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Merge pull request #48 from QuantumPackage/master 

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Anthony Scemama 2019-06-11 11:53:47 +02:00 committed by GitHub
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96
CITATION.cff
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@ -1,32 +1,100 @@
# YAML 1.2
# Metadata for citation of this software according to the CFF format (https://citation-file-format.github.io/)
cff-version: 1.0.3
message: If you use this software, please cite it using these metadata.
message: "If you use this software, please cite it using these metadata."
title: Quantum Package
doi: 10.5281/zenodo.825872
doi: 10.1021/acs.jctc.9b00176
authors:
- given-names: Anthony
family-names: Scemama
affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
- given-names: Yann
family-names: Garniron
affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
- given-names: Michel
family-names: Caffarel
affiliation: Laboratoire de Chimie et Physique Quantiques / CNRS
affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Thomas
family-names: Applencourt
affiliation: Argonne National Lab
affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
- given-names: Kevin
family-names: Gasperich
affiliation: Argonne National Lab
affiliation: Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, United States
- given-names: Anouar
family-names: Benali
affiliation: Argonne National Lab
affiliation: Computational Science Division, Argonne National Laboratory, Argonne, Illinois 60439, United States
- given-names: Anthony
family-names: Ferté
affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Julien
family-names: Paquier
affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Barthélémy
family-names: Pradines
affiliation: Institut des Sciences du Calcul et des Données, Sorbonne Université, F-75005 Paris, France
- given-names: Roland
family-names: Assaraf
affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Peter
family-names: Reinhardt
affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Julien
family-names: Toulouse
affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Pierrette
family-names: Barbaresco
affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
- given-names: Nicolas
family-names: Renon
affiliation: CALMIP, Université de Toulouse, CNRS, INPT, INSA, UPS, UMS 3667, Toulouse, France
- given-names: Grégoire
family-names: David
affiliation: Aix-Marseille Univ, CNRS, ICR, Marseille, France
- given-names: Jean-Paul
family-names: Malrieu
affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Mickaël
family-names: Véril
affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Michel
family-names: Caffarel
affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Pierre-François
family-names: Loos
affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
- given-names: Emmanuel
family-names: Giner
affiliation: Laboratoire de Chimie Theorique / CNRS
affiliation: Laboratoire de Chimie Théorique, Sorbonne Université, CNRS, Paris, France
- given-names: Anthony
family-names: Scemama
affiliation: Laboratoire de Chimie et Physique Quantiques (UMR 5626), Université de Toulouse, CNRS, UPS, Toulouse, France
abstract: "Quantum chemistry is a discipline which relies heavily on very
expensive numerical computations. The scaling of correlated wave function
methods lies, in their standard implementation, between O(N^5) and O(exp(N)),
where N is proportional to the system size. Therefore, performing accurate
calculations on chemically meaningful systems requires (i) approximations that
can lower the computational scaling and (ii) efficient implementations that
take advantage of modern massively parallel architectures. Quantum Package is
an open-source programming environment for quantum chemistry specially designed
for wave function methods. Its main goal is the development of
determinant-driven selected configuration interaction (sCI) methods and
multireference second-order perturbation theory (PT2). The determinant-driven
framework allows the programmer to include any arbitrary set of determinants in
the reference space, hence providing greater methodological freedom. The sCI
method implemented in Quantum Package is based on the CIPSI (Configuration
Interaction using a Perturbative Selection made Iteratively) algorithm which
complements the variational sCI energy with a PT2 correction. Additional
external plugins have been recently added to perform calculations with
multireference coupled cluster theory and range-separated density-functional
theory. All the programs are developed with the IRPF90 code generator, which
simplifies collaborative work and the development of new features. Quantum
Package strives to allow easy implementation and experimentation of new
methods, while making parallel computation as simple and efficient as possible
on modern supercomputer architectures. Currently, the code enables, routinely,
to realize runs on roughly 2 000 CPU cores, with tens of millions of
determinants in the reference space. Moreover, we have been able to push up to
12 288 cores in order to test its parallel efficiency. In the present
manuscript, we also introduce some key new developments: (i) a renormalized
second-order perturbative correction for efficient extrapolation to the full CI
limit and (ii) a stochastic version of the CIPSI selection performed
simultaneously to the PT2 calculation at no extra cost."
version: '2.0'
date-released: 2019-02-11
url: https://quantumpackage.github.io/qp2/
date-released: 2019-05-13
repository-code: https://github.com/QuantumPackage/qp2
keywords: [ "computational chemistry", "configuration interaction", "cipsi", "perturbation theory" ]
license: AGPL-3.0-or-later

53
INSTALL.rst
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@ -45,6 +45,8 @@ Requirements
- |ZeroMQ| : networking library
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
- |OCaml| compiler with |OPAM| package manager
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
- `libcap https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git`_ : POSIX capabilities required by Bubblewrap
- |Ninja| : a parallel build system
@ -86,6 +88,8 @@ The following packages are supported by the :command:`configure` installer:
* zeromq
* f77zmq
* gmp
* libcap
* bwrap
* ocaml ( :math:`\approx` 10 minutes)
* ezfio
* docopt
@ -243,6 +247,55 @@ With Debian or Ubuntu, you can use
sudo apt install libgmp-dev
libcap
------
Libcap is a library for getting and setting POSIX.1e draft 15 capabilities.
* Download the latest version of libcap here:
`<https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz>`_
and move it in the :file:`${QP_ROOT}/external` directory
* Extract the archive, go into the :file:`libcap-*/libcap` directory and run
the following command
.. code:: bash
prefix=$QP_ROOT make install
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install libcap-dev
Bubblewrap
----------
Bubblewrap is an unprivileged sandboxing tool.
* Download Bubblewrap here:
`<https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz>`_
and move it in the :file:`${QP_ROOT}/external` directory
* Extract the archive, go into the :file:`bubblewrap-*` directory and run
the following commands
.. code:: bash
./configure --prefix=$QP_ROOT && make -j 8
make install-exec-am
With Debian or Ubuntu, you can use
.. code:: bash
sudo apt install bubblewrap
OCaml
-----

22
README.md
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@ -1,12 +1,28 @@
# Quantum Package 2.0
<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
*Quantum package 2.0: an open-source determinant-driven suite of programs*\
[*Quantum package 2.0: an open-source determinant-driven suite of programs*](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00176)\
Y. Garniron, K. Gasperich, T. Applencourt, A. Benali, A. Ferté, J. Paquier, B. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, P. Barbaresco, N. Renon, G. David, J. P. Malrieu, M. Véril, M. Caffarel, P. F. Loos, E. Giner and A. Scemama\
J. Chem. Theory Comput., 15:6, 3591--3609, (2019)\
https://arxiv.org/abs/1902.08154
![QP](https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png)
```
@article{doi:10.1021/acs.jctc.9b00176,
author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Ferté, Anthony and Paquier, Julien and Pradines, Barthélémy and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Grégoire and Malrieu, Jean-Paul and Véril, Mickaël and Caffarel, Michel and Loos, Pierre-François and Giner, Emmanuel and Scemama, Anthony},
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
journal = {Journal of Chemical Theory and Computation},
volume = {15},
number = {6},
pages = {3591-3609},
year = {2019},
doi = {10.1021/acs.jctc.9b00176},
note ={PMID: 31082265},
URL = { https://doi.org/10.1021/acs.jctc.9b00176 },
eprint = { https://doi.org/10.1021/acs.jctc.9b00176 }
}
```
# Getting started

29
bin/qp_plugins
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@ -6,6 +6,7 @@ Usage:
qp_plugins download <url> [-n <name>]
qp_plugins install <name>...
qp_plugins uninstall <name>
qp_plugins update [-r <repo>]
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
Options:
@ -23,6 +24,8 @@ Options:
uninstall Uninstall a plugin
update Update the repository
create
-n --name=<name> Create a new plugin named <name>
-r --repository=<repo> Name of the repository in which to create the plugin
@ -89,16 +92,19 @@ def save_new_module(path, l_child):
end
""")
def get_repositories():
l_result = [f for f in os.listdir(QP_PLUGINS) \
if f not in [".gitignore", "local"] ]
return sorted(l_result)
def main(arguments):
"""Main function"""
arguments["<name>"] = [os.path.normpath(name) for name in arguments["<name>"]]
if arguments["list"]:
if arguments["--repositories"]:
l_result = [f for f in os.listdir(QP_PLUGINS) \
if f not in [".gitignore", "local"] ]
for repo in sorted(l_result):
for repo in get_repositories():
print repo
else:
@ -138,6 +144,7 @@ def main(arguments):
for module in sorted(l_result):
print "%-30s %-30s"%(module, repo_of_plugin[module])
if arguments["create"]:
m_instance = ModuleHandler([QP_SRC])
@ -306,6 +313,20 @@ def main(arguments):
print "%s is a core module which can't be removed" % module
elif arguments["update"]:
if arguments["--repository"]:
l_repositories = [ arguments["--repository"] ]
else:
l_repositories = get_repositories()
for repo in l_repositories:
print "Updating ", repo
os.chdir(os.path.join(QP_PLUGINS,repo))
git_cmd=["git", "pull"]
subprocess.check_call(git_cmd)
if __name__ == '__main__':
ARG = docopt(__doc__)
main(ARG)

78
bin/qp_set_frozen_core
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@ -6,17 +6,39 @@ Automatically finds n, the number of core electrons. Calls qp_set_mo_class
setting all MOs as Active, except the n/2 first ones which are set as Core.
If pseudo-potentials are used, all the MOs are set as Active.
For elements on the right of the periodic table, qp_set_frozen_core will work
as expected. But for elements on the left, a small core will be chosen. For
example, a Carbon atom will have 2 core electrons, but a Lithium atom will have
zero.
Usage:
qp_set_frozen_core [-q|--query] EZFIO_DIR
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
Options:
-q --query Prints in the standard output the number of frozen MOs
-l --large Use a small core
-s --small Use a large core
Default numbers of frozen electrons:
========== ========= ======= =======
Range Default Small Large
========== ========= ======= =======
H -> He 0 0 0
Li -> Be 0 0 2
B -> Ne 2 2 2
Na -> Mg 2 2 10
Al -> Ar 10 2 10
K -> Ca 10 10 18
Sc -> Zn 10 10 18
Ga -> Kr 18 10 18
Rb -> Sr 18 18 36
Y -> Cd 18 18 36
In -> Xe 36 18 36
Cs -> Ba 36 36 54
La -> Hg 36 36 54
Tl -> Rn 54 36 54
Fr -> Ra 54 54 86
Ac -> Cn 54 54 86
Nh -> Og 86 54 86
========== ========= ======= =======
"""
@ -46,16 +68,36 @@ def main(arguments):
except:
do_pseudo = False
if not do_pseudo:
for charge in ezfio.nuclei_nucl_charge:
if charge < 5:
pass
elif charge < 13:
n_frozen += 1
elif charge < 31:
n_frozen += 5
else:
n_frozen += 9
if arguments["--large"]:
for charge in ezfio.nuclei_nucl_charge:
if charge <= 2: pass
elif charge <= 10: n_frozen += 1
elif charge <= 18: n_frozen += 5
elif charge <= 36: n_frozen += 9
elif charge <= 54: n_frozen += 18
elif charge <= 86: n_frozen += 27
elif charge <= 118: n_frozen += 43
elif arguments["--small"]:
if charge <= 4: pass
elif charge <= 18: n_frozen += 1
elif charge <= 36: n_frozen += 5
elif charge <= 54: n_frozen += 9
elif charge <= 86: n_frozen += 18
elif charge <= 118: n_frozen += 27
else: # default
for charge in ezfio.nuclei_nucl_charge:
if charge <= 4: pass
elif charge <= 12: n_frozen += 1
elif charge <= 30: n_frozen += 5
elif charge <= 48: n_frozen += 9
elif charge <= 80: n_frozen += 18
elif charge <= 112: n_frozen += 27
mo_num = ezfio.mo_basis_mo_num
@ -65,10 +107,10 @@ def main(arguments):
if n_frozen == 0:
os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
(mo_num, sys.argv[1]))
(mo_num, filename))
else:
os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
(n_frozen, n_frozen+1, mo_num, sys.argv[1]))
(n_frozen, n_frozen+1, mo_num, filename))

79
bin/qp_set_frozen_large_core Executable file
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@ -0,0 +1,79 @@
#!/usr/bin/env python2
"""
Automatically finds n, the number of core electrons. Calls qp_set_mo_class
setting all MOs as Active, except the n/2 first ones which are set as Core.
If pseudo-potentials are used, all the MOs are set as Active.
Usage:
qp_set_frozen_core [-q|--query] EZFIO_DIR
Options:
-q --query Prints in the standard output the number of frozen MOs
"""
import os
import sys
import os.path
try:
import qp_path
except ImportError:
print "source .quantum_package.rc"
raise
from docopt import docopt
from ezfio import ezfio
def main(arguments):
"""Main function"""
filename = arguments["EZFIO_DIR"]
ezfio.set_filename(filename)
n_frozen = 0
try:
do_pseudo = ezfio.pseudo_do_pseudo
except:
do_pseudo = False
if not do_pseudo:
for charge in ezfio.nuclei_nucl_charge:
if charge <= 2:
pass
elif charge <= 10:
n_frozen += 1
elif charge <= 18:
n_frozen += 5
elif charge <= 36:
n_frozen += 9
elif charge <= 54:
n_frozen += 18
elif charge <= 86:
n_frozen += 27
elif charge <= 118:
n_frozen += 43
mo_num = ezfio.mo_basis_mo_num
if arguments["--query"]:
print n_frozen
sys.exit(0)
if n_frozen == 0:
os.system("""qp_set_mo_class -a "[1-%d]" %s""" %
(mo_num, sys.argv[1]))
else:
os.system("""qp_set_mo_class -c "[1-%d]" -a "[%d-%d]" %s""" %
(n_frozen, n_frozen+1, mo_num, sys.argv[1]))
if __name__ == '__main__':
ARGUMENTS = docopt(__doc__)
main(ARGUMENTS)

71
bin/qp_tunnel Executable file
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@ -0,0 +1,71 @@
#!/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)

2
config/ifort_avx.cfg
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g
# Profiling flags
#################

4
config/ifort_avx_mpi.cfg
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@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
# -ftz : Flushes denormal results to zero
#
[OPT]
FCFLAGS : -xAVX -O2 -ip -ftz -g -traceback
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
FCFLAGS : -march=corei7 -O2 -ip -ftz
# Debugging flags

63
config/ifort_epyc.cfg Normal file
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@ -0,0 +1,63 @@
# Common flags
##############
#
# -mkl=[parallel|sequential] : Use the MKL library
# --ninja : Allow the utilisation of ninja. It is mandatory !
# --align=32 : Align all provided arrays on a 32-byte boundary
#
[COMMON]
FC : ifort -fpic
LAPACK_LIB : -mkl=parallel
IRPF90 : irpf90
IRPF90_FLAGS : --ninja --align=32
# Global options
################
#
# 1 : Activate
# 0 : Deactivate
#
[OPTION]
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
CACHE : 0 ; Enable cache_compile.py
OPENMP : 1 ; Append OpenMP flags
# Optimization flags
####################
#
# -xHost : Compile a binary optimized for the current architecture
# -O2 : O3 not better than O2.
# -ip : Inter-procedural optimizations
# -ftz : Flushes denormal results to zero
#
[OPT]
FC : -traceback
FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g
# Profiling flags
#################
#
[PROFILE]
FC : -p -g
FCFLAGS : -march=core-avx2 -O2 -ip -ftz
# Debugging flags
#################
#
# -traceback : Activate backtrace on runtime
# -fpe0 : All floating point exaceptions
# -C : Checks uninitialized variables, array subscripts, etc...
# -g : Extra debugging information
# -xSSE2 : Valgrind needs a very simple x86 executable
#
[DEBUG]
FC : -g -traceback
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
# OpenMP flags
#################
#
[OPENMP]
FC : -qopenmp
IRPF90_FLAGS : --openmp

47
configure vendored
View File

@ -175,7 +175,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
fi
if [[ ${PACKAGES} = all ]] ; then
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp ocaml ezfio docopt resultsFile bats"
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
fi
@ -206,6 +206,32 @@ EOF
make install
EOF
elif [[ ${PACKAGE} = libcap ]] ; then
download \
"https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz" \
"${QP_ROOT}"/external/libcap.tar.gz
execute << EOF
cd "\${QP_ROOT}"/external
tar --gunzip --extract --file libcap.tar.gz
rm libcap.tar.gz
cd libcap-*/libcap
prefix=$QP_ROOT make install
EOF
elif [[ ${PACKAGE} = bwrap ]] ; then
download \
"https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz" \
"${QP_ROOT}"/external/bwrap.tar.xz
execute << EOF
cd "\${QP_ROOT}"/external
tar --xz --extract --file bwrap.tar.xz
rm bwrap.tar.xz
cd bubblewrap*
./configure --prefix=$QP_ROOT && make -j 8
make install-exec-am
EOF
elif [[ ${PACKAGE} = irpf90 ]] ; then
@ -276,7 +302,7 @@ EOF
rm ${QP_ROOT}/external/opam_installer.sh
source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
${QP_ROOT}/bin/opam init --disable-sandboxing --verbose --yes
${QP_ROOT}/bin/opam init --verbose --yes
eval $(${QP_ROOT}/bin/opam env)
opam install -y ${OCAML_PACKAGES} || exit 1
@ -290,8 +316,7 @@ EOF
| sh \${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
\${QP_ROOT}/bin/opam init --disable-sandboxing --verbose \
--yes
\${QP_ROOT}/bin/opam init --verbose --yes
eval \$(\${QP_ROOT}/bin/opam env)
opam install -y \${OCAML_PACKAGES} || exit 1
EOF
@ -388,7 +413,7 @@ if [[ ${ZEROMQ} = $(not_found) ]] ; then
fail
fi
F77ZMQ=$(find_lib -lzmq -lf77zmq)
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
if [[ ${F77ZMQ} = $(not_found) ]] ; then
error "Fortran binding of ZeroMQ (f77zmq) is not installed."
fail
@ -400,6 +425,18 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
fail
fi
BWRAP=$(find_exe bwrap)
if [[ ${BWRAP} = $(not_found) ]] ; then
error "Bubblewrap (bwrap) is not installed."
fail
fi
LIBCAP=$(find_lib -lcap)
if [[ ${LIBCAP} = $(not_found) ]] ; then
error "Libcap (libcap) is not installed."
fail
fi
OPAM=$(find_exe opam)
if [[ ${OPAM} = $(not_found) ]] ; then
error "OPAM (ocaml) package manager is not installed."

12
data/basis/00_README.rst
View File

@ -263,4 +263,16 @@ vtz_mclean-chandler 'McLean/Chandler VTZ' VTZ Vale
vtzp_binning-curtiss 'Binning/Curtiss VTZP' VTZP Valence Triple Zeta + Polarization
wachters+f 'Wachters+f' VDZP Valence Double Zeta + Polarization on All Atoms
aug-cc-pvdz_ecp_ncsu 'aug-cc-pvdz ecp ncsu' augmented cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvtz_ecp_ncsu 'aug-cc-pvtz ecp ncsu' augmented cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pvqz_ecp_ncsu 'aug-cc-pvqz ecp ncsu' augmented cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
aug-cc-pv5z_ecp_ncsu 'aug-cc-pv5z ecp ncsu' augmented cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvdz_ecp_ncsu 'cc-pvdz ecp ncsu' cc-pvDz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvtz_ecp_ncsu 'cc-pvtz ecp ncsu' cc-pvTz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pvqz_ecp_ncsu 'cc-pvqz ecp ncsu' cc-pvQz basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
cc-pv5z_ecp_ncsu 'cc-pv5z ecp ncsu' cc-pv5z basis set designed for the NCSU ECP found in https://pseudopotentiallibrary.org/
# ; vim::nowrap

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data/pseudo/ncsu
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@ -1,56 +1,46 @@
H GEN 0 1
3
-10.851924053 2 21.7769665504
1.0 1 21.2435950826
21.2435950826 3 21.2435950826
1.00000000000000 1 21.24359508259891
21.24359508259891 3 21.24359508259891
-10.85192405303825 2 21.77696655044365
1
0.0 2 1.0
0.00000000000000 2 1.000000000000000
C GEN 2 1
B GEN 2 1
3
4.0 1 14.43502
57.74008 3 8.39889
-25.81955 2 7.38188
3.00000 1 31.49298
94.47895 3 22.56509
-9.74800 2 8.64669
1
52.13345 2 7.76079
20.74800 2 4.06246
Cl GEN 10 2
C GEN 2 1
3
7.0 1 22.71655173
159.01586213 3 78.57185685
-15.6531065 2 7.47352436
2
6.50888648 2 17.23708573
46.763467 2 4.31148447
2
2.9946477 2 11.38275704
28.0170341 2 3.83218762
4.00000 1 14.43502
57.74008 3 8.39889
-25.81955 2 7.38188
1
52.13345 2 7.76079
Co GEN 10 2
4
17.0 1 24.7400138129
420.580234819 3 23.5426031368
-194.630579018 2 24.0406241364
-2.94301943013 2 10.237411369
N GEN 2 1
6
3.25000 1 12.91881
1.75000 1 9.22825
41.98612 3 12.96581
16.14945 3 8.05477
-26.09522 2 12.54876
-10.32626 2 7.53360
2
270.86974114 2 23.0205711168
54.1910212498 2 10.9219568474
2
200.63032558 2 25.3244045243
38.9480947892 2 10.6533915029
34.77692 2 9.41609
15.20330 2 8.16694
Cr GEN 10 2
4
14.0 1 18.2809107439
255.932750414 3 17.0980065531
-132.018263171 2 16.7226727605
-0.773887613451 2 5.02865105891
2
219.481462096 2 16.9007876081
28.079331766 2 7.33662150761
2
139.983968717 2 17.3197451654
19.5483578632 2 6.92409757503
O GEN 2 1
3
6.000000 1 12.30997
73.85984 3 14.76962
-47.87600 2 13.71419
1
85.86406 2 13.65512
F GEN 2 1
3
@ -60,124 +50,214 @@ F GEN 2 1
1
51.3934743997 2 11.3903478843
Fe GEN 10 2
4
16.0 1 23.2209171361
371.534674178 3 23.5471467972
-181.226034452 2 23.4725634461
-2.3730523614 2 9.85238815041
2
277.500325475 2 22.2106269743
46.2049558527 2 9.51515800919
2
194.998750566 2 24.5700087185
31.6794513291 2 8.86648776669
Mn GEN 10 2
4
15.0 1 21.9061889166
328.592833748 3 21.3460106503
-162.049880237 2 21.2709151562
-1.85679609726 2 7.90771171833
2
244.669998154 2 18.9263045646
33.5399867643 2 8.31114792811
2
162.350195446 2 20.162449313
24.1593874179 2 7.79269955633
Ni GEN 10 2
4
18.0 1 37.839331506
681.107967108 3 23.875701156
-173.162219465 2 19.8803935987
0.34274858261 2 3.56565870195
2
91.6513902571 2 13.545098213
331.659352198 2 27.7907700999
2
7.5147228016 2 6.46792786898
265.586894944 2 23.6921476759
O GEN 2 1
Na GEN 10 2
3
6.0 1 12.30997
73.85984 3 14.76962
-47.876 2 13.71419
1
85.86406 2 13.65512
1.000000 1 4.311678
4.311678 3 1.925689
-2.083137 2 1.549498
2
6.234064 2 5.377666
9.075931 2 1.408414
2
3.232724 2 1.379949
2.494079 2 0.862453
Mg GEN 10 2
3
2.000000 1 6.048538
12.097075 3 2.796989
-17.108313 2 2.547408
2
6.428631 2 5.936017
14.195491 2 1.592891
2
3.315069 2 1.583969
4.403025 2 1.077297
Al GEN 2 1
3
11.000000 1 11.062056
121.682619 3 12.369778
-82.624567 2 11.965444
2
25.157259 2 81.815564
113.067525 2 24.522883
Si GEN 10 2
3
4.000000 1 5.168316
20.673264 3 8.861690
-14.818174 2 3.933474
2
14.832760 2 9.447023
26.349664 2 2.553812
2
7.621400 2 3.660001
10.331583 2 1.903653
P GEN 2 1
3
13.000000 1 15.073300
195.952906 3 18.113176
-117.611086 2 17.371539
2
25.197230 2 101.982019
189.426261 2 37.485881
S GEN 2 1
3
14.00000000 1 17.46806994
244.55297916 3 16.40396851
-128.37752591 2 16.71429998
14.000000 1 17.977612
251.686565 3 20.435964
-135.538891 2 19.796579
2
30.00006536 2 54.87912854
125.50010056 2 31.32968867
25.243283 2 111.936344
227.060768 2 43.941844
Cl GEN 2 1
3
15.000000 1 22.196266
332.943994 3 26.145117
-161.999982 2 25.015118
2
26.837357 2 124.640433
277.296696 2 52.205433
Ar GEN 2 1
3
16.000000 1 23.431337
374.901386 3 26.735872
-178.039517 2 26.003325
2
25.069215 2 135.620522
332.151842 2 60.471053
Sc GEN 10 2
4
11.0 1 16.0484863686
176.533350054 3 14.07764439
-83.673420518 2 11.993486653
0.331064789149 2 3.75115298216
11.00000000 1 16.02394388
176.26338271 3 14.08647403
-83.68149599 2 11.93985121
0.43282764 2 3.69440111
2
153.959870288 2 11.4712713921
14.9643185607 2 5.00756742752
153.96530175 2 11.49466541
14.93675657 2 5.01031394
2
97.2094454291 2 11.4449481137
10.8162163087 2 4.78509457131
97.21725690 2 11.45126730
10.81704018 2 4.76798446
Ti GEN 10 2
4
12.0 1 18.4136620219
220.963944263 3 15.9229241432
-94.2902582468 2 13.6500062314
0.0979114248227 2 5.0955521057
12.00000000 1 18.41366202
220.96394426 3 15.92292414
-94.29025824 2 13.65000623
0.09791142 2 5.09555210
2
173.946572359 2 12.7058061392
18.8376833381 2 6.11178551988
173.94657235 2 12.70580613
18.83768333 2 6.11178551
2
111.45672882 2 12.6409192965
11.1770268269 2 5.35437415684
111.45672882 2 12.64091929
11.17702682 2 5.35437415
V GEN 10 2
4
13.0 1 20.3216891426
264.181958854 3 19.5969804012
-115.292932083 2 17.3314734817
-0.662887260057 2 5.12320657929
13.00000000 1 20.32168914
264.18195885 3 19.59698040
-115.29293208 2 17.33147348
-0.66288726 2 5.12320657
2
195.567138911 2 15.1250215054
22.8864283476 2 6.2989891447
195.56713891 2 15.12502150
22.88642834 2 6.29898914
2
126.421195008 2 15.9385511327
16.0359712766 2 5.74006266866
126.42119500 2 15.93855113
16.03597127 2 5.74006266
Zn GEN 10 2
Cr GEN 10 2
4
20.0 1 35.8079761618
716.159523235 3 34.536460837
-204.683933235 2 28.6283017827
0.760266144617 2 7.9623968256
14.00000000 1 18.28091074
255.93275041 3 17.09800655
-132.01826317 2 16.72267276
-0.77388761 2 5.02865105
2
95.8764043739 2 14.6349869153
431.708043027 2 35.0214135667
219.48146209 2 16.90078760
28.07933176 2 7.33662150
2
74.0127004894 2 14.5742930415
313.577705639 2 42.2297923499
139.98396871 2 17.31974516
19.54835786 2 6.92409757
Mn GEN 10 2
4
15.00000000 1 21.91937433
328.79061500 3 21.35527127
-162.05172805 2 21.27162653
-1.82694272 2 7.93913962
2
244.66870492 2 18.92044965
33.54162717 2 8.32764757
2
162.35033685 2 20.17347020
24.17956695 2 7.80047874
Fe GEN 10 2
4
16.00000000 1 23.22091713
371.53467417 3 23.54714679
-181.22603445 2 23.47256344
-2.37305236 2 9.85238815
2
277.50032547 2 22.21062697
46.20495585 2 9.51515800
2
194.99875056 2 24.57000871
31.67945132 2 8.86648776
Co GEN 10 2
4
17.00000000 1 25.00124115
425.02109971 3 22.83490096
-195.48211282 2 23.47468155
-2.81572866 2 10.33794825
2
271.77708486 2 23.41427030
54.26461121 2 10.76931694
2
201.53430745 2 25.47446316
38.99231927 2 10.68404901
Ni GEN 10 2
4
18.000 1 2.82630001015327e+01
508.7340018275886 3 2.69360254587070e+01
-2.20099999296390e+02 2 2.70860075292970e+01
-2.13493270999809e+00 2 1.22130001295874e+01
2
3.21240002430625e+02 2 2.64320193944270e+01
6.03470084610628e+01 2 1.17489696842121e+01
2
2.36539998999428e+02 2 2.94929998193907e+01
4.43969887908906e+01 2 1.15569831458722e+01
Cu GEN 10 2
4
19.0 1 31.5381126304
599.224139977 3 31.0692553147
-244.689154841 2 30.5903586806
-1.2934952584 2 14.0514106386
19.00000000 1 31.53811263
599.22413997 3 31.06925531
-244.68915484 2 30.59035868
-1.29349525 2 14.05141063
2
66.2756081341 2 12.7723591969
370.71371825 2 29.355622426
370.71371824 2 29.35562242
66.27560813 2 12.77235919
2
49.7626505709 2 12.5247148487
271.662810283 2 33.5169454376
271.66281028 2 33.51694543
49.76265057 2 12.52471484
Zn GEN 10 2
4
20.00000000 1 35.80797616
716.15952323 3 34.53646083
-204.68393323 2 28.62830178
0.76026614 2 7.96239682
2
431.70804302 2 35.02141356
95.87640437 2 14.63498691
2
313.57770563 2 42.22979234
74.01270048 2 14.57429304

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22
docs/source/modules/ao_two_e_ints.rst
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@ -953,6 +953,7 @@ Subroutines / functions
Gets multiple AO bi-electronic integral from the AO map .
All i are retrieved for j,k,l fixed.
physicist convention : <ij|kl>
Needs:
@ -1224,6 +1225,8 @@ Subroutines / functions
subroutine two_e_integrals_index(i,j,k,l,i1)
Gives a unique index for i,j,k,l using permtuation symmetry.
i <-> k, j <-> l, and (i,k) <-> (j,l)
Called by:
@ -1255,7 +1258,7 @@ Subroutines / functions
* :c:data:`mo_integrals_erf_cache`
* :c:data:`mo_integrals_erf_map`
* :c:data:`mo_integrals_map`
* :c:func:`two_e_integrals_index_reverse`
* :c:func:`test`
.. c:function:: two_e_integrals_index_reverse:
@ -1268,6 +1271,15 @@ Subroutines / functions
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
Computes the 4 indices $i,j,k,l$ from a unique index $i_1$.
For 2 indices $i,j$ and $i \le j$, we have
$p = i(i-1)/2 + j$.
The key point is that because $j < i$,
$i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving
$i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$
and $j = p - i(i-1)/2$.
This rule is applied 3 times. First for the symmetry of the
pairs (i,k) and (j,l), and then for the symmetry within each pair.
Called by:
@ -1275,11 +1287,5 @@ Subroutines / functions
:columns: 3
* :c:data:`ao_two_e_integral_alpha`
Calls:
.. hlist::
:columns: 3
* :c:func:`two_e_integrals_index`
* :c:func:`test`

10
docs/source/modules/aux_quantities.rst
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@ -51,3 +51,13 @@ EZFIO parameters
Beta one body density matrix on the |MO| basis computed with the wave function
.. option:: data_one_e_dm_alpha_ao
Alpha one body density matrix on the |AO| basis computed with the wave function
.. option:: data_one_e_dm_beta_ao
Beta one body density matrix on the |AO| basis computed with the wave function

7
docs/source/modules/becke_numerical_grid.rst
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@ -241,6 +241,7 @@ Providers
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: final_weight_at_r
@ -339,6 +340,7 @@ Providers
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: grid_points_per_atom
@ -468,6 +470,7 @@ Providers
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: index_final_points_reverse
@ -532,6 +535,7 @@ Providers
* :c:data:`mos_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: m_knowles
@ -608,6 +612,7 @@ Providers
* :c:data:`mos_lapl_in_r_array`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
* :c:data:`pot_grad_x_alpha_ao_pbe`
* :c:data:`pot_grad_xc_alpha_ao_pbe`
* :c:data:`pot_scal_x_alpha_ao_pbe`
@ -749,6 +754,7 @@ Providers
* :c:data:`grid_points_per_atom`
* :c:data:`n_points_radial_grid`
* :c:data:`nucl_charge`
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_dist_inv`
* :c:data:`nucl_num`
@ -818,6 +824,7 @@ Subroutines / functions
* :c:data:`nucl_dist_inv`
* :c:data:`slater_bragg_type_inter_distance_ua`
* :c:data:`nucl_coord_transp`
* :c:data:`nucl_charge`
* :c:data:`nucl_num`

127
docs/source/modules/bitmask.rst
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@ -108,10 +108,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -150,8 +152,6 @@ Providers
* :c:data:`closed_shell_ref_bitmask`
* :c:data:`psi_cas`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
.. c:var:: closed_shell_ref_bitmask
@ -246,10 +246,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -374,10 +376,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -814,10 +818,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -943,10 +949,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1021,10 +1029,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1099,10 +1109,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1110,12 +1122,12 @@ Providers
.. c:var:: list_core_inact_act
File : :file:`bitmask/bitmasks.irp.f`
File : :file:`bitmask/core_inact_act_virt.irp.f`
.. code:: fortran
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
integer, allocatable :: list_core_inact_act_reverse (mo_num)
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
@ -1125,7 +1137,8 @@ Providers
:columns: 3
* :c:data:`list_inact`
* :c:data:`mo_num`
* :c:data:`n_core_inact_act_orb`
* :c:data:`n_core_orb`
* :c:data:`n_int`
* :c:data:`reunion_of_core_inact_act_bitmask`
@ -1134,12 +1147,12 @@ Providers
.. c:var:: list_core_inact_act_reverse
File : :file:`bitmask/bitmasks.irp.f`
File : :file:`bitmask/core_inact_act_virt.irp.f`
.. code:: fortran
integer, allocatable :: list_core_inact_act (n_core_inact_act_orb)
integer, allocatable :: list_core_inact_act_reverse (mo_num)
integer, allocatable :: list_core_inact_act_reverse (n_core_inact_act_orb)
@ -1149,7 +1162,8 @@ Providers
:columns: 3
* :c:data:`list_inact`
* :c:data:`mo_num`
* :c:data:`n_core_inact_act_orb`
* :c:data:`n_core_orb`
* :c:data:`n_int`
* :c:data:`reunion_of_core_inact_act_bitmask`
@ -1225,10 +1239,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1303,10 +1319,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1381,10 +1399,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1459,14 +1479,38 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
.. c:var:: list_inact_act
File : :file:`bitmask/core_inact_act_virt.irp.f`
.. code:: fortran
integer, allocatable :: list_inact_act (n_inact_act_orb)
Needs:
.. hlist::
:columns: 3
* :c:data:`list_inact`
* :c:data:`n_core_orb`
* :c:data:`n_inact_act_orb`
.. c:var:: list_inact_reverse
@ -1537,10 +1581,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1615,10 +1661,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1693,10 +1741,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`
@ -1772,9 +1822,13 @@ Providers
* :c:data:`dim_list_core_orb`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_mo`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`n_core_inact_act_orb`
* :c:data:`n_core_orb_allocate`
* :c:data:`n_inact_act_orb`
* :c:data:`n_inact_orb_allocate`
* :c:data:`n_virt_orb_allocate`
* :c:data:`pt2_f`
@ -1813,31 +1867,26 @@ Providers
.. c:var:: n_core_inact_act_orb
File : :file:`bitmask/bitmasks.irp.f`
File : :file:`bitmask/core_inact_act_virt.irp.f`
.. code:: fortran
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
integer :: n_core_inact_act_orb
Reunion of the core, inactive and active bitmasks
Needs:
.. hlist::
:columns: 3
* :c:data:`cas_bitmask`
* :c:data:`n_int`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`n_core_orb`
Needed by:
.. hlist::
:columns: 3
* :c:data:`core_inact_act_bitmask_4`
* :c:data:`list_core_inact_act`
@ -1919,9 +1968,13 @@ Providers
* :c:data:`dim_list_core_orb`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_mo`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`n_core_inact_act_orb`
* :c:data:`n_core_orb_allocate`
* :c:data:`n_inact_act_orb`
* :c:data:`n_inact_orb_allocate`
* :c:data:`n_virt_orb_allocate`
* :c:data:`pt2_f`
@ -2004,9 +2057,13 @@ Providers
* :c:data:`dim_list_core_orb`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_mo`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`n_core_inact_act_orb`
* :c:data:`n_core_orb_allocate`
* :c:data:`n_inact_act_orb`
* :c:data:`n_inact_orb_allocate`
* :c:data:`n_virt_orb_allocate`
* :c:data:`pt2_f`
@ -2072,6 +2129,32 @@ Providers
* :c:data:`generators_bitmask_restart`
.. c:var:: n_inact_act_orb
File : :file:`bitmask/core_inact_act_virt.irp.f`
.. code:: fortran
integer :: n_inact_act_orb
Needs:
.. hlist::
:columns: 3
* :c:data:`n_core_orb`
Needed by:
.. hlist::
:columns: 3
* :c:data:`list_inact_act`
.. c:var:: n_inact_orb
@ -2129,9 +2212,13 @@ Providers
* :c:data:`dim_list_core_orb`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_mo`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`n_core_inact_act_orb`
* :c:data:`n_core_orb_allocate`
* :c:data:`n_inact_act_orb`
* :c:data:`n_inact_orb_allocate`
* :c:data:`n_virt_orb_allocate`
* :c:data:`pt2_f`
@ -2309,9 +2396,13 @@ Providers
* :c:data:`dim_list_core_orb`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`fock_matrix_mo`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`n_core_inact_act_orb`
* :c:data:`n_core_orb_allocate`
* :c:data:`n_inact_act_orb`
* :c:data:`n_inact_orb_allocate`
* :c:data:`n_virt_orb_allocate`
* :c:data:`pt2_f`
@ -2412,7 +2503,6 @@ Providers
.. hlist::
:columns: 3
* :c:data:`cas_bitmask`
* :c:data:`list_inact`
* :c:data:`n_int`
@ -2426,7 +2516,6 @@ Providers
.. code:: fortran
integer(bit_kind), allocatable :: reunion_of_core_inact_act_bitmask (N_int,2)
integer :: n_core_inact_act_orb
Reunion of the core, inactive and active bitmasks
@ -2436,7 +2525,7 @@ Providers
.. hlist::
:columns: 3
* :c:data:`cas_bitmask`
* :c:data:`list_inact`
* :c:data:`n_int`
* :c:data:`reunion_of_core_inact_bitmask`
@ -2570,10 +2659,12 @@ Providers
* :c:data:`fock_matrix_mo`
* :c:data:`inact_virt_bitmask`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact_act`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`mo_two_e_integrals_vv_from_ao`
* :c:data:`reunion_of_bitmask`
* :c:data:`reunion_of_cas_inact_bitmask`
* :c:data:`reunion_of_core_inact_act_bitmask`
* :c:data:`reunion_of_core_inact_bitmask`
* :c:data:`virt_bitmask_4`

40
docs/source/modules/cipsi.rst
View File

@ -344,6 +344,34 @@ Providers
.. c:var:: pt2_match_weight
File : :file:`cipsi/selection.irp.f`
.. code:: fortran
double precision, allocatable :: pt2_match_weight (N_states)
Weights adjusted along the selection to make the PT2 contributions
of each state coincide.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_states`
Needed by:
.. hlist::
:columns: 3
* :c:data:`selection_weight`
.. c:var:: pt2_mindetinfirstteeth
@ -698,6 +726,7 @@ Providers
* :c:data:`c0_weight`
* :c:data:`n_states`
* :c:data:`pt2_match_weight`
@ -854,6 +883,8 @@ Subroutines / functions
* :c:data:`psi_det_hii`
* :c:data:`do_only_1h1p`
* :c:data:`h0_type`
* :c:data:`thresh_sym`
* :c:data:`pseudo_sym`
* :c:data:`psi_det_generators`
Called by:
@ -1584,6 +1615,7 @@ Subroutines / functions
* :c:data:`psi_energy`
* :c:data:`psi_occ_pattern`
* :c:data:`psi_energy`
* :c:data:`pt2_match_weight`
* :c:data:`pt2_stoch_istate`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`
@ -1805,6 +1837,7 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:func:`fci`
* :c:func:`pt2`
Calls:
@ -1991,6 +2024,7 @@ Subroutines / functions
* :c:data:`psi_energy`
* :c:data:`psi_occ_pattern`
* :c:data:`psi_energy`
* :c:data:`pt2_match_weight`
* :c:data:`pt2_stoch_istate`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`
@ -2344,6 +2378,7 @@ Subroutines / functions
* :c:data:`state_average_weight`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`pt2_match_weight`
* :c:data:`pt2_j`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`psi_bilinear_matrix_transp_values`
@ -2415,6 +2450,7 @@ Subroutines / functions
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted_bit`
* :c:data:`pt2_match_weight`
* :c:data:`pt2_stoch_istate`
* :c:data:`state_average_weight`
@ -2441,6 +2477,7 @@ Subroutines / functions
* :c:data:`n_det`
* :c:data:`psi_bilinear_matrix_columns_loc`
* :c:data:`n_det_selectors`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`psi_det_alpha_unique`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`state_average_weight`
@ -2456,7 +2493,7 @@ Subroutines / functions
* :c:data:`n_states`
* :c:data:`pt2_f`
* :c:data:`n_det_generators`
* :c:data:`psi_bilinear_matrix_transp_values`
* :c:data:`pt2_match_weight`
* :c:data:`n_int`
Called by:
@ -2496,4 +2533,5 @@ Subroutines / functions
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted_bit`
* :c:data:`pt2_match_weight`

222
docs/source/modules/cis.rst
View File

@ -72,7 +72,7 @@ Subroutines / functions
.. c:function:: h_apply_cis:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
@ -134,7 +134,7 @@ Subroutines / functions
.. c:function:: h_apply_cis_diexc:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
@ -169,7 +169,7 @@ Subroutines / functions
.. c:function:: h_apply_cis_diexcorg:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
@ -208,7 +208,7 @@ Subroutines / functions
.. c:function:: h_apply_cis_diexcp:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
@ -243,7 +243,7 @@ Subroutines / functions
.. c:function:: h_apply_cis_monoexc:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
@ -278,3 +278,215 @@ Subroutines / functions
* :c:func:`bitstring_to_list_ab`
* :c:func:`fill_h_apply_buffer_no_selection`
.. c:function:: h_apply_cis_sym:
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
subroutine H_apply_cis_sym()
Calls H_apply on the |HF| determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_coef`
* :c:data:`n_states`
* :c:data:`generators_bitmask`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`n_det_generators`
* :c:data:`i_bitmask_gen`
* :c:data:`n_int`
* :c:data:`psi_det`
* :c:data:`psi_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`build_fock_tmp`
* :c:func:`copy_h_apply_buffer_to_wf`
* :c:func:`dsort`
* :c:func:`h_apply_cis_sym_diexc`
* :c:func:`h_apply_cis_sym_monoexc`
* :c:func:`make_s2_eigenfunction`
* :c:func:`wall_time`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`psi_occ_pattern`
* :c:data:`c0_weight`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_occ_pattern`
.. c:function:: h_apply_cis_sym_diexc:
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
subroutine H_apply_cis_sym_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_sym`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_sym_diexcp`
.. c:function:: h_apply_cis_sym_diexcorg:
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
subroutine H_apply_cis_sym_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_sym_diexcp`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`connected_to_hf`
* :c:func:`fill_h_apply_buffer_no_selection`
.. c:function:: h_apply_cis_sym_diexcp:
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
subroutine H_apply_cis_sym_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_sym_diexc`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_sym_diexcorg`
.. c:function:: h_apply_cis_sym_monoexc:
File : :file:`h_apply.irp.f_shell_13`
.. code:: fortran
subroutine H_apply_cis_sym_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cis_sym`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`connected_to_hf`
* :c:func:`fill_h_apply_buffer_no_selection`

222
docs/source/modules/cisd.rst
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@ -65,7 +65,7 @@ Subroutines / functions
.. c:function:: h_apply_cisd:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
@ -127,7 +127,7 @@ Subroutines / functions
.. c:function:: h_apply_cisd_diexc:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
@ -162,7 +162,7 @@ Subroutines / functions
.. c:function:: h_apply_cisd_diexcorg:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
@ -201,7 +201,7 @@ Subroutines / functions
.. c:function:: h_apply_cisd_diexcp:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
@ -236,7 +236,7 @@ Subroutines / functions
.. c:function:: h_apply_cisd_monoexc:
File : :file:`h_apply.irp.f_shell_8`
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
@ -271,3 +271,215 @@ Subroutines / functions
* :c:func:`bitstring_to_list_ab`
* :c:func:`fill_h_apply_buffer_no_selection`
.. c:function:: h_apply_cisd_sym:
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
subroutine H_apply_cisd_sym()
Calls H_apply on the |HF| determinant and selects all connected single and double
excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
Needs:
.. hlist::
:columns: 3
* :c:data:`psi_coef`
* :c:data:`n_states`
* :c:data:`generators_bitmask`
* :c:data:`mo_num`
* :c:data:`mo_two_e_integrals_in_map`
* :c:data:`h_apply_buffer_allocated`
* :c:data:`n_det`
* :c:data:`s2_eig`
* :c:data:`n_det_generators`
* :c:data:`i_bitmask_gen`
* :c:data:`n_int`
* :c:data:`psi_det`
* :c:data:`psi_det_generators`
* :c:data:`psi_det_generators`
Calls:
.. hlist::
:columns: 3
* :c:func:`build_fock_tmp`
* :c:func:`copy_h_apply_buffer_to_wf`
* :c:func:`dsort`
* :c:func:`h_apply_cisd_sym_diexc`
* :c:func:`h_apply_cisd_sym_monoexc`
* :c:func:`make_s2_eigenfunction`
* :c:func:`wall_time`
Touches:
.. hlist::
:columns: 3
* :c:data:`n_det`
* :c:data:`psi_occ_pattern`
* :c:data:`c0_weight`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_det`
* :c:data:`psi_det_size`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_occ_pattern`
.. c:function:: h_apply_cisd_sym_diexc:
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
subroutine H_apply_cisd_sym_diexc(key_in, key_prev, hole_1,particl_1, hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_sym`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_sym_diexcp`
.. c:function:: h_apply_cisd_sym_diexcorg:
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
subroutine H_apply_cisd_sym_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Generate all double excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_sym_diexcp`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`connected_to_hf`
* :c:func:`fill_h_apply_buffer_no_selection`
.. c:function:: h_apply_cisd_sym_diexcp:
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
subroutine H_apply_cisd_sym_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2, fock_diag_tmp, i_generator, iproc_in )
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`n_det`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_sym_diexc`
Calls:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_sym_diexcorg`
.. c:function:: h_apply_cisd_sym_monoexc:
File : :file:`h_apply.irp.f_shell_12`
.. code:: fortran
subroutine H_apply_cisd_sym_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generator,iproc_in )
Generate all single excitations of key_in using the bit masks of holes and
particles.
Assume N_int is already provided.
Needs:
.. hlist::
:columns: 3
* :c:data:`n_int`
* :c:data:`elec_alpha_num`
* :c:data:`mo_num`
Called by:
.. hlist::
:columns: 3
* :c:func:`h_apply_cisd_sym`
Calls:
.. hlist::
:columns: 3
* :c:func:`bitstring_to_list_ab`
* :c:func:`connected_to_hf`
* :c:func:`fill_h_apply_buffer_no_selection`

150
docs/source/modules/density_for_dft.rst
View File

@ -44,6 +44,12 @@ EZFIO parameters
Default: full_density
.. option:: normalize_dm
if .True., then you normalize the no_core_dm to elec_alpha_num - n_core_orb and elec_beta_num - n_core_orb
Default: True
Providers
---------
@ -131,6 +137,9 @@ Providers
:columns: 3
* :c:data:`ao_num`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`density_for_dft`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
@ -147,6 +156,39 @@ Providers
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: one_e_dm_alpha_ao_for_dft_no_core
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: one_e_dm_average_mo_for_dft
@ -195,6 +237,9 @@ Providers
:columns: 3
* :c:data:`ao_num`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`density_for_dft`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
@ -211,6 +256,39 @@ Providers
* :c:data:`one_e_dm_and_grad_alpha_in_r`
.. c:var:: one_e_dm_beta_ao_for_dft_no_core
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_ao_for_dft_no_core (ao_num,ao_num,N_states)
double precision, allocatable :: one_e_dm_beta_ao_for_dft_no_core (ao_num,ao_num,N_states)
one body density matrix on the AO basis based on one_e_dm_mo_alpha_for_dft_no_core
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
.. c:var:: one_e_dm_mo_alpha_for_dft
@ -228,14 +306,18 @@ Providers
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`damping_for_rs_dft`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`density_for_dft`
* :c:data:`elec_alpha_num`
* :c:data:`list_inact`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_core_orb`
* :c:data:`n_states`
* :c:data:`no_core_density`
* :c:data:`normalize_dm`
* :c:data:`one_body_dm_mo_alpha_one_det`
* :c:data:`one_e_dm_mo_alpha`
* :c:data:`one_e_dm_mo_alpha_average`
@ -246,12 +328,44 @@ Providers
:columns: 3
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
* :c:data:`one_e_dm_mo_for_dft`
* :c:data:`psi_dft_energy_kinetic`
* :c:data:`trace_v_xc`
* :c:data:`trace_v_xc_new`
.. c:var:: one_e_dm_mo_alpha_for_dft_no_core
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_mo_alpha_for_dft_no_core (mo_num,mo_num,N_states)
density matrix for alpha electrons in the MO basis without the core orbitals
Needs:
.. hlist::
:columns: 3
* :c:data:`list_inact`
* :c:data:`mo_num`
* :c:data:`n_core_orb`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_alpha_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
.. c:var:: one_e_dm_mo_beta_for_dft
@ -269,14 +383,18 @@ Providers
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`damping_for_rs_dft`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`density_for_dft`
* :c:data:`elec_beta_num`
* :c:data:`list_inact`
* :c:data:`mo_coef`
* :c:data:`mo_num`
* :c:data:`n_core_orb`
* :c:data:`n_states`
* :c:data:`no_core_density`
* :c:data:`normalize_dm`
* :c:data:`one_body_dm_mo_alpha_one_det`
* :c:data:`one_e_dm_mo_alpha`
* :c:data:`one_e_dm_mo_alpha_average`
@ -287,12 +405,44 @@ Providers
:columns: 3
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
* :c:data:`one_e_dm_mo_for_dft`
* :c:data:`psi_dft_energy_kinetic`
* :c:data:`trace_v_xc`
* :c:data:`trace_v_xc_new`
.. c:var:: one_e_dm_mo_beta_for_dft_no_core
File : :file:`density_for_dft/density_for_dft.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_mo_beta_for_dft_no_core (mo_num,mo_num,N_states)
density matrix for beta electrons in the MO basis without the core orbitals
Needs:
.. hlist::
:columns: 3
* :c:data:`list_inact`
* :c:data:`mo_num`
* :c:data:`n_core_orb`
* :c:data:`n_states`
* :c:data:`one_e_dm_mo_beta_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
.. c:var:: one_e_dm_mo_for_dft

48
docs/source/modules/determinants.rst
View File

@ -71,7 +71,7 @@ EZFIO parameters
Thresholds on generators (fraction of the square of the norm)
Default: 0.99
Default: 0.999
.. option:: n_int
@ -119,6 +119,18 @@ EZFIO parameters
Weight of the states in state-average calculations.
.. option:: thresh_sym
Thresholds to check if a determinant is connected with HF
Default: 1.e-15
.. option:: pseudo_sym
If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
Default: False
Providers
---------
@ -3971,6 +3983,37 @@ Subroutines / functions
* :c:func:`debug_det`
.. c:function:: connected_to_hf:
File : :file:`determinants/slater_rules.irp.f`
.. code:: fortran
subroutine connected_to_hf(key_i,yes_no)
Needs:
.. hlist::
:columns: 3
* :c:data:`thresh_sym`
* :c:data:`ref_bitmask`
* :c:data:`mo_one_e_integrals`
* :c:data:`n_int`
Calls:
.. hlist::
:columns: 3
* :c:func:`get_excitation_degree`
* :c:func:`get_single_excitation`
* :c:func:`i_h_j`
.. c:function:: connected_to_ref:
@ -5367,6 +5410,7 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:func:`connected_to_hf`
* :c:data:`degree_max_generators`
* :c:func:`diag_h_mat_elem_fock`
* :c:func:`example_determinants`
@ -5699,6 +5743,7 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:func:`connected_to_hf`
* :c:func:`diag_h_mat_elem_fock`
* :c:func:`get_excitation`
* :c:func:`i_h_j`
@ -5866,6 +5911,7 @@ Subroutines / functions
:columns: 3
* :c:data:`coef_hf_selector`
* :c:func:`connected_to_hf`
* :c:func:`example_determinants`
* :c:func:`get_d0`
* :c:func:`get_d1`

233
docs/source/modules/dft_utils_in_r.rst
View File

@ -344,6 +344,94 @@ Providers
* :c:data:`mos_lapl_in_r_array`
.. c:var:: elec_alpha_num_grid_becke
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_sr_lda`
.. c:var:: elec_beta_num_grid_becke
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
one_e_dm_beta_at_r(i,istate) = n_beta(r_i,istate)
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft`
Needed by:
.. hlist::
:columns: 3
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`aos_vc_alpha_lda_w`
* :c:data:`aos_vxc_alpha_lda_w`
* :c:data:`energy_c_lda`
* :c:data:`energy_c_sr_lda`
* :c:data:`energy_sr_x_lda`
* :c:data:`energy_x_lda`
* :c:data:`energy_x_sr_lda`
.. c:var:: mos_grad_in_r_array
@ -467,6 +555,8 @@ Providers
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
@ -628,6 +718,8 @@ Providers
double precision, allocatable :: one_e_dm_alpha_at_r (n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_beta_at_r (n_points_final_grid,N_states)
double precision, allocatable :: elec_beta_num_grid_becke (N_states)
double precision, allocatable :: elec_alpha_num_grid_becke (N_states)
one_e_dm_alpha_at_r(i,istate) = n_alpha(r_i,istate)
@ -688,6 +780,66 @@ Providers
.. c:var:: one_e_dm_no_core_and_grad_alpha_in_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
.. c:var:: one_e_dm_no_core_and_grad_beta_in_r
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
double precision, allocatable :: one_e_dm_no_core_and_grad_alpha_in_r (4,n_points_final_grid,N_states)
double precision, allocatable :: one_e_dm_no_core_and_grad_beta_in_r (4,n_points_final_grid,N_states)
one_e_dm_no_core_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate) without core orbitals
one_e_dm_no_core_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate) without core orbitals
one_e_dm_no_core_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate) without core orbitals
one_e_dm_no_core_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate) without core orbitals
where r_i is the ith point of the grid and istate is the state number
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`final_grid_points`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
.. c:var:: one_e_grad_2_dm_alpha_at_r
@ -784,6 +936,55 @@ Providers
Subroutines / functions
-----------------------
.. c:function:: dens_grad_a_b_no_core_and_aos_grad_aos_at_r:
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
subroutine dens_grad_a_b_no_core_and_aos_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, aos_array, grad_aos_array)
input:
* r(1) ==> r(1) = x, r(2) = y, r(3) = z
output:
* dm_a = alpha density evaluated at r without the core orbitals
* dm_b = beta density evaluated at r without the core orbitals
* aos_array(i) = ao(i) evaluated at r without the core orbitals
* grad_dm_a(1) = X gradient of the alpha density evaluated in r without the core orbitals
* grad_dm_a(1) = X gradient of the beta density evaluated in r without the core orbitals
* grad_aos_array(1) = X gradient of the aos(i) evaluated at r
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
* :c:data:`n_states`
Called by:
.. hlist::
:columns: 3
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
Calls:
.. hlist::
:columns: 3
* :c:func:`dsymv`
* :c:func:`give_all_aos_and_grad_at_r`
.. c:function:: density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r:
@ -905,3 +1106,35 @@ Subroutines / functions
* :c:func:`dgemv`
* :c:func:`give_all_aos_at_r`
.. c:function:: dm_dft_alpha_beta_no_core_at_r:
File : :file:`dft_utils_in_r/dm_in_r.irp.f`
.. code:: fortran
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
input: r(1) ==> r(1) = x, r(2) = y, r(3) = z
output : dm_a = alpha density evaluated at r(3) without the core orbitals
output : dm_b = beta density evaluated at r(3) without the core orbitals
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
* :c:data:`n_states`
Calls:
.. hlist::
:columns: 3
* :c:func:`dgemv`
* :c:func:`give_all_aos_at_r`

314
docs/source/modules/dft_utils_one_e.rst
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@ -387,320 +387,6 @@ Providers
* :c:data:`energy_x_sr_pbe`
.. c:var:: potential_sr_c_alpha_ao_lda
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
.. c:var:: potential_sr_c_alpha_ao_pbe
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
.. c:var:: potential_sr_c_beta_ao_lda
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_c_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_lda (ao_num,ao_num,N_states)
short range correlation alpha/beta potentials with LDA functional on the |AO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
.. c:var:: potential_sr_c_beta_ao_pbe
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
.. c:var:: potential_sr_x_alpha_ao_lda
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
.. c:var:: potential_sr_x_alpha_ao_pbe
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
.. c:var:: potential_sr_x_beta_ao_lda
File : :file:`dft_utils_one_e/sr_pot_ao_lda.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_x_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_lda (ao_num,ao_num,N_states)
short range exchange alpha/beta potentials with LDA functional on the |AO| basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`aos_sr_vc_alpha_lda_w`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
.. c:var:: potential_sr_x_beta_ao_pbe
File : :file:`dft_utils_one_e/sr_pot_ao_pbe.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_x_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_x_beta_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_c_beta_ao_pbe (ao_num,ao_num,N_states)
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`pot_sr_grad_x_alpha_ao_pbe`
* :c:data:`pot_sr_scal_x_alpha_ao_pbe`
.. c:var:: potential_sr_xc_alpha_ao_lda
File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states)
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
.. c:var:: potential_sr_xc_alpha_ao_pbe
File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states)
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
.. c:var:: potential_sr_xc_beta_ao_lda
File : :file:`dft_utils_one_e/sr_pot_ao_lda_smashed.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_xc_alpha_ao_lda (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_xc_beta_ao_lda (ao_num,ao_num,N_states)
short range exchange/correlation alpha/beta potentials with LDA functional on the AO basis
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`aos_in_r_array`
* :c:data:`aos_sr_vxc_alpha_lda_w`
* :c:data:`n_points_final_grid`
* :c:data:`n_states`
.. c:var:: potential_sr_xc_beta_ao_pbe
File : :file:`dft_utils_one_e/sr_pot_ao_pbe_smashed.irp.f`
.. code:: fortran
double precision, allocatable :: potential_sr_xc_alpha_ao_pbe (ao_num,ao_num,N_states)
double precision, allocatable :: potential_sr_xc_beta_ao_pbe (ao_num,ao_num,N_states)
exchange / correlation potential for alpha / beta electrons with the Perdew-Burke-Ernzerhof GGA functional
Needs:
.. hlist::
:columns: 3
* :c:data:`ao_num`
* :c:data:`n_states`
* :c:data:`pot_sr_grad_xc_alpha_ao_pbe`
* :c:data:`pot_sr_scal_xc_alpha_ao_pbe`
.. c:var:: psi_dft_energy_h_core

16
docs/source/modules/ezfio_files.rst
View File

@ -58,7 +58,9 @@ Providers
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
@ -131,6 +133,7 @@ Providers
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`psi_coef`
@ -146,6 +149,7 @@ Providers
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
@ -219,7 +223,9 @@ Providers
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
@ -281,6 +287,7 @@ Providers
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
@ -292,6 +299,7 @@ Providers
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
@ -330,7 +338,9 @@ Providers
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
@ -392,6 +402,7 @@ Providers
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
@ -403,6 +414,7 @@ Providers
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`
@ -673,7 +685,9 @@ Subroutines / functions
* :c:func:`damping_scf`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:func:`davidson_diag_hjj_sjj`
* :c:data:`davidson_sze_max`
@ -740,6 +754,7 @@ Subroutines / functions
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`pt2_iterations`
@ -752,6 +767,7 @@ Subroutines / functions
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`

1
docs/source/modules/hartree_fock.rst
View File

@ -51,6 +51,7 @@ Programs
--------
* :ref:`scf`
* :ref:`test`
Providers
---------

8
docs/source/modules/mo_basis.rst
View File

@ -80,9 +80,9 @@ Providers
Molecular orbital coefficients on |AO| basis set
mo_coef(i,j) = coefficient of the i-th |AO| on the jth mo
mo_coef(i,j) = coefficient of the i-th |AO| on the jth |MO|
mo_label : Label characterizing the MOS (local, canonical, natural, etc)
mo_label : Label characterizing the |MOs| (local, canonical, natural, etc)
Needs:
@ -286,7 +286,6 @@ Providers
* :c:data:`fps_spf_matrix_mo`
* :c:data:`full_ijkl_bitmask`
* :c:data:`int_erf_3_index`
* :c:data:`list_core_inact_act`
* :c:data:`list_inact`
* :c:data:`mo_class`
* :c:data:`mo_coef`
@ -762,8 +761,11 @@ Subroutines / functions
* :c:func:`hcore_guess`
* :c:func:`huckel_guess`
* :c:func:`roothaan_hall_scf`
* :c:func:`rotate_mos`
* :c:func:`save_natural_mos`
* :c:func:`save_ortho_mos`
* :c:func:`sort_by_fock_energies`
* :c:func:`swap_mos`
Calls:

4
docs/source/modules/mpi.rst
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@ -74,7 +74,9 @@ Providers
* :c:data:`correlation_energy_ratio_max`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_sze_max`
* :c:data:`disk_access_nuclear_repulsion`
@ -152,6 +154,7 @@ Providers
* :c:data:`pseudo_lmax`
* :c:data:`pseudo_n_k`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_kl`
* :c:data:`psi_cas`
@ -174,6 +177,7 @@ Providers
* :c:data:`state_following`
* :c:data:`target_energy`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_generators`

4
docs/source/modules/nuclei.rst
View File

@ -526,7 +526,7 @@ Providers
.. code:: fortran
double precision, allocatable :: slater_bragg_radii (100)
double precision, allocatable :: slater_bragg_radii (0:100)
atomic radii in Angstrom defined in table I of JCP 41, 3199 (1964) Slater
@ -604,7 +604,7 @@ Providers
.. code:: fortran
double precision, allocatable :: slater_bragg_radii_ua (100)
double precision, allocatable :: slater_bragg_radii_ua (0:100)

2
docs/source/modules/scf_utils.rst
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@ -165,7 +165,7 @@ Providers
double precision, allocatable :: eigenvectors_fock_matrix_mo (ao_num,mo_num)
Eigenvectors of the Fock matrix in the MO basis obtained with level shift.
Eigenvectors of the Fock matrix in the |MO| basis obtained with level shift.
Needs:

6
docs/source/modules/tools.rst
View File

@ -22,9 +22,12 @@ Programs
* :ref:`print_ci_vectors`
* :ref:`print_e_conv`
* :ref:`print_wf`
* :ref:`rotate_mos`
* :ref:`save_natorb`
* :ref:`save_one_e_dm`
* :ref:`save_ortho_mos`
* :ref:`sort_by_fock_energies`
* :ref:`swap_mos`
* :ref:`write_integrals_erf`
Subroutines / functions
@ -115,6 +118,7 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:data:`one_e_dm_ao_alpha`
* :c:data:`one_e_dm_mo_alpha`
Called by:
@ -129,6 +133,8 @@ Subroutines / functions
.. hlist::
:columns: 3
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_ao`
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_alpha_mo`
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_ao`
* :c:func:`ezfio_set_aux_quantities_data_one_e_dm_beta_mo`

1
docs/source/modules/utils.rst
View File

@ -997,6 +997,7 @@ Subroutines / functions
* :c:func:`make_selection_buffer_s2`
* :c:data:`psi_det_sorted`
* :c:func:`reorder_core_orb`
* :c:func:`sort_by_fock_energies`
* :c:func:`sort_selection_buffer`
Calls:

45
docs/source/programmers_guide/index_providers.rst
View File

@ -168,7 +168,9 @@ Index of Providers
* :c:data:`damping_for_rs_dft`
* :c:data:`data_energy_proj`
* :c:data:`data_energy_var`
* :c:data:`data_one_e_dm_alpha_ao`
* :c:data:`data_one_e_dm_alpha_mo`
* :c:data:`data_one_e_dm_beta_ao`
* :c:data:`data_one_e_dm_beta_mo`
* :c:data:`davidson_criterion`
* :c:data:`davidson_sze_max`
@ -214,7 +216,9 @@ Index of Providers
* :c:data:`eigenvectors_fock_matrix_ao`
* :c:data:`eigenvectors_fock_matrix_mo`
* :c:data:`elec_alpha_num`
* :c:data:`elec_alpha_num_grid_becke`
* :c:data:`elec_beta_num`
* :c:data:`elec_beta_num_grid_becke`
* :c:data:`elec_num`
* :c:data:`elec_num_tab`
* :c:data:`element_mass`
@ -351,6 +355,7 @@ Index of Providers
* :c:data:`list_del`
* :c:data:`list_del_reverse`
* :c:data:`list_inact`
* :c:data:`list_inact_act`
* :c:data:`list_inact_reverse`
* :c:data:`list_virt`
* :c:data:`list_virt_reverse`
@ -441,6 +446,7 @@ Index of Providers
* :c:data:`n_double_selectors`
* :c:data:`n_generators_bitmask`
* :c:data:`n_generators_bitmask_restart`
* :c:data:`n_inact_act_orb`
* :c:data:`n_inact_orb`
* :c:data:`n_inact_orb_allocate`
* :c:data:`n_int`
@ -463,6 +469,7 @@ Index of Providers
* :c:data:`no_ivvv_integrals`
* :c:data:`no_vvv_integrals`
* :c:data:`no_vvvv_integrals`
* :c:data:`normalize_dm`
* :c:data:`nproc`
* :c:data:`nthreads_davidson`
* :c:data:`nthreads_pt2`
@ -487,6 +494,7 @@ Index of Providers
* :c:data:`one_body_dm_mo_alpha_one_det`
* :c:data:`one_body_dm_mo_beta_one_det`
* :c:data:`one_e_dm_alpha_ao_for_dft`
* :c:data:`one_e_dm_alpha_ao_for_dft_no_core`
* :c:data:`one_e_dm_alpha_at_r`
* :c:data:`one_e_dm_alpha_in_r`
* :c:data:`one_e_dm_and_grad_alpha_in_r`
@ -495,6 +503,7 @@ Index of Providers
* :c:data:`one_e_dm_ao_beta`
* :c:data:`one_e_dm_average_mo_for_dft`
* :c:data:`one_e_dm_beta_ao_for_dft`
* :c:data:`one_e_dm_beta_ao_for_dft_no_core`
* :c:data:`one_e_dm_beta_at_r`
* :c:data:`one_e_dm_beta_in_r`
* :c:data:`one_e_dm_dagger_mo_spin_index`
@ -502,12 +511,16 @@ Index of Providers
* :c:data:`one_e_dm_mo_alpha`
* :c:data:`one_e_dm_mo_alpha_average`
* :c:data:`one_e_dm_mo_alpha_for_dft`
* :c:data:`one_e_dm_mo_alpha_for_dft_no_core`
* :c:data:`one_e_dm_mo_beta`
* :c:data:`one_e_dm_mo_beta_average`
* :c:data:`one_e_dm_mo_beta_for_dft`
* :c:data:`one_e_dm_mo_beta_for_dft_no_core`
* :c:data:`one_e_dm_mo_diff`
* :c:data:`one_e_dm_mo_for_dft`
* :c:data:`one_e_dm_mo_spin_index`
* :c:data:`one_e_dm_no_core_and_grad_alpha_in_r`
* :c:data:`one_e_dm_no_core_and_grad_beta_in_r`
* :c:data:`one_e_energy`
* :c:data:`one_e_grad_2_dm_alpha_at_r`
* :c:data:`one_e_grad_2_dm_beta_at_r`
@ -556,18 +569,6 @@ Index of Providers
* :c:data:`potential_c_beta_ao_sr_lda`
* :c:data:`potential_c_beta_ao_sr_pbe`
* :c:data:`potential_c_beta_mo`
* :c:data:`potential_sr_c_alpha_ao_lda`
* :c:data:`potential_sr_c_alpha_ao_pbe`
* :c:data:`potential_sr_c_beta_ao_lda`
* :c:data:`potential_sr_c_beta_ao_pbe`
* :c:data:`potential_sr_x_alpha_ao_lda`
* :c:data:`potential_sr_x_alpha_ao_pbe`
* :c:data:`potential_sr_x_beta_ao_lda`
* :c:data:`potential_sr_x_beta_ao_pbe`
* :c:data:`potential_sr_xc_alpha_ao_lda`
* :c:data:`potential_sr_xc_alpha_ao_pbe`
* :c:data:`potential_sr_xc_beta_ao_lda`
* :c:data:`potential_sr_xc_beta_ao_pbe`
* :c:data:`potential_x_alpha_ao`
* :c:data:`potential_x_alpha_ao_lda`
* :c:data:`potential_x_alpha_ao_none`
@ -609,6 +610,7 @@ Index of Providers
* :c:data:`pseudo_n_k_transp`
* :c:data:`pseudo_n_kl`
* :c:data:`pseudo_n_kl_transp`
* :c:data:`pseudo_sym`
* :c:data:`pseudo_v_k`
* :c:data:`pseudo_v_k_transp`
* :c:data:`pseudo_v_kl`
@ -679,6 +681,7 @@ Index of Providers
* :c:data:`pt2_f`
* :c:data:`pt2_iterations`
* :c:data:`pt2_j`
* :c:data:`pt2_match_weight`
* :c:data:`pt2_max`
* :c:data:`pt2_mindetinfirstteeth`
* :c:data:`pt2_n_0`
@ -773,6 +776,7 @@ Index of Providers
* :c:data:`target_energy`
* :c:data:`theta_angular_integration_lebedev`
* :c:data:`thresh_scf`
* :c:data:`thresh_sym`
* :c:data:`threshold_davidson`
* :c:data:`threshold_diis`
* :c:data:`threshold_diis_nonzero`
@ -891,6 +895,7 @@ Index of Subroutines/Functions
* :c:func:`compute_ao_two_e_integrals`
* :c:func:`compute_ao_two_e_integrals_erf`
* :c:func:`connect_to_taskserver`
* :c:func:`connected_to_hf`
* :c:func:`connected_to_ref`
* :c:func:`connected_to_ref_by_single`
* :c:func:`copy_h_apply_buffer_to_wf`
@ -925,6 +930,7 @@ Index of Subroutines/Functions
* :c:func:`decode_exc`
* :c:func:`decode_exc_spin`
* :c:func:`delete_selection_buffer`
* :c:func:`dens_grad_a_b_no_core_and_aos_grad_aos_at_r`
* :c:func:`density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r`
* :c:func:`derivative_knowles_function`
* :c:func:`det_inf`
@ -942,6 +948,7 @@ Index of Subroutines/Functions
* :c:func:`disconnect_from_taskserver_state`
* :c:func:`dm_dft_alpha_beta_and_all_aos_at_r`
* :c:func:`dm_dft_alpha_beta_at_r`
* :c:func:`dm_dft_alpha_beta_no_core_at_r`
* :c:func:`do_single_excitation`
* :c:func:`dpol`
* :c:func:`dpold`
@ -1093,11 +1100,21 @@ Index of Subroutines/Functions
* :c:func:`h_apply_cis_diexcorg`
* :c:func:`h_apply_cis_diexcp`
* :c:func:`h_apply_cis_monoexc`
* :c:func:`h_apply_cis_sym`
* :c:func:`h_apply_cis_sym_diexc`
* :c:func:`h_apply_cis_sym_diexcorg`
* :c:func:`h_apply_cis_sym_diexcp`
* :c:func:`h_apply_cis_sym_monoexc`
* :c:func:`h_apply_cisd`
* :c:func:`h_apply_cisd_diexc`
* :c:func:`h_apply_cisd_diexcorg`
* :c:func:`h_apply_cisd_diexcp`
* :c:func:`h_apply_cisd_monoexc`
* :c:func:`h_apply_cisd_sym`
* :c:func:`h_apply_cisd_sym_diexc`
* :c:func:`h_apply_cisd_sym_diexcorg`
* :c:func:`h_apply_cisd_sym_diexcp`
* :c:func:`h_apply_cisd_sym_monoexc`
* :c:func:`h_s2_u_0_nstates_openmp`
* :c:func:`h_s2_u_0_nstates_openmp_work`
* :c:func:`h_s2_u_0_nstates_openmp_work_1`
@ -1321,6 +1338,7 @@ Index of Subroutines/Functions
* :c:func:`rinteg`
* :c:func:`rintgauss`
* :c:func:`roothaan_hall_scf`
* :c:func:`rotate_mos`
* :c:func:`routine`
* :c:func:`routine_e_conv`
* :c:func:`routine_example_psi_det`
@ -1369,6 +1387,7 @@ Index of Subroutines/Functions
* :c:func:`set_order_big`
* :c:func:`single_excitation_wee`
* :c:func:`sort`
* :c:func:`sort_by_fock_energies`
* :c:func:`sort_dets_ab`
* :c:func:`sort_dets_ab_v`
* :c:func:`sort_dets_ba_v`
@ -1384,10 +1403,12 @@ Index of Subroutines/Functions
* :c:func:`spot_isinwf`
* :c:func:`step_function_becke`
* :c:func:`svd`
* :c:func:`swap_mos`
* :c:func:`switch_qp_run_to_master`
* :c:func:`tamiser`
* :c:func:`task_done_to_taskserver`
* :c:func:`tasks_done_to_taskserver`
* :c:func:`test`
* :c:func:`testteethbuilding`
* :c:func:`total_memory`
* :c:func:`two_e_integrals_index`

5
docs/source/programs/fci.rst
View File

@ -60,6 +60,7 @@ fci
:columns: 3
* :c:func:`run_cipsi`
* :c:func:`run_slave_cipsi`
* :c:func:`run_stochastic_cipsi`
Touches:
@ -75,6 +76,7 @@ fci
* :c:data:`n_iter`
* :c:data:`psi_occ_pattern`
* :c:data:`c0_weight`
* :c:data:`distributed_davidson`
* :c:data:`psi_coef`
* :c:data:`psi_det_sorted_bit`
* :c:data:`psi_det`
@ -83,6 +85,9 @@ fci
* :c:data:`psi_energy`
* :c:data:`psi_occ_pattern`
* :c:data:`psi_energy`
* :c:data:`pt2_e0_denominator`
* :c:data:`pt2_match_weight`
* :c:data:`pt2_stoch_istate`
* :c:data:`read_wf`
* :c:data:`state_average_weight`
* :c:data:`threshold_generators`

8
docs/source/programs/save_one_e_dm.rst
View File

@ -9,15 +9,15 @@ save_one_e_dm
Program that computes the one body density on the |MO| basis
Program that computes the one body density on the |MO| and |AO| basis
for $\alpha$ and $\beta$ electrons from the wave function
stored in the |EZFIO| directory, and then saves it into the
:ref:`module_aux_quantities`.
Then, the global variable :option:`aux_quantities data_one_e_dm_alpha_mo`
and :option:`aux_quantities data_one_e_dm_beta_mo` will automatically
read this density in the next calculation. This can be used to perform
damping on the density in |RSDFT| calculations (see
and :option:`aux_quantities data_one_e_dm_beta_mo` (and the corresponding for |AO|)
will automatically ! read this density in the next calculation.
This can be used to perform damping on the density in |RSDFT| calculations (see
:ref:`module_density_for_dft`).
Needs:

67
docs/source/research.bib
View File

@ -1,14 +1,66 @@
%%% ARXIV TO BE UPDATED %%%
@misc{BibEntry2019Feb,
title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of
Programs}},
@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 = {Feb},
note = {[Online; accessed 7. Mar. 2019]},
url = {https://arxiv.org/abs/1902.08154.pdf}
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
@article{Loos_2019,
doi = {10.1021/acs.jpclett.9b01176},
url = {https://doi.org/10.1021%2Facs.jpclett.9b01176},
year = 2019,
month = {may},
publisher = {American Chemical Society ({ACS})},
volume = {10},
number = {11},
pages = {2931--2937},
author = {Pierre-Fran{\c{c}}ois Loos and Barth{\'{e}}l{\'{e}}my Pradines and Anthony Scemama and Julien Toulouse and Emmanuel Giner},
title = {A Density-Based Basis-Set Correction for Wave Function Theory},
journal = {The Journal of Physical Chemistry Letters}
}
@article{Garniron_2019,
doi = {10.1021/acs.jctc.9b00176},
url = {https://doi.org/10.1021%2Facs.jctc.9b00176},
year = 2019,
month = {may},
publisher = {American Chemical Society ({ACS})},
author = {Yann Garniron and Thomas Applencourt and Kevin Gasperich and Anouar Benali and Anthony Fert{\'{e}} and Julien Paquier and Barth{\'{e}}l{\'{e}}my Pradines and Roland Assaraf and Peter Reinhardt and Julien Toulouse and Pierrette Barbaresco and Nicolas Renon and Gr{\'{e}}goire David and Jean-Paul Malrieu and Mickaël V{\'{e}}ril and Michel Caffarel and Pierre-Fran{\c{c}}ois Loos and Emmanuel Giner and Anthony Scemama},
title = {Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs},
journal = {Journal of Chemical Theory and Computation}
}
@article{Scemama_2019,
doi = {10.1016/j.rechem.2019.100002},
url = {https://doi.org/10.1016%2Fj.rechem.2019.100002},
year = 2019,
month = {may},
publisher = {Elsevier {BV}},
pages = {100002},
author = {Anthony Scemama and Michel Caffarel and Anouar Benali and Denis Jacquemin and Pierre-Fran{\c{c}}ois Loos},
title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
journal = {Results in Chemistry}
}
@article{Applencourt2018Dec,
author = {Applencourt, Thomas and Gasperich, Kevin and Scemama, Anthony},
title = {{Spin adaptation with determinant-based selected configuration interaction}},
@ -19,9 +71,6 @@ Programs}},
url = {https://arxiv.org/abs/1812.06902}
}
%%%% PUBLISHED PAPERS
@article{Loos2019Mar,
author = {Loos, Pierre-Fran\c{c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
title = {{Reference Energies for Double Excitations}},

4
docs/source/users_guide/qp_plugins.rst
View File

@ -53,6 +53,10 @@ Usage
Uninstall the plugin ``plugin_name``.
.. option:: update
Update the repositories of the plugins. Should be followed by a re-compilation.
.. option:: -n, --name=<plugin_name>
Create a new plugin named ``plugin_name`` (in local repository by default).

35
docs/source/users_guide/qp_set_frozen_core.rst
View File

@ -11,6 +11,29 @@ Automatically finds *n*, the number of core electrons. Calls
:math:`n/2` first ones which are set as ``Core``. If pseudo-potentials
are used, all the |MOs| are set as ``Active``.
========== ========= ======= =======
Range Default Small Large
========== ========= ======= =======
H -> He 0 0 0
Li -> Be 0 0 2
B -> Ne 2 2 2
Na -> Mg 2 2 10
Al -> Ar 10 2 10
K -> Ca 10 10 18
Sc -> Zn 10 10 18
Ga -> Kr 18 10 18
Rb -> Sr 18 18 36
Y -> Cd 18 18 36
In -> Xe 36 18 36
Cs -> Ba 36 36 54
La -> Hg 36 36 54
Tl -> Rn 54 36 54
Fr -> Ra 54 54 86
Ac -> Cn 54 54 86
Nh -> Og 86 54 86
========== ========= ======= =======
For elements on the right of the periodic table, `qp_set_frozen_core`
will work as expected. But for elements on the left, a small core will
be chosen. For example, a Carbon atom will have 2 core electrons, but a
@ -21,11 +44,19 @@ Usage
.. code:: bash
qp_set_frozen_core [-q] EZFIO_DIR
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small) EZFIO_DIR
.. option:: -q
.. option:: -q, --query
Prints in the standard output the number of core electrons.
.. option:: -s, --small
Use a small core.
.. option:: -l, --large
Use a large core.

1
etc/.gitignore vendored
View File

@ -1 +1,2 @@
00.qp_root
local.rc

1
etc/local.rc
View File

@ -16,6 +16,7 @@
# export OMP_NUM_THREADS=16
# Name of the network interface to be chosen
# export QP_NIC=lo
# export QP_NIC=ib0

2
man/cis.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CIS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "CIS" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
cis \- | Quantum Package >
.

2
man/cisd.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CISD" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "CISD" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
cisd \- | Quantum Package >
.

2
man/configure.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "CONFIGURE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "CONFIGURE" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
configure \- | Quantum Package >
.

2
man/diagonalize_h.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "DIAGONALIZE_H" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "DIAGONALIZE_H" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
diagonalize_h \- | Quantum Package >
.

2
man/excited_states.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "EXCITED_STATES" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "EXCITED_STATES" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
excited_states \- | Quantum Package >
.

20
man/fci.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FCI" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "FCI" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
fci \- | Quantum Package >
.
@ -98,9 +98,11 @@ Calls:
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBrun_stochastic_cipsi()\fP
\fBrun_slave_cipsi()\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBrun_stochastic_cipsi()\fP
.UNINDENT
.UNINDENT
.sp
@ -121,10 +123,12 @@ Touches:
\fBn_iter\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
.IP \(bu 2
\fBc0_weight\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBc0_weight\fP
\fBdistributed_davidson\fP
.IP \(bu 2
\fBpsi_coef\fP
.IP \(bu 2
@ -135,17 +139,23 @@ Touches:
\fBpsi_det_size\fP
.IP \(bu 2
\fBpsi_det_sorted_bit\fP
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
.UNINDENT
.INDENT 2.0
.IP \(bu 2
\fBpsi_energy\fP
.IP \(bu 2
\fBpsi_occ_pattern\fP
\fBpt2_e0_denominator\fP
.IP \(bu 2
\fBpsi_energy\fP
\fBpt2_match_weight\fP
.IP \(bu 2
\fBpt2_stoch_istate\fP
.IP \(bu 2
\fBread_wf\fP
.IP \(bu 2
\fBstate_average_weight\fP
.IP \(bu 2
\fBthreshold_generators\fP

2
man/fcidump.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FCIDUMP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "FCIDUMP" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
fcidump \- | Quantum Package >
.

2
man/four_idx_transform.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "FOUR_IDX_TRANSFORM" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "FOUR_IDX_TRANSFORM" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
four_idx_transform \- | Quantum Package >
.

2
man/interfaces.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "INTERFACES" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "INTERFACES" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
interfaces \- | Quantum Package >
.

2
man/ks_scf.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
ks_scf \- | Quantum Package >
.

2
man/molden.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "MOLDEN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "MOLDEN" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
molden \- | Quantum Package >
.

2
man/natural_orbitals.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "NATURAL_ORBITALS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "NATURAL_ORBITALS" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
natural_orbitals \- | Quantum Package >
.

2
man/plugins.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
plugins \- | Quantum Package >
.

87
man/print_ci_vectors.1 Normal file
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@ -0,0 +1,87 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINT_CI_VECTORS" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
print_ci_vectors \- | 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
Print the ground state wave function stored in the \fI\%EZFIO\fP directory
in the intermediate normalization.
.sp
It also prints a lot of information regarding the excitation
operators from the reference determinant ! and a first\-order
perturbative analysis of the wave function.
.sp
If the wave function strongly deviates from the first\-order analysis,
something funny is going on :)
.sp
Needs:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBread_wf\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Calls:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBroutine()\fP
.UNINDENT
.INDENT 2.0
.UNINDENT
.INDENT 2.0
.UNINDENT
.UNINDENT
.sp
Touches:
.INDENT 0.0
.INDENT 2.0
.IP \(bu 2
\fBread_wf\fP
.UNINDENT
.INDENT 2.0
.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.
.

2
man/print_e_conv.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINT_E_CONV" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "PRINT_E_CONV" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
print_e_conv \- | Quantum Package >
.

2
man/print_wf.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINT_WF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "PRINT_WF" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
print_wf \- | Quantum Package >
.

2
man/printing.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PRINTING" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "PRINTING" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
printing \- | Quantum Package >
.

2
man/pt2.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "PT2" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "PT2" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
pt2 \- | Quantum Package >
.

2
man/qp_convert_output_to_ezfio.1
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@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_CONVERT_OUTPUT_TO_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_convert_output_to_ezfio \- | Quantum Package >
.

235
man/qp_create_ezfio.1 Normal file
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@ -0,0 +1,235 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_CREATE_EZFIO" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_create_ezfio \- | 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
This command creates an \fI\%EZFIO\fP directory from a standard \fIxyz\fP file or
from a \fIz\-matrix\fP file in Gaussian format.
.SH USAGE
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_create_ezfio [\-a] \-b <string> [\-c <int>] [\-d <float>]
[\-h] [\-m <int>] [\-o EZFIO_DIR] [\-p <string>] [\-x] [\-\-] FILE
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B \-a, \-\-au
If present, input geometry is in atomic units.
.UNINDENT
.INDENT 0.0
.TP
.B \-b, \-\-basis=<string>
Name of basis set. The basis set is defined as a single string if
all the atoms are taken from the same basis set, otherwise specific
elements can be defined as follows:
.INDENT 7.0
.INDENT 3.5
.sp
.nf
.ft C
\-b "cc\-pcvdz | H:cc\-pvdz | C:6\-31g"
\-b "cc\-pvtz | 1,H:sto\-3g | 3,H:6\-31g"
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
By default, the basis set is obtained from the local database of the.
\fIQuantum Package\fP This option is mandatory .
.sp
If \fB<string>\fP is set to \fBshow\fP, the list of all available basis
sets is displayed.
.UNINDENT
.INDENT 0.0
.TP
.B \-c, \-\-charge=<int>
Total charge of the molecule. Default is 0.
.UNINDENT
.INDENT 0.0
.TP
.B \-d, \-\-dummy=<float>
Add dummy atoms (X) between atoms when the distance between two atoms
is less than x \etimes \esum R_\emathrm{cov}, the covalent radii
of the atoms. The default is x=0, so no dummy atom is added.
.UNINDENT
.INDENT 0.0
.TP
.B \-h, \-\-help
Print the help text and exit
.UNINDENT
.INDENT 0.0
.TP
.B \-m, \-\-multiplicity=<int>
Spin multiplicity 2S+1 of the molecule. Default is 1.
.UNINDENT
.INDENT 0.0
.TP
.B \-o, \-\-output=EZFIO_DIR
Name of the created \fI\%EZFIO\fP directory.
.UNINDENT
.INDENT 0.0
.TP
.B \-p <string>, \-\-pseudo=<string>
Name of the pseudo\-potential. Follows the same conventions as the basis set.
.UNINDENT
.INDENT 0.0
.TP
.B \-x, \-\-cart
Compute AOs in the Cartesian basis set (6d, 10f, …)
.UNINDENT
.SH USING CUSTOM ATOMIC BASIS SETS
.sp
If a file with the same name as the basis set exists, this file will
be read. For example, if the file containing the basis set is named
\fBcustom.basis\fP, and the \fIxyz\fP geometry is in \fBmolecule.xyz\fP, the
following should be used:
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_create_ezfio \-b custom.basis molecule.xyz
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Basis set files should be given in \fI\%GAMESS\fP format, where the full
names of the atoms are given, and the basis sets for each element are
separated by a blank line. Here is an example
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
HYDROGEN
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
BORON
S 8
1 4570.0000000 0.0006960
2 685.9000000 0.0053530
3 156.5000000 0.0271340
4 44.4700000 0.1013800
5 14.4800000 0.2720550
6 5.1310000 0.4484030
7 1.8980000 0.2901230
8 0.3329000 0.0143220
S 8
1 4570.0000000 \-0.0001390
2 685.9000000 \-0.0010970
3 156.5000000 \-0.0054440
4 44.4700000 \-0.0219160
5 14.4800000 \-0.0597510
6 5.1310000 \-0.1387320
7 1.8980000 \-0.1314820
8 0.3329000 0.5395260
S 1
1 0.1043000 1.0000000
P 3
1 6.0010000 0.0354810
2 1.2410000 0.1980720
3 0.3364000 0.5052300
P 1
1 0.0953800 1.0000000
D 1
1 0.3430000 1.0000000
.ft P
.fi
.UNINDENT
.UNINDENT
.SH USING CUSTOM PSEUDO-POTENTIALS
.sp
As for the basis set, if a file with the same name as the
pseudo\-potential exists, this file will be read. For example, if the
file containing the custom pseudo\-potential is named \fBcustom.pseudo\fP,
the basis set is named \fBcustom.basis\fP, and the \fIxyz\fP geometry is in
\fBmolecule.xyz\fP, the following command should be used
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
qp_create_ezfio \-b custom.basis \-p custom.pseudo molecule.xyz
.ft P
.fi
.UNINDENT
.UNINDENT
.sp
Pseudo\-potential files should be given in a format very close to
\fI\%GAMESS\fP format. The first line should be formatted as \fB%s GEN %d %d\fP
where the first string is the chemical symbol, the first integer is
the number of core electrons to be removed and the second integer is
LMAX+1 as in \fI\%GAMESS\fP format. The pseudo\-potential for each element are
separated by a blank line. Here is an example
.INDENT 0.0
.INDENT 3.5
.sp
.nf
.ft C
Ne GEN 2 1
3
8.00000000 1 10.74945199
85.99561593 3 10.19801460
\-56.79004456 2 10.18694048
1
55.11144535 2 12.85042963
F GEN 2 1
3
7.00000000 1 11.39210685
79.74474797 3 10.74911370
\-49.45159098 2 10.45120693
1
50.25646328 2 11.30345826
.ft P
.fi
.UNINDENT
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT
2019, A. Scemama, E. Giner
.\" Generated by docutils manpage writer.
.

2
man/qp_edit.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EDIT" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_EDIT" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_edit \- | Quantum Package >
.

2
man/qp_export_as_tgz.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_EXPORT_AS_TGZ" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_EXPORT_AS_TGZ" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_export_as_tgz \- | Quantum Package >
.

7
man/qp_plugins.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_PLUGINS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_PLUGINS" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_plugins \- | Quantum Package >
.
@ -93,6 +93,11 @@ Uninstall the plugin \fBplugin_name\fP\&.
.UNINDENT
.INDENT 0.0
.TP
.B update
Update the repositories of the plugins. Should be followed by a re\-compilation.
.UNINDENT
.INDENT 0.0
.TP
.B \-n, \-\-name=<plugin_name>
Create a new plugin named \fBplugin_name\fP (in local repository by default).
.UNINDENT

2
man/qp_reset.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_RESET" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_RESET" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_reset \- | Quantum Package >
.

2
man/qp_run.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_RUN" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_RUN" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_run \- | Quantum Package >
.

201
man/qp_set_frozen_core.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_SET_FROZEN_CORE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_SET_FROZEN_CORE" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_frozen_core \- | Quantum Package >
.
@ -35,6 +35,191 @@ Automatically finds \fIn\fP, the number of core electrons. Calls
qp_set_mo_class setting all MOs as \fBActive\fP, except the
n/2 first ones which are set as \fBCore\fP\&. If pseudo\-potentials
are used, all the MOs are set as \fBActive\fP\&.
.TS
center;
|l|l|l|l|.
_
T{
Range
T} T{
Default
T} T{
Small
T} T{
Large
T}
_
T{
H \-> He
T} T{
0
T} T{
0
T} T{
0
T}
_
T{
Li \-> Be
T} T{
0
T} T{
0
T} T{
2
T}
_
T{
B \-> Ne
T} T{
2
T} T{
2
T} T{
2
T}
_
T{
Na \-> Mg
T} T{
2
T} T{
2
T} T{
10
T}
_
T{
Al \-> Ar
T} T{
10
T} T{
2
T} T{
10
T}
_
T{
K \-> Ca
T} T{
10
T} T{
10
T} T{
18
T}
_
T{
Sc \-> Zn
T} T{
10
T} T{
10
T} T{
18
T}
_
T{
Ga \-> Kr
T} T{
18
T} T{
10
T} T{
18
T}
_
T{
Rb \-> Sr
T} T{
18
T} T{
18
T} T{
36
T}
_
T{
Y \-> Cd
T} T{
18
T} T{
18
T} T{
36
T}
_
T{
In \-> Xe
T} T{
36
T} T{
18
T} T{
36
T}
_
T{
Cs \-> Ba
T} T{
36
T} T{
36
T} T{
54
T}
_
T{
La \-> Hg
T} T{
36
T} T{
36
T} T{
54
T}
_
T{
Tl \-> Rn
T} T{
54
T} T{
36
T} T{
54
T}
_
T{
Fr \-> Ra
T} T{
54
T} T{
54
T} T{
86
T}
_
T{
Ac \-> Cn
T} T{
54
T} T{
54
T} T{
86
T}
_
T{
Nh \-> Og
T} T{
86
T} T{
54
T} T{
86
T}
_
.TE
.sp
For elements on the right of the periodic table, \fIqp_set_frozen_core\fP
will work as expected. But for elements on the left, a small core will
@ -46,16 +231,26 @@ Lithium atom will have zero.
.sp
.nf
.ft C
qp_set_frozen_core [\-q] EZFIO_DIR
qp_set_frozen_core [\-q|\-\-query] [(\-l|\-s|\-\-large|\-\-small) EZFIO_DIR
.ft P
.fi
.UNINDENT
.UNINDENT
.INDENT 0.0
.TP
.B \-q
.B \-q, \-\-query
Prints in the standard output the number of core electrons.
.UNINDENT
.INDENT 0.0
.TP
.B \-s, \-\-small
Use a small core.
.UNINDENT
.INDENT 0.0
.TP
.B \-l, \-\-large
Use a large core.
.UNINDENT
.SH AUTHOR
A. Scemama, E. Giner
.SH COPYRIGHT

2
man/qp_set_mo_class.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_SET_MO_CLASS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_SET_MO_CLASS" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_set_mo_class \- | Quantum Package >
.

2
man/qp_stop.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_STOP" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_STOP" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_stop \- | Quantum Package >
.

2
man/qp_update.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QP_UPDATE" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QP_UPDATE" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qp_update \- | Quantum Package >
.

2
man/qpsh.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "QPSH" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "QPSH" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
qpsh \- | Quantum Package >
.

2
man/rs_ks_scf.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "RS_KS_SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "RS_KS_SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
rs_ks_scf \- | Quantum Package >
.

2
man/save_natorb.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SAVE_NATORB" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "SAVE_NATORB" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
save_natorb \- | Quantum Package >
.

10
man/save_one_e_dm.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SAVE_ONE_E_DM" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "SAVE_ONE_E_DM" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
save_one_e_dm \- | Quantum Package >
.
@ -32,15 +32,15 @@ level margin: \\n[rst2man-indent\\n[rst2man-indent-level]]
..
.INDENT 0.0
.INDENT 3.5
Program that computes the one body density on the MO basis
Program that computes the one body density on the MO and AO basis
for $alpha$ and $beta$ electrons from the wave function
stored in the \fI\%EZFIO\fP directory, and then saves it into the
module_aux_quantities\&.
.sp
Then, the global variable \fBaux_quantities data_one_e_dm_alpha_mo\fP
and \fBaux_quantities data_one_e_dm_beta_mo\fP will automatically
read this density in the next calculation. This can be used to perform
damping on the density in RSDFT calculations (see
and \fBaux_quantities data_one_e_dm_beta_mo\fP (and the corresponding for AO)
will automatically ! read this density in the next calculation.
This can be used to perform damping on the density in RSDFT calculations (see
module_density_for_dft).
.sp
Needs:

2
man/save_ortho_mos.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SAVE_ORTHO_MOS" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "SAVE_ORTHO_MOS" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
save_ortho_mos \- | Quantum Package >
.

2
man/scf.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "SCF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "SCF" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
scf \- | Quantum Package >
.

2
man/write_integrals_erf.1
View File

@ -1,6 +1,6 @@
.\" Man page generated from reStructuredText.
.
.TH "WRITE_INTEGRALS_ERF" "1" "Mar 07, 2019" "2.0" "Quantum Package"
.TH "WRITE_INTEGRALS_ERF" "1" "May 28, 2019" "2.0" "Quantum Package"
.SH NAME
write_integrals_erf \- | Quantum Package >
.

1043
ocaml/Element.ml
View File

File diff suppressed because it is too large Load Diff

13
ocaml/Element.mli
View File

@ -1,13 +1,18 @@
exception ElementError of string
type t =
|X
type t = X
|H |He
|Li|Be |B |C |N |O |F |Ne
|Na|Mg |Al|Si|P |S |Cl|Ar
|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
|Rb|Sr|Y |Zr|Nb|Mo|Tc|Ru|Rh|Pd|Ag|Cd|In|Sn|Sb|Te|I |Xe
|Pt
|Cs|Ba|La|Hf|Ta|W |Re|Os|Ir|Pt|Au|Hg|Tl|Pb|Bi|Po|At|Rn
|Fr|Ra|Ac|Rf|Db|Sg|Bh|Hs|Mt|Ds|Rg|Cn|Nh|Fl|Mc|Lv|Ts|Og
|Ce|Pr|Nd|Pm|Sm|Eu|Gd|Tb|Dy|Ho|Er|Tm|Yb|Lu
|Th|Pa|U |Np|Pu|Am|Cm|Bk|Cf|Es|Fm|Md|No|Lr
[@@deriving sexp]
(** String conversion functions *)
@ -19,5 +24,5 @@ val to_long_string : t -> string
val to_charge : t -> Charge.t
val of_charge : Charge.t -> t
val covalent_radius : t -> Qptypes.Positive_float.t
val vdw_radius : t -> Qptypes.Positive_float.t
val vdw_radius : t -> Qptypes.Positive_float.t option
val mass : t -> Qptypes.Positive_float.t

5
ocaml/Input_determinants_by_hand.ml
View File

@ -81,10 +81,7 @@ end = struct
;;
let write_n_det n =
let n_det_old =
Ezfio.get_determinants_n_det ()
in
min n_det_old (Det_number.to_int n)
Det_number.to_int n
|> Ezfio.set_determinants_n_det
;;

5
ocaml/MO_label.ml
View File

@ -6,6 +6,7 @@ type t =
| Natural
| Localized
| Orthonormalized
| MCSCF
| None
[@@deriving sexp]
@ -16,6 +17,7 @@ let to_string = function
| Orthonormalized -> "Orthonormalized"
| Natural -> "Natural"
| Localized -> "Localized"
| MCSCF -> "MCSCF"
| None -> "None"
;;
@ -26,7 +28,8 @@ let of_string s =
| "natural" -> Natural
| "localized" -> Localized
| "orthonormalized" -> Orthonormalized
| "mcscf" -> MCSCF
| "none" -> None
| _ -> (print_endline s ; failwith "MO_label should be one of:
Guess | Orthonormalized | Canonical | Natural | Localized | None.")
Guess | Orthonormalized | Canonical | Natural | Localized | MCSCF | None.")
;;

1
ocaml/MO_label.mli
View File

@ -4,6 +4,7 @@ type t =
| Natural
| Localized
| Orthonormalized
| MCSCF
| None
[@@deriving sexp]

3
ocaml/element_create_db.ml
View File

@ -2,9 +2,6 @@ open Qptypes
open Element
let () =
let indices =
Array.init 78 (fun i -> i)
in
let out_channel =
open_out (Qpackage.root ^ "/data/list_element.txt")
in

48
scripts/generate_h_apply.py
View File

@ -5,6 +5,8 @@ import os
keywords = """
check_double_excitation
copy_buffer
filter_only_connected_to_hf_single
filter_only_connected_to_hf_double
declarations
decls_main
deinit_thread
@ -205,84 +207,84 @@ class H_apply(object):
def filter_only_2h(self):
self["only_2h_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_2h(hole).eqv. .False.) cycle
if (.not.is_a_2h(hole)) cycle
"""
self["only_2h_double"] = """
! ! DIR$ FORCEINLINE
if ( is_a_2h(key).eqv. .False. )cycle
if (.not.is_a_2h(key))cycle
"""
def filter_only_1h(self):
self["only_1h_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h(hole) .eqv. .False.) cycle
if (.not.is_a_1h(hole)) cycle
"""
self["only_1h_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h(key) .eqv. .False.) cycle
if (.not.is_a_1h(key) ) cycle
"""
def filter_only_1p(self):
self["only_1p_single"] = """
! ! DIR$ FORCEINLINE
if ( is_a_1p(hole) .eqv. .False.) cycle
if (.not. is_a_1p(hole) ) cycle
"""
self["only_1p_double"] = """
! ! DIR$ FORCEINLINE
if ( is_a_1p(key) .eqv. .False.) cycle
if (.not. is_a_1p(key) ) cycle
"""
def filter_only_2h1p(self):
self["only_2h1p_single"] = """
! ! DIR$ FORCEINLINE
if ( is_a_2h1p(hole) .eqv. .False.) cycle
if (.not. is_a_2h1p(hole) ) cycle
"""
self["only_2h1p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_2h1p(key) .eqv. .False.) cycle
if (.not.is_a_2h1p(key) ) cycle
"""
def filter_only_2p(self):
self["only_2p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_2p(hole).eqv. .False.) cycle
if (.not.is_a_2p(hole)) cycle
"""
self["only_2p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_2p(key).eqv. .False.) cycle
if (.not.is_a_2p(key)) cycle
"""
def filter_only_1h1p(self):
self["filter_only_1h1p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h1p(hole).eqv..False.) cycle
if (.not.is_a_1h1p(hole)) cycle
"""
self["filter_only_1h1p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h1p(key).eqv..False.) cycle
if (.not.is_a_1h1p(key)) cycle
"""
def filter_only_2h2p(self):
self["filter_only_2h2p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_two_holes_two_particles(hole).eqv..False.) cycle
if (.not.is_a_two_holes_two_particles(hole)) cycle
"""
self["filter_only_2h2p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_two_holes_two_particles(key).eqv..False.) cycle
if (.not.is_a_two_holes_two_particles(key)) cycle
"""
def filter_only_1h2p(self):
self["filter_only_1h2p_single"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h2p(hole).eqv..False.) cycle
if (.not.is_a_1h2p(hole)) cycle
"""
self["filter_only_1h2p_double"] = """
! ! DIR$ FORCEINLINE
if (is_a_1h2p(key).eqv..False.) cycle
if (.not.is_a_1h2p(key)) cycle
"""
@ -294,6 +296,16 @@ class H_apply(object):
if (is_a_two_holes_two_particles(hole)) cycle
"""
def filter_only_connected_to_hf(self):
self["filter_only_connected_to_hf_single"] = """
call connected_to_hf(hole,yes_no)
if (.not.yes_no) cycle
"""
self["filter_only_connected_to_hf_double"] = """
call connected_to_hf(key,yes_no)
if (.not.yes_no) cycle
"""
def set_perturbation(self,pert):
if self.perturbation is not None:

7
scripts/module/create_executables_list.sh
View File

@ -15,5 +15,10 @@ EXES=$(find -L ${QP_ROOT}/src -maxdepth 2 -depth -executable -type f | grep -e "
for EXE in $EXES
do
printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables
case "$(basename $EXE)" in
install) continue;;
uninstall) continue;;
*)
printf "%-30s %s\n" $(basename $EXE) $EXE | sed "s|${QP_ROOT}|\$QP_ROOT|g" >> executables ;;
esac
done

2
src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
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@ -15,6 +15,8 @@ double precision function ao_two_e_integral_erf(i,j,k,l)
double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
integer :: iorder_p(3), iorder_q(3)
double precision :: ao_two_e_integral_schwartz_accel_erf
provide mu_erf
if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l)

138
src/ao_two_e_ints/map_integrals.irp.f
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@ -19,6 +19,10 @@ END_PROVIDER
subroutine two_e_integrals_index(i,j,k,l,i1)
use map_module
implicit none
BEGIN_DOC
! Gives a unique index for i,j,k,l using permtuation symmetry.
! i <-> k, j <-> l, and (i,k) <-> (j,l)
END_DOC
integer, intent(in) :: i,j,k,l
integer(key_kind), intent(out) :: i1
integer(key_kind) :: p,q,r,s,i2
@ -36,14 +40,25 @@ end
subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
use map_module
implicit none
BEGIN_DOC
! Computes the 4 indices $i,j,k,l$ from a unique index $i_1$.
! For 2 indices $i,j$ and $i \le j$, we have
! $p = i(i-1)/2 + j$.
! The key point is that because $j < i$,
! $i(i-1)/2 < p \le i(i+1)/2$. So $i$ can be found by solving
! $i^2 - i - 2p=0$. One obtains $i=1 + \sqrt{1+8p}/2$
! and $j = p - i(i-1)/2$.
! This rule is applied 3 times. First for the symmetry of the
! pairs (i,k) and (j,l), and then for the symmetry within each pair.
END_DOC
integer, intent(out) :: i(8),j(8),k(8),l(8)
integer(key_kind), intent(in) :: i1
integer(key_kind) :: i2,i3
i = 0
i2 = ceiling(0.5d0*(dsqrt(8.d0*dble(i1)+1.d0)-1.d0))
l(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i2)+1.d0)-1.d0))
i2 = ceiling(0.5d0*(dsqrt(dble(shiftl(i1,3)+1))-1.d0))
l(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i2,3)+1))-1.d0))
i3 = i1 - shiftr(i2*i2-i2,1)
k(1) = ceiling(0.5d0*(dsqrt(8.d0*dble(i3)+1.d0)-1.d0))
k(1) = ceiling(0.5d0*(dsqrt(dble(shiftl(i3,3)+1))-1.d0))
j(1) = int(i2 - shiftr(l(1)*l(1)-l(1),1),4)
i(1) = int(i3 - shiftr(k(1)*k(1)-k(1),1),4)
@ -95,16 +110,18 @@ subroutine two_e_integrals_index_reverse(i,j,k,l,i1)
endif
enddo
enddo
do ii=1,8
if (i(ii) /= 0) then
call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
if (i1 /= i2) then
print *, i1, i2
print *, i(ii), j(ii), k(ii), l(ii)
stop 'two_e_integrals_index_reverse failed'
endif
endif
enddo
! This has been tested with up to 1000 AOs, and all the reverse indices are
! correct ! We can remove the test
! do ii=1,8
! if (i(ii) /= 0) then
! call two_e_integrals_index(i(ii),j(ii),k(ii),l(ii),i2)
! if (i1 /= i2) then
! print *, i1, i2
! print *, i(ii), j(ii), k(ii), l(ii)
! stop 'two_e_integrals_index_reverse failed'
! endif
! endif
! enddo
end
@ -196,6 +213,7 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All i are retrieved for j,k,l fixed.
! physicist convention : <ij|kl>
END_DOC
implicit none
integer, intent(in) :: j,k,l, sze
@ -261,6 +279,100 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z
end
subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO bi-electronic integral from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: j,l, sze,sze_max
real(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
if (ao_overlap_abs(j,l) < thresh) then
out_val = 0.d0
return
endif
non_zero_int = 0
do k = 1, sze
do i = 1, sze
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1
out_val_index(1,non_zero_int) = i
out_val_index(2,non_zero_int) = k
out_val(non_zero_int) = tmp
enddo
enddo
end
subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,sze_max,out_val,out_val_index,non_zero_int)
use map_module
implicit none
BEGIN_DOC
! Gets multiple AO two-electron integrals from the AO map .
! All non-zero i are retrieved for j,k,l fixed.
END_DOC
double precision, intent(in) :: thresh
integer, intent(in) :: sze_max
integer, intent(in) :: j,l, n_list,list(2,sze_max)
real(integral_kind), intent(out) :: out_val(sze_max)
integer, intent(out) :: out_val_index(2,sze_max),non_zero_int
integer :: i,k
integer(key_kind) :: hash
double precision :: tmp
PROVIDE ao_two_e_integrals_in_map
non_zero_int = 0
if (ao_overlap_abs(j,l) < thresh) then
out_val = 0.d0
return
endif
non_zero_int = 0
integer :: kk
do kk = 1, n_list
k = list(1,kk)
i = list(2,kk)
integer, external :: ao_l4
double precision, external :: ao_two_e_integral
!DIR$ FORCEINLINE
if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then
cycle
endif
call two_e_integrals_index(i,j,k,l,hash)
call map_get(ao_integrals_map, hash,tmp)
if (dabs(tmp) < thresh ) cycle
non_zero_int = non_zero_int+1
out_val_index(1,non_zero_int) = i
out_val_index(2,non_zero_int) = k
out_val(non_zero_int) = tmp
enddo
end
function get_ao_map_size()
implicit none
integer (map_size_kind) :: get_ao_map_size

14
src/aux_quantities/EZFIO.cfg
View File

@ -24,3 +24,17 @@ type: double precision
size: (mo_basis.mo_num,mo_basis.mo_num,determinants.n_states)
[data_one_e_dm_alpha_ao]
interface: ezfio, provider
doc: Alpha one body density matrix on the |AO| basis computed with the wave function
type: double precision
size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)
[data_one_e_dm_beta_ao]
interface: ezfio, provider
doc: Beta one body density matrix on the |AO| basis computed with the wave function
type: double precision
size: (ao_basis.ao_num,ao_basis.ao_num,determinants.n_states)

6
src/becke_numerical_grid/EZFIO.cfg
View File

@ -8,3 +8,9 @@ default: 2
type: integer
doc: Total number of grid points
interface: ezfio
[thresh_grid]
type: double precision
doc: threshold on the weight of a given grid point
interface: ezfio,provider,ocaml
default: 1.e-20

9
src/becke_numerical_grid/atomic_number.irp.f Normal file
View File

@ -0,0 +1,9 @@
BEGIN_PROVIDER [ integer, grid_atomic_number, (nucl_num) ]
implicit none
BEGIN_DOC
! Atomic number used to adjust the grid
END_DOC
grid_atomic_number(:) = max(1,int(nucl_charge(:)))
END_PROVIDER

6
src/becke_numerical_grid/grid_becke.irp.f
View File

@ -146,7 +146,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_
x = grid_points_radial(j)
! value of the radial coordinate for the integration
r = knowles_function(alpha_knowles(int(nucl_charge(i))),m_knowles,x)
r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
! explicit values of the grid points centered around each atom
do k = 1, n_points_integration_angular
@ -232,8 +232,8 @@ BEGIN_PROVIDER [double precision, final_weight_at_r, (n_points_integration_angul
do i = 1, n_points_radial_grid -1 !for each radial grid attached to the "jth" atom
x = grid_points_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
do k = 1, n_points_integration_angular ! for each angular point attached to the "jth" atom
contrib_integration = derivative_knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)&
*knowles_function(alpha_knowles(int(nucl_charge(j))),m_knowles,x)**2
contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)&
*knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)**2
final_weight_at_r(k,i,j) = weights_angular_points(k) * weight_at_r(k,i,j) * contrib_integration * dr_radial_integral
if(isnan(final_weight_at_r(k,i,j)))then
print*,'isnan(final_weight_at_r(k,i,j))'

53
src/becke_numerical_grid/grid_becke_per_atom.irp.f Normal file
View File

@ -0,0 +1,53 @@
BEGIN_PROVIDER [integer, n_pts_per_atom, (nucl_num)]
&BEGIN_PROVIDER [integer, n_pts_max_per_atom]
BEGIN_DOC
! Number of points which are non zero
END_DOC
integer :: i,j,k,l
n_pts_per_atom = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
n_pts_per_atom(j) += 1
enddo
enddo
enddo
n_pts_max_per_atom = maxval(n_pts_per_atom)
END_PROVIDER
BEGIN_PROVIDER [double precision, final_grid_points_per_atom, (3,n_pts_max_per_atom,nucl_num)]
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_per_atom, (n_pts_max_per_atom,nucl_num) ]
&BEGIN_PROVIDER [integer, index_final_points_per_atom, (3,n_pts_max_per_atom,nucl_num) ]
&BEGIN_PROVIDER [integer, index_final_points_per_atom_reverse, (n_points_integration_angular,n_points_radial_grid,nucl_num) ]
implicit none
integer :: i,j,k,l,i_count(nucl_num)
double precision :: r(3)
i_count = 0
do j = 1, nucl_num
do i = 1, n_points_radial_grid -1
do k = 1, n_points_integration_angular
if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
cycle
endif
i_count(j) += 1
final_grid_points_per_atom(1,i_count(j),j) = grid_points_per_atom(1,k,i,j)
final_grid_points_per_atom(2,i_count(j),j) = grid_points_per_atom(2,k,i,j)
final_grid_points_per_atom(3,i_count(j),j) = grid_points_per_atom(3,k,i,j)
final_weight_at_r_vector_per_atom(i_count(j),j) = final_weight_at_r(k,i,j)
index_final_points_per_atom(1,i_count(j),j) = k
index_final_points_per_atom(2,i_count(j),j) = i
index_final_points_per_atom(3,i_count(j),j) = j
index_final_points_per_atom_reverse(k,i,j) = i_count(j)
enddo
enddo
enddo
END_PROVIDER

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