef.(i+ishift)
|
b.psi_coef.(i+ishift)
|
||||||
|
|
@ -331,7 +373,7 @@ end = struct
|
||||||
)
|
)
|
||||||
|> Array.to_list |> String.concat "\t"
|
|> Array.to_list |> String.concat "\t"
|
||||||
in
|
in
|
||||||
Array.init ndet (fun i ->
|
Array.init ndet_qp_edit (fun i ->
|
||||||
Printf.sprintf " %s\n%s\n"
|
Printf.sprintf " %s\n%s\n"
|
||||||
(coefs_string i)
|
(coefs_string i)
|
||||||
(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
|
(Determinant.to_string ~mo_num:mo_num b.psi_det.(i)
|
||||||
|
|
@ -363,7 +405,7 @@ Determinants ::
|
||||||
"
|
"
|
||||||
(b.expected_s2 |> Positive_float.to_string)
|
(b.expected_s2 |> Positive_float.to_string)
|
||||||
(b.n_det |> Det_number.to_string)
|
(b.n_det |> Det_number.to_string)
|
||||||
(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat "\t")
|
(b.state_average_weight |> Array.map Positive_float.to_string |> Array.to_list |> String.concat "\t")
|
||||||
det_text
|
det_text
|
||||||
|> Rst_string.of_string
|
|> Rst_string.of_string
|
||||||
;;
|
;;
|
||||||
|
|
@ -387,10 +429,10 @@ psi_det = %s
|
||||||
(b.n_states |> States_number.to_string)
|
(b.n_states |> States_number.to_string)
|
||||||
(b.expected_s2 |> Positive_float.to_string)
|
(b.expected_s2 |> Positive_float.to_string)
|
||||||
(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
|
(b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",")
|
||||||
(b.psi_coef |> Array.to_list |> List.map Det_coef.to_string
|
(b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list
|
||||||
|> String.concat ", ")
|
|> String.concat ", ")
|
||||||
(b.psi_det |> Array.to_list |> List.map (Determinant.to_string
|
(b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list
|
||||||
~mo_num) |> String.concat "\n\n")
|
|> String.concat "\n\n")
|
||||||
;;
|
;;
|
||||||
|
|
||||||
let of_rst r =
|
let of_rst r =
|
||||||
|
|
@ -472,6 +514,7 @@ psi_det = %s
|
||||||
|
|
||||||
(* Handle determinants *)
|
(* Handle determinants *)
|
||||||
let psi_det =
|
let psi_det =
|
||||||
|
let n_int = N_int_number.of_int @@ (MO_number.get_max () - 1) / 64 + 1 in
|
||||||
let n_alpha = Ezfio.get_electrons_elec_alpha_num ()
|
let n_alpha = Ezfio.get_electrons_elec_alpha_num ()
|
||||||
|> Elec_alpha_number.of_int
|
|> Elec_alpha_number.of_int
|
||||||
and n_beta = Ezfio.get_electrons_elec_beta_num ()
|
and n_beta = Ezfio.get_electrons_elec_beta_num ()
|
||||||
|
|
@ -483,8 +526,8 @@ psi_det = %s
|
||||||
begin
|
begin
|
||||||
let newdet =
|
let newdet =
|
||||||
(Bitlist.of_string ~zero:'-' ~one:'+' alpha ,
|
(Bitlist.of_string ~zero:'-' ~one:'+' alpha ,
|
||||||
Bitlist.of_string ~zero:'-' ~one:'+' beta)
|
Bitlist.of_string ~zero:'-' ~one:'+' beta)
|
||||||
|> Determinant.of_bitlist_couple ~alpha:n_alpha ~beta:n_beta
|
|> Determinant.of_bitlist_couple ~n_int ~alpha:n_alpha ~beta:n_beta
|
||||||
|> Determinant.sexp_of_t
|
|> Determinant.sexp_of_t
|
||||||
|> Sexplib.Sexp.to_string
|
|> Sexplib.Sexp.to_string
|
||||||
in
|
in
|
||||||
|
|
@ -492,9 +535,6 @@ psi_det = %s
|
||||||
end
|
end
|
||||||
| _::tail -> read_dets accu tail
|
| _::tail -> read_dets accu tail
|
||||||
in
|
in
|
||||||
let dets =
|
|
||||||
List.map String_ext.rev dets
|
|
||||||
in
|
|
||||||
let a =
|
let a =
|
||||||
read_dets [] dets
|
read_dets [] dets
|
||||||
|> String.concat ""
|
|> String.concat ""
|
||||||
|
|
@ -510,9 +550,11 @@ psi_det = %s
|
||||||
Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
|
Printf.sprintf "(n_int %d)" (N_int_number.get_max ())
|
||||||
and n_states =
|
and n_states =
|
||||||
Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
|
Printf.sprintf "(n_states %d)" (States_number.to_int @@ read_n_states ())
|
||||||
|
and n_det_qp_edit =
|
||||||
|
Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ())
|
||||||
in
|
in
|
||||||
let s =
|
let s =
|
||||||
String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det]
|
String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ]
|
||||||
in
|
in
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -527,7 +569,9 @@ psi_det = %s
|
||||||
Det_number.to_int n_det_new
|
Det_number.to_int n_det_new
|
||||||
in
|
in
|
||||||
let det =
|
let det =
|
||||||
read ()
|
match read () with
|
||||||
|
| Some x -> x
|
||||||
|
| None -> failwith "No determinants in file"
|
||||||
in
|
in
|
||||||
let n_det_old, n_states =
|
let n_det_old, n_states =
|
||||||
Det_number.to_int det.n_det,
|
Det_number.to_int det.n_det,
|
||||||
|
|
@ -558,7 +602,9 @@ psi_det = %s
|
||||||
let extract_state istate =
|
let extract_state istate =
|
||||||
Printf.printf "Extracting state %d\n" (States_number.to_int istate);
|
Printf.printf "Extracting state %d\n" (States_number.to_int istate);
|
||||||
let det =
|
let det =
|
||||||
read ()
|
match read () with
|
||||||
|
| Some x -> x
|
||||||
|
| None -> failwith "No determinants in file"
|
||||||
in
|
in
|
||||||
let n_det, n_states =
|
let n_det, n_states =
|
||||||
Det_number.to_int det.n_det,
|
Det_number.to_int det.n_det,
|
||||||
|
|
@ -588,7 +634,9 @@ psi_det = %s
|
||||||
let extract_states range =
|
let extract_states range =
|
||||||
Printf.printf "Extracting states %s\n" (Range.to_string range);
|
Printf.printf "Extracting states %s\n" (Range.to_string range);
|
||||||
let det =
|
let det =
|
||||||
read ()
|
match read () with
|
||||||
|
| Some x -> x
|
||||||
|
| None -> failwith "No determinants in file"
|
||||||
in
|
in
|
||||||
let n_det, n_states =
|
let n_det, n_states =
|
||||||
Det_number.to_int det.n_det,
|
Det_number.to_int det.n_det,
|
||||||
|
|
@ -614,7 +662,8 @@ psi_det = %s
|
||||||
j*n_det
|
j*n_det
|
||||||
in
|
in
|
||||||
for i=0 to (n_det-1) do
|
for i=0 to (n_det-1) do
|
||||||
det.psi_coef.(!state_shift+i) <- det.psi_coef.(i+ishift)
|
det.psi_coef.(!state_shift+i) <-
|
||||||
|
det.psi_coef.(i+ishift)
|
||||||
done
|
done
|
||||||
end;
|
end;
|
||||||
state_shift := !state_shift + n_det
|
state_shift := !state_shift + n_det
|
||||||
|
|
|
||||||
|
|
@ -65,8 +65,15 @@ end = struct
|
||||||
|
|
||||||
|
|
||||||
let read_mo_num () =
|
let read_mo_num () =
|
||||||
Ezfio.get_mo_basis_mo_num ()
|
let elec_alpha_num =
|
||||||
|> MO_number.of_int
|
Ezfio.get_electrons_elec_alpha_num ()
|
||||||
|
in
|
||||||
|
let result =
|
||||||
|
Ezfio.get_mo_basis_mo_num ()
|
||||||
|
in
|
||||||
|
if result < elec_alpha_num then
|
||||||
|
failwith "More alpha electrons than MOs";
|
||||||
|
MO_number.of_int result
|
||||||
|
|
||||||
|
|
||||||
let read_mo_class () =
|
let read_mo_class () =
|
||||||
|
|
|
||||||
|
|
@ -43,7 +43,7 @@ $(QP_ROOT)/data/executables: remake_executables element_create_db.byte Qptypes.m
|
||||||
$(QP_ROOT)/ocaml/element_create_db.byte
|
$(QP_ROOT)/ocaml/element_create_db.byte
|
||||||
|
|
||||||
external_libs:
|
external_libs:
|
||||||
opam install cryptokit core
|
opam install cryptokit sexplib
|
||||||
|
|
||||||
qpackage.odocl: $(MLIFILES)
|
qpackage.odocl: $(MLIFILES)
|
||||||
ls $(MLIFILES) | sed "s/\.mli//" > qpackage.odocl
|
ls $(MLIFILES) | sed "s/\.mli//" > qpackage.odocl
|
||||||
|
|
|
||||||
|
|
@ -1,4 +1,4 @@
|
||||||
true: package(cryptokit,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
|
true: package(cryptokit,zarith,zmq,str,sexplib,ppx_sexp_conv,ppx_deriving,getopt)
|
||||||
true: thread
|
true: thread
|
||||||
false: profile
|
false: profile
|
||||||
<*byte> : linkdep(c_bindings.o), custom
|
<*byte> : linkdep(c_bindings.o), custom
|
||||||
|
|
|
||||||
|
|
@ -44,9 +44,12 @@ let psi_det () =
|
||||||
let psi_det =
|
let psi_det =
|
||||||
Input.Determinants_by_hand.read ()
|
Input.Determinants_by_hand.read ()
|
||||||
in
|
in
|
||||||
Input.Determinants_by_hand.to_rst psi_det
|
match psi_det with
|
||||||
|> Rst_string.to_string
|
| Some psi_det ->
|
||||||
|> print_endline
|
Input.Determinants_by_hand.to_rst psi_det
|
||||||
|
|> Rst_string.to_string
|
||||||
|
|> print_endline
|
||||||
|
| None -> ()
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -112,9 +112,9 @@ let set ~core ~inact ~act ~virt ~del =
|
||||||
and av = Excitation.create_single act virt
|
and av = Excitation.create_single act virt
|
||||||
in
|
in
|
||||||
let single_excitations = [ ia ; aa ; av ]
|
let single_excitations = [ ia ; aa ; av ]
|
||||||
|> List.map (fun x ->
|
|> List.map (fun z ->
|
||||||
let open Excitation in
|
let open Excitation in
|
||||||
match x with
|
match z with
|
||||||
| Single (x,y) ->
|
| Single (x,y) ->
|
||||||
( MO_class.to_bitlist n_int (Hole.to_mo_class x),
|
( 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 (Particle.to_mo_class y) )
|
||||||
|
|
@ -187,9 +187,10 @@ let set ~core ~inact ~act ~virt ~del =
|
||||||
match aa with
|
match aa with
|
||||||
| Double _ -> assert false
|
| Double _ -> assert false
|
||||||
| Single (x,y) ->
|
| Single (x,y) ->
|
||||||
( 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) )
|
( MO_class.to_bitlist n_int ( Hole.to_mo_class x) ) @
|
||||||
|> Bitlist.to_int64_list
|
Bitlist.to_int64_list
|
||||||
|
( MO_class.to_bitlist n_int (Particle.to_mo_class y) )
|
||||||
in
|
in
|
||||||
Ezfio.set_bitmasks_n_mask_cas 1;
|
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.ezfio_array_of_list ~rank:3 ~dim:([| (N_int_number.to_int n_int) ; 2; 1|]) ~data:result
|
||||||
|
|
|
||||||
470
ocaml/qp_tunnel.ml
Normal file
470
ocaml/qp_tunnel.ml
Normal file
|
|
@ -0,0 +1,470 @@
|
||||||
|
open Qputils
|
||||||
|
open Qptypes
|
||||||
|
|
||||||
|
type ezfio_or_address = EZFIO of string | ADDRESS of string
|
||||||
|
type req_or_sub = REQ | SUB
|
||||||
|
|
||||||
|
let localport = 42379
|
||||||
|
|
||||||
|
|
||||||
|
let in_time_sum = ref 1.e-9
|
||||||
|
and in_size_sum = ref 0.
|
||||||
|
|
||||||
|
|
||||||
|
let () =
|
||||||
|
let open Command_line in
|
||||||
|
begin
|
||||||
|
"Creates an ssh tunnel for using slaves on another network. Launch a server on the front-end node of the cluster on which the master process runs. Then start a client ont the front-end node of the distant cluster."
|
||||||
|
|
||||||
|
|> set_footer_doc ;
|
||||||
|
|
||||||
|
[ { short='g' ; long="get-input" ; opt=Optional ;
|
||||||
|
doc="Downloads the EZFIO directory." ;
|
||||||
|
arg=Without_arg; } ;
|
||||||
|
|
||||||
|
{ short='v' ; long="verbose" ; opt=Optional ;
|
||||||
|
doc="Prints the transfer speed." ;
|
||||||
|
arg=Without_arg; } ;
|
||||||
|
|
||||||
|
anonymous
|
||||||
|
"(EZFIO_DIR|ADDRESS)"
|
||||||
|
Mandatory
|
||||||
|
"EZFIO directory or address.";
|
||||||
|
] |> set_specs
|
||||||
|
end;
|
||||||
|
|
||||||
|
let arg =
|
||||||
|
let x =
|
||||||
|
match Command_line.anon_args () with
|
||||||
|
| [x] -> x
|
||||||
|
| _ -> begin
|
||||||
|
Command_line.help () ;
|
||||||
|
failwith "EZFIO_FILE or ADDRESS is missing"
|
||||||
|
end
|
||||||
|
in
|
||||||
|
if Sys.file_exists x && Sys.is_directory x then
|
||||||
|
EZFIO x
|
||||||
|
else
|
||||||
|
ADDRESS x
|
||||||
|
in
|
||||||
|
|
||||||
|
let verbose =
|
||||||
|
Command_line.get_bool "verbose"
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let localhost =
|
||||||
|
Lazy.force TaskServer.ip_address
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
let long_address =
|
||||||
|
match arg with
|
||||||
|
| ADDRESS x -> x
|
||||||
|
| EZFIO x ->
|
||||||
|
let ic =
|
||||||
|
Filename.concat (Qpackage.ezfio_work x) "qp_run_address"
|
||||||
|
|> open_in
|
||||||
|
in
|
||||||
|
let result =
|
||||||
|
input_line ic
|
||||||
|
|> String.trim
|
||||||
|
in
|
||||||
|
close_in ic;
|
||||||
|
result
|
||||||
|
in
|
||||||
|
|
||||||
|
let protocol, address, port =
|
||||||
|
match String.split_on_char ':' long_address with
|
||||||
|
| t :: a :: p :: [] -> t, a, int_of_string p
|
||||||
|
| _ -> failwith @@
|
||||||
|
Printf.sprintf "%s : Malformed address" long_address
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
let zmq_context =
|
||||||
|
Zmq.Context.create ()
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
(** Check availability of the ports *)
|
||||||
|
let localport =
|
||||||
|
let dummy_socket =
|
||||||
|
Zmq.Socket.create zmq_context Zmq.Socket.rep
|
||||||
|
in
|
||||||
|
let rec try_new_port port_number =
|
||||||
|
try
|
||||||
|
List.iter (fun i ->
|
||||||
|
let address =
|
||||||
|
Printf.sprintf "tcp://%s:%d" localhost (port_number+i)
|
||||||
|
in
|
||||||
|
Zmq.Socket.bind dummy_socket address;
|
||||||
|
Zmq.Socket.unbind dummy_socket address
|
||||||
|
) [ 0;1;2;3;4;5;6;7;8;9 ] ;
|
||||||
|
port_number
|
||||||
|
with
|
||||||
|
| Unix.Unix_error _ -> try_new_port (port_number+100)
|
||||||
|
in
|
||||||
|
let result =
|
||||||
|
try_new_port localport
|
||||||
|
in
|
||||||
|
Zmq.Socket.close dummy_socket;
|
||||||
|
result
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
let create_socket sock_type bind_or_connect addr =
|
||||||
|
let socket =
|
||||||
|
Zmq.Socket.create zmq_context sock_type
|
||||||
|
in
|
||||||
|
let () =
|
||||||
|
try
|
||||||
|
bind_or_connect socket addr
|
||||||
|
with
|
||||||
|
| _ -> failwith @@
|
||||||
|
Printf.sprintf "Unable to establish connection to %s." addr
|
||||||
|
in
|
||||||
|
socket
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
(* Handle termination *)
|
||||||
|
let run_status = ref true in
|
||||||
|
let handler =
|
||||||
|
Sys.Signal_handle (fun signum ->
|
||||||
|
run_status := false;
|
||||||
|
Sys.set_signal signum Sys.Signal_default
|
||||||
|
)
|
||||||
|
in
|
||||||
|
Sys.set_signal Sys.sigusr1 handler;
|
||||||
|
Sys.set_signal Sys.sigint handler;
|
||||||
|
|
||||||
|
|
||||||
|
let new_thread req_or_sub addr_in addr_out =
|
||||||
|
let socket_in, socket_out =
|
||||||
|
match req_or_sub with
|
||||||
|
| REQ ->
|
||||||
|
create_socket Zmq.Socket.router Zmq.Socket.bind addr_in,
|
||||||
|
create_socket Zmq.Socket.dealer Zmq.Socket.connect addr_out
|
||||||
|
| SUB ->
|
||||||
|
create_socket Zmq.Socket.sub Zmq.Socket.connect addr_in,
|
||||||
|
create_socket Zmq.Socket.pub Zmq.Socket.bind addr_out
|
||||||
|
in
|
||||||
|
|
||||||
|
if req_or_sub = SUB then
|
||||||
|
Zmq.Socket.subscribe socket_in "";
|
||||||
|
|
||||||
|
|
||||||
|
(*
|
||||||
|
let action =
|
||||||
|
if verbose then
|
||||||
|
begin
|
||||||
|
match req_or_sub with
|
||||||
|
| REQ -> (fun () ->
|
||||||
|
let msg =
|
||||||
|
Zmq.Socket.recv_all socket_in
|
||||||
|
in
|
||||||
|
let t0 = Unix.gettimeofday () in
|
||||||
|
Zmq.Socket.send_all socket_out msg;
|
||||||
|
let in_size =
|
||||||
|
float_of_int ( List.fold_left (fun accu x -> accu + String.length x) 0 msg )
|
||||||
|
/. 8192. /. 1024.
|
||||||
|
in
|
||||||
|
let msg =
|
||||||
|
Zmq.Socket.recv_all socket_out
|
||||||
|
in
|
||||||
|
let t1 = Unix.gettimeofday () in
|
||||||
|
Zmq.Socket.send_all socket_in msg;
|
||||||
|
let in_time = t1 -. t0 in
|
||||||
|
in_time_sum := !in_time_sum +. in_time;
|
||||||
|
in_size_sum := !in_size_sum +. in_size;
|
||||||
|
Printf.printf " %16.2f MiB/s -- %16.2f MiB/s\n%!" (in_size /. in_time) (!in_size_sum /. !in_time_sum);
|
||||||
|
)
|
||||||
|
| SUB -> (fun () ->
|
||||||
|
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||||
|
end
|
||||||
|
else
|
||||||
|
begin
|
||||||
|
match req_or_sub with
|
||||||
|
| REQ -> (fun () ->
|
||||||
|
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out;
|
||||||
|
Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
|
||||||
|
| SUB -> (fun () ->
|
||||||
|
Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||||
|
end
|
||||||
|
in
|
||||||
|
*)
|
||||||
|
|
||||||
|
let action_in =
|
||||||
|
match req_or_sub with
|
||||||
|
| REQ -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||||
|
| SUB -> (fun () -> Zmq.Socket.recv_all socket_in |> Zmq.Socket.send_all socket_out)
|
||||||
|
in
|
||||||
|
|
||||||
|
let action_out =
|
||||||
|
match req_or_sub with
|
||||||
|
| REQ -> (fun () -> Zmq.Socket.recv_all socket_out |> Zmq.Socket.send_all socket_in )
|
||||||
|
| SUB -> (fun () -> () )
|
||||||
|
in
|
||||||
|
|
||||||
|
let pollitem =
|
||||||
|
Zmq.Poll.mask_of
|
||||||
|
[| (socket_in, Zmq.Poll.In) ; (socket_out, Zmq.Poll.In) |]
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
while !run_status do
|
||||||
|
|
||||||
|
let polling =
|
||||||
|
Zmq.Poll.poll ~timeout:1000 pollitem
|
||||||
|
in
|
||||||
|
|
||||||
|
match polling with
|
||||||
|
| [| Some Zmq.Poll.In ; Some Zmq.Poll.In |] -> ( action_out () ; action_in () )
|
||||||
|
| [| _ ; Some Zmq.Poll.In |] -> action_out ()
|
||||||
|
| [| Some Zmq.Poll.In ; _ |] -> action_in ()
|
||||||
|
| _ -> ()
|
||||||
|
done;
|
||||||
|
|
||||||
|
Zmq.Socket.close socket_in;
|
||||||
|
Zmq.Socket.close socket_out;
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let ocaml_thread =
|
||||||
|
let addr_out =
|
||||||
|
Printf.sprintf "tcp:%s:%d" address port
|
||||||
|
in
|
||||||
|
|
||||||
|
let addr_in =
|
||||||
|
Printf.sprintf "tcp://*:%d" localport
|
||||||
|
in
|
||||||
|
|
||||||
|
let f () =
|
||||||
|
new_thread REQ addr_in addr_out
|
||||||
|
in
|
||||||
|
|
||||||
|
(Thread.create f) ()
|
||||||
|
in
|
||||||
|
Printf.printf "Connect to:\ntcp://%s:%d\n%!" localhost localport;
|
||||||
|
|
||||||
|
|
||||||
|
let fortran_thread =
|
||||||
|
let addr_out =
|
||||||
|
Printf.sprintf "tcp:%s:%d" address (port+2)
|
||||||
|
in
|
||||||
|
|
||||||
|
let addr_in =
|
||||||
|
Printf.sprintf "tcp://*:%d" (localport+2)
|
||||||
|
in
|
||||||
|
|
||||||
|
let f () =
|
||||||
|
new_thread REQ addr_in addr_out
|
||||||
|
in
|
||||||
|
(Thread.create f) ()
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
let pub_thread =
|
||||||
|
let addr_in =
|
||||||
|
Printf.sprintf "tcp:%s:%d" address (port+1)
|
||||||
|
in
|
||||||
|
|
||||||
|
let addr_out =
|
||||||
|
Printf.sprintf "tcp://*:%d" (localport+1)
|
||||||
|
in
|
||||||
|
|
||||||
|
let f () =
|
||||||
|
new_thread SUB addr_in addr_out
|
||||||
|
in
|
||||||
|
(Thread.create f) ()
|
||||||
|
in
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
let input_thread =
|
||||||
|
let f () =
|
||||||
|
let addr_out =
|
||||||
|
match arg with
|
||||||
|
| EZFIO _ -> None
|
||||||
|
| ADDRESS _ -> Some (
|
||||||
|
Printf.sprintf "tcp:%s:%d" address (port+9) )
|
||||||
|
in
|
||||||
|
|
||||||
|
let addr_in =
|
||||||
|
Printf.sprintf "tcp://*:%d" (localport+9)
|
||||||
|
in
|
||||||
|
|
||||||
|
let socket_in =
|
||||||
|
create_socket Zmq.Socket.rep Zmq.Socket.bind addr_in
|
||||||
|
in
|
||||||
|
|
||||||
|
let socket_out =
|
||||||
|
match addr_out with
|
||||||
|
| Some addr_out -> Some (
|
||||||
|
create_socket Zmq.Socket.req Zmq.Socket.connect addr_out)
|
||||||
|
| None -> None
|
||||||
|
in
|
||||||
|
|
||||||
|
let temp_file =
|
||||||
|
Filename.temp_file "qp_tunnel" ".tar.gz"
|
||||||
|
in
|
||||||
|
|
||||||
|
let get_ezfio_filename () =
|
||||||
|
match arg with
|
||||||
|
| EZFIO x -> x
|
||||||
|
| ADDRESS _ ->
|
||||||
|
begin
|
||||||
|
match socket_out with
|
||||||
|
| None -> assert false
|
||||||
|
| Some socket_out -> (
|
||||||
|
Zmq.Socket.send socket_out "get_ezfio_filename" ;
|
||||||
|
Zmq.Socket.recv socket_out
|
||||||
|
)
|
||||||
|
end
|
||||||
|
in
|
||||||
|
|
||||||
|
let get_input () =
|
||||||
|
match arg with
|
||||||
|
| EZFIO x ->
|
||||||
|
begin
|
||||||
|
Printf.sprintf "tar --exclude=\"*.gz.*\" -zcf %s %s" temp_file x
|
||||||
|
|> Sys.command |> ignore;
|
||||||
|
let fd =
|
||||||
|
Unix.openfile temp_file [Unix.O_RDONLY] 0o640
|
||||||
|
in
|
||||||
|
let len =
|
||||||
|
Unix.lseek fd 0 Unix.SEEK_END
|
||||||
|
in
|
||||||
|
ignore @@ Unix.lseek fd 0 Unix.SEEK_SET ;
|
||||||
|
let bstr =
|
||||||
|
Unix.map_file fd Bigarray.char
|
||||||
|
Bigarray.c_layout false [| len |]
|
||||||
|
|> Bigarray.array1_of_genarray
|
||||||
|
in
|
||||||
|
let result =
|
||||||
|
String.init len (fun i -> bstr.{i}) ;
|
||||||
|
in
|
||||||
|
Unix.close fd;
|
||||||
|
Sys.remove temp_file;
|
||||||
|
result
|
||||||
|
end
|
||||||
|
| ADDRESS _ ->
|
||||||
|
begin
|
||||||
|
match socket_out with
|
||||||
|
| None -> assert false
|
||||||
|
| Some socket_out -> (
|
||||||
|
Zmq.Socket.send socket_out "get_input" ;
|
||||||
|
Zmq.Socket.recv socket_out
|
||||||
|
)
|
||||||
|
end
|
||||||
|
in
|
||||||
|
|
||||||
|
let () =
|
||||||
|
match socket_out with
|
||||||
|
| None -> ()
|
||||||
|
| Some socket_out ->
|
||||||
|
Zmq.Socket.send socket_out "test";
|
||||||
|
Printf.printf "Communication [ %s ]\n%!" (Zmq.Socket.recv socket_out);
|
||||||
|
in
|
||||||
|
|
||||||
|
(* Download input if asked *)
|
||||||
|
if Command_line.get_bool "get-input" then
|
||||||
|
begin
|
||||||
|
match arg with
|
||||||
|
| EZFIO _ -> ()
|
||||||
|
| ADDRESS _ ->
|
||||||
|
begin
|
||||||
|
Printf.printf "Getting input... %!";
|
||||||
|
let ezfio_filename =
|
||||||
|
get_ezfio_filename ()
|
||||||
|
in
|
||||||
|
Printf.printf "%s%!" ezfio_filename;
|
||||||
|
let oc =
|
||||||
|
open_out temp_file
|
||||||
|
in
|
||||||
|
get_input ()
|
||||||
|
|> output_string oc;
|
||||||
|
close_out oc;
|
||||||
|
Printf.sprintf "tar -zxf %s" temp_file
|
||||||
|
|> Sys.command |> ignore ;
|
||||||
|
let oc =
|
||||||
|
Filename.concat (Qpackage.ezfio_work ezfio_filename) "qp_run_address"
|
||||||
|
|> open_out
|
||||||
|
in
|
||||||
|
Printf.fprintf oc "tcp://%s:%d\n" localhost localport;
|
||||||
|
close_out oc;
|
||||||
|
Printf.printf " ...done\n%!"
|
||||||
|
end
|
||||||
|
end;
|
||||||
|
|
||||||
|
(* Main loop *)
|
||||||
|
let pollitem =
|
||||||
|
Zmq.Poll.mask_of [| (socket_in, Zmq.Poll.In) |]
|
||||||
|
in
|
||||||
|
|
||||||
|
let action () =
|
||||||
|
match Zmq.Socket.recv socket_in with
|
||||||
|
| "get_input" -> get_input ()
|
||||||
|
|> Zmq.Socket.send socket_in
|
||||||
|
| "get_ezfio_filename" -> get_ezfio_filename ()
|
||||||
|
|> Zmq.Socket.send socket_in
|
||||||
|
| "test" -> Zmq.Socket.send socket_in "OK"
|
||||||
|
| x -> Printf.sprintf "Message '%s' not understood" x
|
||||||
|
|> Zmq.Socket.send socket_in
|
||||||
|
in
|
||||||
|
|
||||||
|
Printf.printf "
|
||||||
|
On remote hosts, create ssh tunnel using:
|
||||||
|
ssh -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d -L %d:%s:%d %s &
|
||||||
|
Or from this host connect to clients using:
|
||||||
|
ssh -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d -R %d:localhost:%d <host> &
|
||||||
|
%!"
|
||||||
|
(port ) localhost (localport )
|
||||||
|
(port+1) localhost (localport+1)
|
||||||
|
(port+2) localhost (localport+2)
|
||||||
|
(port+9) localhost (localport+9)
|
||||||
|
(Unix.gethostname ())
|
||||||
|
(port ) (localport )
|
||||||
|
(port+1) (localport+1)
|
||||||
|
(port+2) (localport+2)
|
||||||
|
(port+9) (localport+9);
|
||||||
|
Printf.printf "Ready\n%!";
|
||||||
|
while !run_status do
|
||||||
|
|
||||||
|
let polling =
|
||||||
|
Zmq.Poll.poll ~timeout:1000 pollitem
|
||||||
|
in
|
||||||
|
|
||||||
|
match polling.(0) with
|
||||||
|
| Some Zmq.Poll.In -> action ()
|
||||||
|
| None -> ()
|
||||||
|
| Some Zmq.Poll.In_out
|
||||||
|
| Some Zmq.Poll.Out -> ()
|
||||||
|
|
||||||
|
done;
|
||||||
|
|
||||||
|
let () =
|
||||||
|
match socket_out with
|
||||||
|
| Some socket_out -> Zmq.Socket.close socket_out
|
||||||
|
| None -> ()
|
||||||
|
in
|
||||||
|
Zmq.Socket.close socket_in
|
||||||
|
in
|
||||||
|
|
||||||
|
(Thread.create f) ()
|
||||||
|
in
|
||||||
|
|
||||||
|
(* Termination *)
|
||||||
|
Thread.join input_thread;
|
||||||
|
Thread.join fortran_thread;
|
||||||
|
Thread.join pub_thread;
|
||||||
|
Thread.join ocaml_thread;
|
||||||
|
Zmq.Context.terminate zmq_context;
|
||||||
|
Printf.printf "qp_tunnel exited properly.\n"
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -58,7 +58,7 @@ let input_data = "
|
||||||
|
|
||||||
* Det_number_max : int
|
* Det_number_max : int
|
||||||
assert (x > 0) ;
|
assert (x > 0) ;
|
||||||
if (x > 50_00_000_000) then
|
if (x > 50_000_000_000) then
|
||||||
warning \"More than 50 billion determinants\";
|
warning \"More than 50 billion determinants\";
|
||||||
|
|
||||||
* States_number : int
|
* States_number : int
|
||||||
|
|
|
||||||
|
|
@ -79,7 +79,7 @@ let get s =
|
||||||
| Ao_basis ->
|
| Ao_basis ->
|
||||||
f Ao_basis.(read, to_rst)
|
f Ao_basis.(read, to_rst)
|
||||||
| Determinants_by_hand ->
|
| Determinants_by_hand ->
|
||||||
f Determinants_by_hand.(read_maybe, to_rst)
|
f Determinants_by_hand.(read ~full:false, to_rst)
|
||||||
{section_to_rst}
|
{section_to_rst}
|
||||||
end
|
end
|
||||||
with
|
with
|
||||||
|
|
|
||||||
|
|
@ -6,9 +6,8 @@ All the one-electron integrals in the |AO| basis are here.
|
||||||
|
|
||||||
The most important providers for usual quantum-chemistry calculation are:
|
The most important providers for usual quantum-chemistry calculation are:
|
||||||
|
|
||||||
* `ao_kinetic_integral` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_ao_ints.irp.f`)
|
* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis
|
||||||
* `ao_nucl_elec_integral` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_ao_ints.irp.f`)
|
* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
|
||||||
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`ao_mono_ints.irp.f`)
|
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis
|
||||||
|
|
||||||
|
|
||||||
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_ao.irp.f`.
|
|
||||||
|
|
|
||||||
|
|
@ -2,6 +2,29 @@ use bitmasks
|
||||||
integer function number_of_holes(key_in)
|
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(
|
||||||
|
! 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)) )
|
||||||
|
!
|
||||||
|
! (key_in && cas_bitmask)
|
||||||
|
! +---------------------+
|
||||||
|
! electrons in cas xor key_in
|
||||||
|
! +---------------------------------+
|
||||||
|
! electrons outside of cas && reunion_of_core_inact_bitmask
|
||||||
|
! +------------------------------------------------------------------+
|
||||||
|
! electrons in the core/inact space xor reunion_of_core_inact_bitmask
|
||||||
|
! +---------------------------------------------------------------------------------+
|
||||||
|
! 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)
|
||||||
|
|
@ -78,22 +101,6 @@ integer function number_of_holes(key_in)
|
||||||
+ 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(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(7,1), 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( 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 if(N_int == 8)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(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)) )
|
|
||||||
else
|
else
|
||||||
do i = 1, N_int
|
do i = 1, N_int
|
||||||
number_of_holes = number_of_holes &
|
number_of_holes = number_of_holes &
|
||||||
|
|
@ -108,7 +115,7 @@ integer function number_of_holes(key_in)
|
||||||
) &
|
) &
|
||||||
) &
|
) &
|
||||||
), reunion_of_core_inact_bitmask(i,1)) ) &
|
), reunion_of_core_inact_bitmask(i,1)) ) &
|
||||||
+ popcnt( xor( iand(reunion_of_core_inact_bitmask(i,1), xor(key_in(i,2),iand(key_in(i,2),cas_bitmask(i,1,1)))), 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)) )
|
||||||
enddo
|
enddo
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
|
|
||||||
|
|
@ -141,8 +141,8 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
|
||||||
b%cur=0
|
b%cur=0
|
||||||
|
|
||||||
! ! Try to adjust n_tasks around nproc/2 seconds per job
|
! ! Try to adjust n_tasks around nproc/2 seconds per job
|
||||||
! n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
|
n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
|
||||||
n_tasks = 1
|
! n_tasks = 1
|
||||||
end do
|
end do
|
||||||
|
|
||||||
integer, external :: disconnect_from_taskserver
|
integer, external :: disconnect_from_taskserver
|
||||||
|
|
|
||||||
|
|
@ -85,7 +85,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
||||||
if(ctask > 0) then
|
if(ctask > 0) then
|
||||||
call sort_selection_buffer(buf)
|
call sort_selection_buffer(buf)
|
||||||
! call merge_selection_buffers(buf,buf2)
|
! call merge_selection_buffers(buf,buf2)
|
||||||
print *, task_id(1), pt2(1), buf%cur, ctask
|
!print *, task_id(1), pt2(1), buf%cur, ctask
|
||||||
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
|
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
|
||||||
! buf%mini = buf2%mini
|
! buf%mini = buf2%mini
|
||||||
pt2(:) = 0d0
|
pt2(:) = 0d0
|
||||||
|
|
|
||||||
|
|
@ -66,6 +66,12 @@ interface: ezfio
|
||||||
doc: Number of determinants in the current wave function
|
doc: Number of determinants in the current wave function
|
||||||
type: integer
|
type: integer
|
||||||
|
|
||||||
|
[n_det_qp_edit]
|
||||||
|
interface: ezfio
|
||||||
|
doc: Number of determinants to print in qp_edit
|
||||||
|
type: integer
|
||||||
|
interface: ezfio
|
||||||
|
|
||||||
[psi_coef]
|
[psi_coef]
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
doc: Coefficients of the wave function
|
doc: Coefficients of the wave function
|
||||||
|
|
@ -78,6 +84,18 @@ doc: Determinants of the variational space
|
||||||
type: integer*8
|
type: integer*8
|
||||||
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det)
|
||||||
|
|
||||||
|
[psi_coef_qp_edit]
|
||||||
|
interface: ezfio
|
||||||
|
doc: Coefficients of the wave function
|
||||||
|
type: double precision
|
||||||
|
size: (determinants.n_det_qp_edit,determinants.n_states)
|
||||||
|
|
||||||
|
[psi_det_qp_edit]
|
||||||
|
interface: ezfio
|
||||||
|
doc: Determinants of the variational space
|
||||||
|
type: integer*8
|
||||||
|
size: (determinants.n_int*determinants.bit_kind/8,2,determinants.n_det_qp_edit)
|
||||||
|
|
||||||
[expected_s2]
|
[expected_s2]
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
doc: Expected value of |S^2|
|
doc: Expected value of |S^2|
|
||||||
|
|
|
||||||
|
|
@ -12,6 +12,7 @@ subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
integer(bit_kind), intent(inout) :: key_in(N_int,2)
|
integer(bit_kind), intent(inout) :: key_in(N_int,2)
|
||||||
integer, intent(out) :: i_ok
|
integer, intent(out) :: i_ok
|
||||||
integer :: k,j,i
|
integer :: k,j,i
|
||||||
|
integer(bit_kind) :: mask
|
||||||
use bitmasks
|
use bitmasks
|
||||||
ASSERT (i_hole > 0 )
|
ASSERT (i_hole > 0 )
|
||||||
ASSERT (i_particle <= mo_num)
|
ASSERT (i_particle <= mo_num)
|
||||||
|
|
@ -19,31 +20,66 @@ subroutine do_single_excitation(key_in,i_hole,i_particle,ispin,i_ok)
|
||||||
! hole
|
! 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
|
||||||
|
mask = ibset(0_bit_kind,j)
|
||||||
! check whether position j is occupied
|
! check whether position j is occupied
|
||||||
if (ibits(key_in(k,ispin),j,1).eq.1) then
|
if (iand(key_in(k,ispin),mask) /= 0_bit_kind) then
|
||||||
key_in(k,ispin) = ibclr(key_in(k,ispin),j)
|
key_in(k,ispin) = ibclr(key_in(k,ispin),j)
|
||||||
else
|
else
|
||||||
i_ok= -1
|
i_ok= -1
|
||||||
|
return
|
||||||
end if
|
end if
|
||||||
|
|
||||||
! particle
|
! particle
|
||||||
k = shiftr(i_particle-1,bit_kind_shift)+1
|
k = shiftr(i_particle-1,bit_kind_shift)+1
|
||||||
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
j = i_particle-shiftl(k-1,bit_kind_shift)-1
|
||||||
key_in(k,ispin) = ibset(key_in(k,ispin),j)
|
mask = ibset(0_bit_kind,j)
|
||||||
|
if (iand(key_in(k,ispin),mask) == 0_bit_kind) then
|
||||||
|
key_in(k,ispin) = ibset(key_in(k,ispin),j)
|
||||||
|
else
|
||||||
|
i_ok= -1
|
||||||
|
return
|
||||||
|
end if
|
||||||
|
|
||||||
integer :: n_elec_tmp
|
! integer :: n_elec_tmp
|
||||||
n_elec_tmp = 0
|
! n_elec_tmp = 0
|
||||||
do i = 1, N_int
|
! do i = 1, N_int
|
||||||
n_elec_tmp += popcnt(key_in(i,1)) + popcnt(key_in(i,2))
|
! n_elec_tmp += popcnt(key_in(i,1)) + popcnt(key_in(i,2))
|
||||||
enddo
|
! enddo
|
||||||
if(n_elec_tmp .ne. elec_num)then
|
! if(n_elec_tmp .ne. elec_num)then
|
||||||
!print*, n_elec_tmp,elec_num
|
! print*, n_elec_tmp,elec_num
|
||||||
!call debug_det(key_in,N_int)
|
! call debug_det(key_in,N_int)
|
||||||
i_ok = -1
|
! stop -1
|
||||||
endif
|
! endif
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
subroutine build_singly_excited_wavefunction(i_hole,i_particle,ispin,det_out,coef_out)
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Applies the single excitation operator : a^{dager}_(i_particle) a_(i_hole) of
|
||||||
|
! spin = ispin to the current wave function (psi_det, psi_coef)
|
||||||
|
END_DOC
|
||||||
|
integer, intent(in) :: i_hole,i_particle,ispin
|
||||||
|
integer(bit_kind), intent(out) :: det_out(N_int,2,N_det)
|
||||||
|
double precision, intent(out) :: coef_out(N_det,N_states)
|
||||||
|
|
||||||
|
integer :: k
|
||||||
|
integer :: i_ok
|
||||||
|
double precision :: phase
|
||||||
|
do k=1,N_det
|
||||||
|
coef_out(k,:) = psi_coef(k,:)
|
||||||
|
det_out(:,:,k) = psi_det(:,:,k)
|
||||||
|
call do_single_excitation(det_out(1,1,k),i_hole,i_particle,ispin,i_ok)
|
||||||
|
if (i_ok == 1) then
|
||||||
|
call get_phase(psi_det(1,1,k), det_out(1,1,k),phase,N_int)
|
||||||
|
coef_out(k,:) = phase * coef_out(k,:)
|
||||||
|
else
|
||||||
|
coef_out(k,:) = 0.d0
|
||||||
|
det_out(:,:,k) = psi_det(:,:,k)
|
||||||
|
endif
|
||||||
|
enddo
|
||||||
|
end
|
||||||
|
|
||||||
logical function is_spin_flip_possible(key_in,i_flip,ispin)
|
logical function is_spin_flip_possible(key_in,i_flip,ispin)
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
|
|
||||||
|
|
@ -269,7 +269,6 @@ subroutine save_natural_mos
|
||||||
END_DOC
|
END_DOC
|
||||||
call set_natural_mos
|
call set_natural_mos
|
||||||
call save_mos
|
call save_mos
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -44,6 +44,16 @@ BEGIN_PROVIDER [ integer, N_det ]
|
||||||
ASSERT (N_det > 0)
|
ASSERT (N_det > 0)
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [ integer, N_det_qp_edit ]
|
||||||
|
implicit none
|
||||||
|
BEGIN_DOC
|
||||||
|
! Number of determinants to print in qp_edit
|
||||||
|
END_DOC
|
||||||
|
|
||||||
|
N_det_qp_edit = min(N_det,10000)
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER [integer, max_degree_exc]
|
BEGIN_PROVIDER [integer, max_degree_exc]
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,degree
|
integer :: i,degree
|
||||||
|
|
@ -476,7 +486,7 @@ subroutine save_wavefunction
|
||||||
endif
|
endif
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -504,12 +514,16 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
||||||
double precision, allocatable :: psi_coef_save(:,:)
|
double precision, allocatable :: psi_coef_save(:,:)
|
||||||
|
|
||||||
integer :: i,j,k
|
double precision :: accu_norm
|
||||||
|
integer :: i,j,k, ndet_qp_edit
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
|
ndet_qp_edit = min(ndet,N_det_qp_edit)
|
||||||
|
|
||||||
call ezfio_set_determinants_N_int(N_int)
|
call ezfio_set_determinants_N_int(N_int)
|
||||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||||
call ezfio_set_determinants_N_det(ndet)
|
call ezfio_set_determinants_N_det(ndet)
|
||||||
|
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
||||||
call ezfio_set_determinants_n_states(nstates)
|
call ezfio_set_determinants_n_states(nstates)
|
||||||
call ezfio_set_determinants_mo_label(mo_label)
|
call ezfio_set_determinants_mo_label(mo_label)
|
||||||
|
|
||||||
|
|
@ -522,10 +536,10 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
call ezfio_set_determinants_psi_det(psi_det_save)
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||||
|
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
||||||
deallocate (psi_det_save)
|
deallocate (psi_det_save)
|
||||||
|
|
||||||
allocate (psi_coef_save(ndet,nstates))
|
allocate (psi_coef_save(ndet,nstates))
|
||||||
double precision :: accu_norm
|
|
||||||
do k=1,nstates
|
do k=1,nstates
|
||||||
do i=1,ndet
|
do i=1,ndet
|
||||||
psi_coef_save(i,k) = psicoef(i,k)
|
psi_coef_save(i,k) = psicoef(i,k)
|
||||||
|
|
@ -535,6 +549,18 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||||
|
|
||||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||||
deallocate (psi_coef_save)
|
deallocate (psi_coef_save)
|
||||||
|
|
||||||
|
allocate (psi_coef_save(ndet_qp_edit,nstates))
|
||||||
|
do k=1,nstates
|
||||||
|
do i=1,ndet_qp_edit
|
||||||
|
psi_coef_save(i,k) = psicoef(i,k)
|
||||||
|
enddo
|
||||||
|
call normalize(psi_coef_save(1,k),ndet_qp_edit)
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
|
||||||
|
deallocate (psi_coef_save)
|
||||||
|
|
||||||
call write_int(6,ndet,'Saved determinants')
|
call write_int(6,ndet,'Saved determinants')
|
||||||
endif
|
endif
|
||||||
end
|
end
|
||||||
|
|
@ -559,54 +585,80 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
|
||||||
integer :: N_int2
|
integer :: N_int2
|
||||||
equivalence (det_8, det_bk)
|
equivalence (det_8, det_bk)
|
||||||
|
|
||||||
integer :: i,k
|
integer :: i,j,k, ndet_qp_edit
|
||||||
|
|
||||||
call ezfio_set_determinants_N_int(N_int)
|
if (mpi_master) then
|
||||||
call ezfio_set_determinants_bit_kind(bit_kind)
|
ndet_qp_edit = min(ndetsave,N_det_qp_edit)
|
||||||
call ezfio_set_determinants_N_det(ndetsave)
|
call ezfio_set_determinants_N_int(N_int)
|
||||||
call ezfio_set_determinants_n_states(nstates)
|
call ezfio_set_determinants_bit_kind(bit_kind)
|
||||||
call ezfio_set_determinants_mo_label(mo_label)
|
call ezfio_set_determinants_N_det(ndetsave)
|
||||||
|
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
|
||||||
|
call ezfio_set_determinants_n_states(nstates)
|
||||||
|
call ezfio_set_determinants_mo_label(mo_label)
|
||||||
|
|
||||||
N_int2 = (N_int*bit_kind)/8
|
N_int2 = (N_int*bit_kind)/8
|
||||||
allocate (psi_det_save(N_int2,2,ndetsave))
|
allocate (psi_det_save(N_int2,2,ndetsave))
|
||||||
do i=1,ndetsave
|
|
||||||
do k=1,N_int
|
|
||||||
det_bk(k) = psidet(k,1,index_det_save(i))
|
|
||||||
enddo
|
|
||||||
do k=1,N_int2
|
|
||||||
psi_det_save(k,1,i) = det_8(k)
|
|
||||||
enddo
|
|
||||||
do k=1,N_int
|
|
||||||
det_bk(k) = psidet(k,2,index_det_save(i))
|
|
||||||
enddo
|
|
||||||
do k=1,N_int2
|
|
||||||
psi_det_save(k,2,i) = det_8(k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
call ezfio_set_determinants_psi_det(psi_det_save)
|
|
||||||
deallocate (psi_det_save)
|
|
||||||
|
|
||||||
allocate (psi_coef_save(ndetsave,nstates))
|
|
||||||
double precision :: accu_norm(nstates)
|
|
||||||
accu_norm = 0.d0
|
|
||||||
do k=1,nstates
|
|
||||||
do i=1,ndetsave
|
do i=1,ndetsave
|
||||||
accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
|
do k=1,N_int
|
||||||
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
|
det_bk(k) = psidet(k,1,index_det_save(i))
|
||||||
|
enddo
|
||||||
|
do k=1,N_int2
|
||||||
|
psi_det_save(k,1,i) = det_8(k)
|
||||||
|
enddo
|
||||||
|
do k=1,N_int
|
||||||
|
det_bk(k) = psidet(k,2,index_det_save(i))
|
||||||
|
enddo
|
||||||
|
do k=1,N_int2
|
||||||
|
psi_det_save(k,2,i) = det_8(k)
|
||||||
|
enddo
|
||||||
enddo
|
enddo
|
||||||
enddo
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
||||||
do k = 1, nstates
|
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
|
||||||
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
deallocate (psi_det_save)
|
||||||
enddo
|
|
||||||
do k=1,nstates
|
|
||||||
do i=1,ndetsave
|
|
||||||
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
|
||||||
enddo
|
|
||||||
enddo
|
|
||||||
|
|
||||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
allocate (psi_coef_save(ndetsave,nstates))
|
||||||
call write_int(6,ndet,'Saved determinants')
|
double precision :: accu_norm(nstates)
|
||||||
deallocate (psi_coef_save)
|
accu_norm = 0.d0
|
||||||
|
do k=1,nstates
|
||||||
|
do i=1,ndetsave
|
||||||
|
accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
|
||||||
|
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do k = 1, nstates
|
||||||
|
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
||||||
|
enddo
|
||||||
|
do k=1,nstates
|
||||||
|
do i=1,ndetsave
|
||||||
|
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||||
|
deallocate (psi_coef_save)
|
||||||
|
|
||||||
|
allocate (psi_coef_save(ndet_qp_edit,nstates))
|
||||||
|
accu_norm = 0.d0
|
||||||
|
do k=1,nstates
|
||||||
|
do i=1,ndet_qp_edit
|
||||||
|
accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
|
||||||
|
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do k = 1, nstates
|
||||||
|
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
|
||||||
|
enddo
|
||||||
|
do k=1,nstates
|
||||||
|
do i=1,ndet_qp_edit
|
||||||
|
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||||
|
deallocate (psi_coef_save)
|
||||||
|
|
||||||
|
call write_int(6,ndet,'Saved determinants')
|
||||||
|
endif
|
||||||
end
|
end
|
||||||
|
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -53,7 +53,17 @@ subroutine occ_pattern_to_dets(o,d,sze,n_alpha,Nint)
|
||||||
use bitmasks
|
use bitmasks
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! Generate all possible determinants for a give occ_pattern
|
! Generate all possible determinants for a given occ_pattern
|
||||||
|
!
|
||||||
|
! Input :
|
||||||
|
! o : occupation pattern : (doubly occupied, singly occupied)
|
||||||
|
! sze : Number of produced determinants, computed by `occ_pattern_to_dets_size`
|
||||||
|
! n_alpha : Number of $\alpha$ electrons
|
||||||
|
! Nint : N_int
|
||||||
|
!
|
||||||
|
! Output:
|
||||||
|
! d : determinants
|
||||||
|
!
|
||||||
END_DOC
|
END_DOC
|
||||||
integer ,intent(in) :: Nint
|
integer ,intent(in) :: Nint
|
||||||
integer ,intent(in) :: n_alpha ! Number of alpha electrons
|
integer ,intent(in) :: n_alpha ! Number of alpha electrons
|
||||||
|
|
|
||||||
15
src/dft_utils_in_r/kin_dens.irp.f
Normal file
15
src/dft_utils_in_r/kin_dens.irp.f
Normal file
|
|
@ -0,0 +1,15 @@
|
||||||
|
BEGIN_PROVIDER [double precision, kinetic_density_generalized, (n_points_final_grid)]
|
||||||
|
implicit none
|
||||||
|
integer :: i,j,m,i_point
|
||||||
|
kinetic_density_generalized = 0.d0
|
||||||
|
do i_point = 1, n_points_final_grid
|
||||||
|
do i = 1, mo_num
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, 3
|
||||||
|
kinetic_density_generalized(i_point) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i_point) * mos_grad_in_r_array_tranp(m,i,i_point) * one_e_dm_mo_for_dft(j,i,1)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
@ -22,6 +22,7 @@
|
||||||
|
|
||||||
|
|
||||||
BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)]
|
BEGIN_PROVIDER[double precision, mos_grad_in_r_array,(mo_num,n_points_final_grid,3)]
|
||||||
|
&BEGIN_PROVIDER[double precision, mos_grad_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
|
! mos_grad_in_r_array(i,j,k) = value of the kth component of the gradient of ith mo on the jth grid point
|
||||||
|
|
@ -35,8 +36,37 @@
|
||||||
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)
|
||||||
enddo
|
enddo
|
||||||
|
integer :: i,j
|
||||||
|
do i = 1, n_points_final_grid
|
||||||
|
do j = 1, mo_num
|
||||||
|
do m = 1, 3
|
||||||
|
mos_grad_in_r_array_tranp(m,j,i) = mos_grad_in_r_array(j,i,m)
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
|
||||||
|
&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
|
||||||
|
implicit none
|
||||||
|
integer :: i,m,j
|
||||||
|
alpha_dens_kin_in_r = 0.d0
|
||||||
|
beta_dens_kin_in_r = 0.d0
|
||||||
|
do i = 1, n_points_final_grid
|
||||||
|
do j = 1, elec_alpha_num
|
||||||
|
do m = 1, 3
|
||||||
|
alpha_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
do j = 1, elec_beta_num
|
||||||
|
do m = 1, 3
|
||||||
|
beta_dens_kin_in_r(i) += 0.5d0 * mos_grad_in_r_array_tranp(m,j,i)**2.d0
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
enddo
|
||||||
|
|
||||||
|
END_PROVIDER
|
||||||
|
|
||||||
BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)]
|
BEGIN_PROVIDER[double precision, mos_lapl_in_r_array,(mo_num,n_points_final_grid,3)]
|
||||||
implicit none
|
implicit none
|
||||||
BEGIN_DOC
|
BEGIN_DOC
|
||||||
|
|
|
||||||
|
|
@ -35,11 +35,8 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
|
||||||
include 'constants.include.F'
|
include 'constants.include.F'
|
||||||
|
|
||||||
! Input variables
|
! Input variables
|
||||||
|
|
||||||
double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2
|
double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2
|
||||||
|
|
||||||
! Local variables
|
! Local variables
|
||||||
|
|
||||||
double precision :: a,b,c,d,c_f,omega,delta
|
double precision :: a,b,c,d,c_f,omega,delta
|
||||||
double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom
|
double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom
|
||||||
double precision :: thr,huge_num,rho_inv
|
double precision :: thr,huge_num,rho_inv
|
||||||
|
|
@ -47,8 +44,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
|
||||||
double precision :: tmp1,tmp2,tmp3,tmp4
|
double precision :: tmp1,tmp2,tmp3,tmp4
|
||||||
double precision :: big1,big2,big3
|
double precision :: big1,big2,big3
|
||||||
|
|
||||||
! Output variables
|
|
||||||
|
|
||||||
|
|
||||||
! Constants of the LYP correlation functional
|
! Constants of the LYP correlation functional
|
||||||
|
|
||||||
|
|
@ -57,15 +52,25 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
|
||||||
c = 0.2533d0
|
c = 0.2533d0
|
||||||
d = 0.349d0
|
d = 0.349d0
|
||||||
|
|
||||||
thr = 1d-10
|
ec_lyp_88 = 0.d0
|
||||||
|
|
||||||
|
thr = 1d-15
|
||||||
huge_num = 1.d0/thr
|
huge_num = 1.d0/thr
|
||||||
|
if(dabs(rho_a).lt.thr)then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
|
if(dabs(rho_b).lt.thr)then
|
||||||
|
return
|
||||||
|
endif
|
||||||
|
|
||||||
if(rho.lt.0.d0)then
|
if(rho.lt.0.d0)then
|
||||||
print*,'pb !! rho.lt.0.d0'
|
print*,'pb !! rho.lt.0.d0'
|
||||||
stop
|
stop
|
||||||
endif
|
endif
|
||||||
rho_13 = rho**(1d0/3d0)
|
|
||||||
rho_113 = rho**(11d0/3d0)
|
rho_13 = rho**(1.d0/3.d0)
|
||||||
|
rho_113 = rho**(11.d0/3.d0)
|
||||||
|
|
||||||
if(dabs(rho_13) < thr) then
|
if(dabs(rho_13) < thr) then
|
||||||
rho_inv_13 = huge_num
|
rho_inv_13 = huge_num
|
||||||
|
|
@ -76,13 +81,13 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
|
||||||
if (dabs(rho_113) < thr) then
|
if (dabs(rho_113) < thr) then
|
||||||
rho_inv_113 = huge_num
|
rho_inv_113 = huge_num
|
||||||
else
|
else
|
||||||
rho_inv_113 = 1d0/rho_113
|
rho_inv_113 = 1.d0/rho_113
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (dabs(rho) < thr) then
|
if (dabs(rho) < thr) then
|
||||||
rho_inv = huge_num
|
rho_inv = huge_num
|
||||||
else
|
else
|
||||||
rho_inv = 1d0/rho
|
rho_inv = 1.d0/rho
|
||||||
endif
|
endif
|
||||||
|
|
||||||
! Useful quantities to predefine
|
! Useful quantities to predefine
|
||||||
|
|
@ -90,21 +95,21 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
|
||||||
denom = 1d0/(1d0 + d*rho_inv_13)
|
denom = 1d0/(1d0 + d*rho_inv_13)
|
||||||
omega = rho_inv_113*exp(-c*rho_inv_13)*denom
|
omega = rho_inv_113*exp(-c*rho_inv_13)*denom
|
||||||
delta = c*rho_inv_13 + d*rho_inv_13*denom
|
delta = c*rho_inv_13 + d*rho_inv_13*denom
|
||||||
c_f = 0.3d0*(3d0*pi*pi)**(2d0/3d0)
|
c_f = 0.3d0*(3.d0*pi*pi)**(2.d0/3.d0)
|
||||||
|
|
||||||
rho_2 = rho *rho
|
rho_2 = rho *rho
|
||||||
rho_a_2 = rho_a*rho_a
|
rho_a_2 = rho_a*rho_a
|
||||||
rho_b_2 = rho_b*rho_b
|
rho_b_2 = rho_b*rho_b
|
||||||
|
|
||||||
cst_2_113 = 2d0**(11d0/3d0)
|
cst_2_113 = 2.d0**(11.d0/3.d0)
|
||||||
cst_8_3 = 8d0/3d0
|
cst_8_3 = 8.d0/3.d0
|
||||||
|
|
||||||
! first term in the equation (2) of Preuss CPL, 1989
|
! first term in the equation (2) of Preuss CPL, 1989
|
||||||
|
|
||||||
big1 = 4d0*denom*rho_a*rho_b*rho_inv
|
big1 = 4.d0*denom*rho_a*rho_b*rho_inv
|
||||||
|
|
||||||
tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3)
|
tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3)
|
||||||
tmp2 = (47d0/18d0 - 7d0/18d0*delta)*grad_rho_2
|
tmp2 = (47.d0/18.d0 - 7.d0/18.d0*delta)*grad_rho_2
|
||||||
tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2)
|
tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2)
|
||||||
tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2)
|
tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2)
|
||||||
big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4)
|
big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4)
|
||||||
|
|
@ -114,7 +119,6 @@ double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,gr
|
||||||
tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2)
|
tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2)
|
||||||
big3 = tmp1 + tmp2 + tmp3
|
big3 = tmp1 + tmp2 + tmp3
|
||||||
|
|
||||||
|
|
||||||
ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3
|
ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3
|
||||||
|
|
||||||
end
|
end
|
||||||
|
|
|
||||||
100
src/dft_utils_one_e/ec_scan.irp.f
Normal file
100
src/dft_utils_one_e/ec_scan.irp.f
Normal 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
|
||||||
|
|
@ -36,24 +36,24 @@ function run_stoch() {
|
||||||
[[ -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 -199.30496 1.e-4
|
run_stoch -199.30486 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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-5
|
run -56.244753429144986 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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-5
|
run -130.459020029816 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "HCO" { # 12.2868s
|
@test "HCO" { # 12.2868s
|
||||||
qp set_file hco.ezfio
|
qp set_file hco.ezfio
|
||||||
run -113.297494345682 2.e-05
|
run -113.297494345682 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "H2O2" { # 12.9214s
|
@test "H2O2" { # 12.9214s
|
||||||
|
|
@ -65,82 +65,82 @@ function run_stoch() {
|
||||||
@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 -100.214185815312 1.e-5
|
run -100.212829869715 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 2.e-5
|
run -76.2359268957699 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -534.546005867797 5.e-5
|
run -534.545881614967 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -26.0124797722154 1.e-5
|
run -26.0158153138924 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -398.859480581924 1.e-5
|
run -398.859168655255 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -75.6119887538831 1.e-05
|
run -75.6120779012574 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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-5
|
run -290.017539006762 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -115.205054063687 1.e-5
|
run -115.205941463667 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -5.57269434557089 2.e-05
|
run -5.57241217753818 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -40.2409059687324 2.e-5
|
run -40.2409678239136 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -559.170406471496 1.e-5
|
run -559.170272077166 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 5.e-5
|
run -41.5746738713298 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -12.3670840202635 2.e-5
|
run -12.3656179738175 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@test "N2" { # 18.0198s
|
@test "N2" { # 18.0198s
|
||||||
|
|
@ -154,14 +154,14 @@ function run_stoch() {
|
||||||
[[ -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 -111.367234092521 2.e-5
|
run -111.367332681559 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -187.969676381867 1.e-5
|
run -187.968599504402 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -169,13 +169,13 @@ 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 -1862.98610987882 1.e-05
|
run -1862.98614665139 1.e-04
|
||||||
}
|
}
|
||||||
|
|
||||||
@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 -93.0799328685679 2.e-5
|
run -93.0728641601823 1.e-4
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
|
||||||
|
|
@ -21,7 +21,7 @@ type: double precision
|
||||||
size: (nuclei.nucl_num,3)
|
size: (nuclei.nucl_num,3)
|
||||||
interface: ezfio
|
interface: ezfio
|
||||||
|
|
||||||
[disk_access_nuclear_repulsion]
|
[io_nuclear_repulsion]
|
||||||
doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
|
doc: Read/Write Nuclear Repulsion from/to disk [ Write | Read | None ]
|
||||||
type: Disk_access
|
type: Disk_access
|
||||||
interface: ezfio,provider,ocaml
|
interface: ezfio,provider,ocaml
|
||||||
|
|
|
||||||
|
|
@ -143,7 +143,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
||||||
END_DOC
|
END_DOC
|
||||||
|
|
||||||
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
|
PROVIDE mpi_master nucl_coord nucl_charge nucl_num
|
||||||
if (disk_access_nuclear_repulsion.EQ.'Read') then
|
if (io_nuclear_repulsion == 'Read') then
|
||||||
logical :: has
|
logical :: has
|
||||||
|
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
|
|
@ -194,7 +194,7 @@ BEGIN_PROVIDER [ double precision, nuclear_repulsion ]
|
||||||
call write_time(6)
|
call write_time(6)
|
||||||
call write_double(6,nuclear_repulsion,'Nuclear repulsion energy')
|
call write_double(6,nuclear_repulsion,'Nuclear repulsion energy')
|
||||||
|
|
||||||
if (disk_access_nuclear_repulsion.EQ.'Write') then
|
if (io_nuclear_repulsion == 'Write') then
|
||||||
if (mpi_master) then
|
if (mpi_master) then
|
||||||
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
|
||||||
endif
|
endif
|
||||||
|
|
|
||||||
|
|
@ -24,6 +24,7 @@ subroutine routine
|
||||||
implicit none
|
implicit none
|
||||||
integer :: i,k
|
integer :: i,k
|
||||||
integer :: degree
|
integer :: degree
|
||||||
|
call print_energy_components
|
||||||
do i = 1, N_det
|
do i = 1, N_det
|
||||||
print *, 'Determinant ', i
|
print *, 'Determinant ', i
|
||||||
call debug_det(psi_det(1,1,i),N_int)
|
call debug_det(psi_det(1,1,i),N_int)
|
||||||
|
|
|
||||||
Loading…
Reference in New Issue
Block a user