diff --git a/CITATION.cff b/CITATION.cff
index 9cd186d2..a391b8fa 100644
--- a/CITATION.cff
+++ b/CITATION.cff
@@ -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
diff --git a/INSTALL.rst b/INSTALL.rst
index cc5b512a..baf7f051 100644
--- a/INSTALL.rst
+++ b/INSTALL.rst
@@ -45,6 +45,8 @@ Requirements
- |ZeroMQ| : networking library
- `GMP `_ : Gnu Multiple Precision Arithmetic Library
- |OCaml| compiler with |OPAM| package manager
+- `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:
+ ``_
+ 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:
+ ``_
+ 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
-----
diff --git a/README.md b/README.md
index c94adb69..e7fab0c9 100644
--- a/README.md
+++ b/README.md
@@ -1,12 +1,28 @@
# Quantum Package 2.0
+
-*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
diff --git a/bin/qp_plugins b/bin/qp_plugins
index dc14b8ea..b32f907f 100755
--- a/bin/qp_plugins
+++ b/bin/qp_plugins
@@ -6,6 +6,7 @@ Usage:
qp_plugins download [-n ]
qp_plugins install ...
qp_plugins uninstall
+ qp_plugins update [-r ]
qp_plugins create -n [-r ] [...]
Options:
@@ -23,6 +24,8 @@ Options:
uninstall Uninstall a plugin
+ update Update the repository
+
create
-n --name= Create a new plugin named
-r --repository= 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[""] = [os.path.normpath(name) for name in arguments[""]]
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)
diff --git a/bin/qp_set_frozen_core b/bin/qp_set_frozen_core
index 88e94230..25b450dd 100755
--- a/bin/qp_set_frozen_core
+++ b/bin/qp_set_frozen_core
@@ -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))
diff --git a/bin/qp_set_frozen_large_core b/bin/qp_set_frozen_large_core
new file mode 100755
index 00000000..cce5ca70
--- /dev/null
+++ b/bin/qp_set_frozen_large_core
@@ -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)
diff --git a/bin/qp_tunnel b/bin/qp_tunnel
new file mode 100755
index 00000000..554c28ae
--- /dev/null
+++ b/bin/qp_tunnel
@@ -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 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[""]
+ 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)
diff --git a/config/ifort_avx.cfg b/config/ifort_avx.cfg
index d3fcd1f0..7a13348c 100644
--- a/config/ifort_avx.cfg
+++ b/config/ifort_avx.cfg
@@ -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
#################
diff --git a/config/ifort_avx_mpi.cfg b/config/ifort_avx_mpi.cfg
index a6784058..550dbf91 100644
--- a/config/ifort_avx_mpi.cfg
+++ b/config/ifort_avx_mpi.cfg
@@ -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
diff --git a/config/ifort_epyc.cfg b/config/ifort_epyc.cfg
new file mode 100644
index 00000000..1b2427de
--- /dev/null
+++ b/config/ifort_epyc.cfg
@@ -0,0 +1,63 @@
+# Common flags
+##############
+#
+# -mkl=[parallel|sequential] : Use the MKL library
+# --ninja : Allow the utilisation of ninja. It is mandatory !
+# --align=32 : Align all provided arrays on a 32-byte boundary
+#
+[COMMON]
+FC : ifort -fpic
+LAPACK_LIB : -mkl=parallel
+IRPF90 : irpf90
+IRPF90_FLAGS : --ninja --align=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
+
diff --git a/configure b/configure
index 0acf7f6b..c343c243 100755
--- a/configure
+++ b/configure
@@ -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."
diff --git a/data/basis/00_README.rst b/data/basis/00_README.rst
index 02b23f20..9d3510c3 100644
--- a/data/basis/00_README.rst
+++ b/data/basis/00_README.rst
@@ -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
diff --git a/data/basis/aug-cc-pv5z_ecp_ncsu b/data/basis/aug-cc-pv5z_ecp_ncsu
new file mode 100644
index 00000000..1fd4b7d9
--- /dev/null
+++ b/data/basis/aug-cc-pv5z_ecp_ncsu
@@ -0,0 +1,3535 @@
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diff --git a/data/basis/aug-cc-pvdz_ecp_ncsu b/data/basis/aug-cc-pvdz_ecp_ncsu
new file mode 100644
index 00000000..9c1d4dfc
--- /dev/null
+++ b/data/basis/aug-cc-pvdz_ecp_ncsu
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diff --git a/data/basis/aug-cc-pvqz_ecp_ncsu b/data/basis/aug-cc-pvqz_ecp_ncsu
new file mode 100644
index 00000000..f55577aa
--- /dev/null
+++ b/data/basis/aug-cc-pvqz_ecp_ncsu
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diff --git a/data/basis/aug-cc-pvtz_ecp_ncsu b/data/basis/aug-cc-pvtz_ecp_ncsu
new file mode 100644
index 00000000..0d1bfa10
--- /dev/null
+++ b/data/basis/aug-cc-pvtz_ecp_ncsu
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diff --git a/data/basis/cc-pv5z_ecp_ncsu b/data/basis/cc-pv5z_ecp_ncsu
new file mode 100644
index 00000000..a911b195
--- /dev/null
+++ b/data/basis/cc-pv5z_ecp_ncsu
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diff --git a/data/basis/cc-pvdz_ecp_ncsu b/data/basis/cc-pvdz_ecp_ncsu
new file mode 100644
index 00000000..8d35e8d2
--- /dev/null
+++ b/data/basis/cc-pvdz_ecp_ncsu
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diff --git a/data/basis/cc-pvqz_ecp_ncsu b/data/basis/cc-pvqz_ecp_ncsu
new file mode 100644
index 00000000..12bbb2e3
--- /dev/null
+++ b/data/basis/cc-pvqz_ecp_ncsu
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diff --git a/data/basis/cc-pvtz_ecp_ncsu b/data/basis/cc-pvtz_ecp_ncsu
new file mode 100644
index 00000000..97646f97
--- /dev/null
+++ b/data/basis/cc-pvtz_ecp_ncsu
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+ 1 159.152840 0.00003400
+ 2 83.322776 -0.00012900
+ 3 44.840311 -0.00080200
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+ 11 0.257656 -0.00806100
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+ 8 2.290080 0.19646600
+ 9 1.202173 -1.65940600
+ 10 0.607647 0.39150000
+ 11 0.257656 1.24328400
+ 12 0.090897 -0.95752900
+ 13 0.041925 -0.05609100
+P 1
+ 1 0.041925 1.00000000
+D 11
+ 1 226.693527 0.00001500
+ 2 73.010278 0.00410800
+ 3 38.536518 0.02822300
+ 4 18.726700 0.06932300
+ 5 9.155485 0.15604500
+ 6 4.540884 0.25123800
+ 7 2.241175 0.29746300
+ 8 1.085869 0.27498100
+ 9 0.510612 0.19309800
+ 10 0.229608 0.08639300
+ 11 0.095781 0.01464500
+D 11
+ 1 226.693527 -0.00001300
+ 2 73.010278 -0.00525200
+ 3 38.536518 -0.03498200
+ 4 18.726700 -0.08895000
+ 5 9.155485 -0.20719400
+ 6 4.540884 -0.30259700
+ 7 2.241175 -0.17932700
+ 8 1.085869 0.16906900
+ 9 0.510612 0.40590400
+ 10 0.229608 0.34187100
+ 11 0.095781 0.11708000
+D 11
+ 1 226.693527 0.00001600
+ 2 73.010278 0.00615700
+ 3 38.536518 0.04036100
+ 4 18.726700 0.10603800
+ 5 9.155485 0.26329900
+ 6 4.540884 0.28849600
+ 7 2.241175 -0.18674500
+ 8 1.085869 -0.59153900
+ 9 0.510612 -0.13868100
+ 10 0.229608 0.54774900
+ 11 0.095781 0.36235300
+D 1
+ 1 0.095781 1.00000000
+F 1
+ 1 1.316717 1.00000000
+F 1
+ 1 5.230236 1.00000000
+G 1
+ 1 3.445758 1.00000000
+
+ZINC
+ S 13
+ 1 114.485022 0.00042900
+ 2 61.996430 -0.01933900
+ 3 40.117132 0.08625400
+ 4 20.119649 -0.08895500
+ 5 10.171676 -0.40267100
+ 6 5.601641 0.06730400
+ 7 2.864122 0.47921500
+ 8 1.592779 0.50396000
+ 9 0.826525 0.22208800
+ 10 0.263975 0.01220300
+ 11 0.145302 -0.00430000
+ 12 0.068195 0.00124300
+ 13 0.031465 -0.00026700
+S 13
+ 1 114.485022 -0.00010900
+ 2 61.996430 0.00445900
+ 3 40.117132 -0.02006700
+ 4 20.119649 0.02233800
+ 5 10.171676 0.09669800
+ 6 5.601641 -0.02196600
+ 7 2.864122 -0.12876800
+ 8 1.592779 -0.18170600
+ 9 0.826525 -0.16231100
+ 10 0.263975 0.11626400
+ 11 0.145302 0.41131400
+ 12 0.068195 0.49425700
+ 13 0.031465 0.13810300
+S 13
+ 1 114.485022 0.00066600
+ 2 61.996430 0.00626900
+ 3 40.117132 -0.04660300
+ 4 20.119649 0.05039900
+ 5 10.171676 0.36349300
+ 6 5.601641 -0.24284000
+ 7 2.864122 -0.38228100
+ 8 1.592779 -0.86156700
+ 9 0.826525 0.70607700
+ 10 0.263975 1.49500100
+ 11 0.145302 -0.45399400
+ 12 0.068195 -0.59782200
+ 13 0.031465 -0.25611700
+S 13
+ 1 114.485022 0.00070400
+ 2 61.996430 0.01284100
+ 3 40.117132 -0.08591000
+ 4 20.119649 0.11798200
+ 5 10.171676 0.63016400
+ 6 5.601641 -0.60034400
+ 7 2.864122 -1.24906000
+ 8 1.592779 -0.32949800
+ 9 0.826525 2.59246900
+ 10 0.263975 -1.00448100
+ 11 0.145302 -1.37951400
+ 12 0.068195 1.04684200
+ 13 0.031465 0.32467600
+S 1
+ 1 0.031465 1.00000000
+P 13
+ 1 158.770986 -0.00015300
+ 2 75.802876 0.00189300
+ 3 44.547824 0.01046100
+ 4 31.445269 -0.04514100
+ 5 13.080125 -0.08420100
+ 6 7.788616 0.10497300
+ 7 4.195040 0.30771400
+ 8 2.362276 0.36856300
+ 9 1.302584 0.28633600
+ 10 0.660704 0.09515600
+ 11 0.249042 0.00585100
+ 12 0.091781 -0.00003400
+ 13 0.048931 0.00025200
+P 13
+ 1 158.770986 0.00005300
+ 2 75.802876 -0.00057100
+ 3 44.547824 -0.00107300
+ 4 31.445269 0.00746300
+ 5 13.080125 0.01867600
+ 6 7.788616 -0.02809000
+ 7 4.195040 -0.05443800
+ 8 2.362276 -0.09374400
+ 9 1.302584 -0.05416900
+ 10 0.660704 -0.00797200
+ 11 0.249042 0.35619800
+ 12 0.091781 0.41239900
+ 13 0.048931 0.36132100
+P 13
+ 1 158.770986 -0.00017000
+ 2 75.802876 0.00060400
+ 3 44.547824 -0.01998700
+ 4 31.445269 0.06115300
+ 5 13.080125 0.06731700
+ 6 7.788616 -0.13921100
+ 7 4.195040 -0.52704100
+ 8 2.362276 -0.17619400
+ 9 1.302584 0.03712900
+ 10 0.660704 1.07932200
+ 11 0.249042 -0.05014900
+ 12 0.091781 -0.68897100
+ 13 0.048931 0.03733100
+P 13
+ 1 158.770986 -0.00078100
+ 2 75.802876 0.00785500
+ 3 44.547824 -0.00867100
+ 4 31.445269 -0.04055300
+ 5 13.080125 -0.20006200
+ 6 7.788616 0.52859900
+ 7 4.195040 0.52855200
+ 8 2.362276 0.24357600
+ 9 1.302584 -1.80718200
+ 10 0.660704 0.62949600
+ 11 0.249042 1.13761300
+ 12 0.091781 -1.06715000
+ 13 0.048931 0.02219000
+P 1
+ 1 0.048931 1.00000000
+D 11
+ 1 270.014061 -0.00001600
+ 2 100.161579 0.00069600
+ 3 43.530609 0.01353600
+ 4 21.262419 0.06935000
+ 5 10.577821 0.14955900
+ 6 5.343620 0.23958800
+ 7 2.704857 0.28674400
+ 8 1.353018 0.27145900
+ 9 0.660873 0.20242600
+ 10 0.309149 0.10330700
+ 11 0.133879 0.02321100
+D 11
+ 1 270.014061 0.00001300
+ 2 100.161579 -0.00088900
+ 3 43.530609 -0.01864000
+ 4 21.262419 -0.09464600
+ 5 10.577821 -0.21565900
+ 6 5.343620 -0.32246900
+ 7 2.704857 -0.19752900
+ 8 1.353018 0.16444800
+ 9 0.660873 0.41001700
+ 10 0.309149 0.32783800
+ 11 0.133879 0.10574900
+D 11
+ 1 270.014061 0.00000700
+ 2 100.161579 0.00086800
+ 3 43.530609 0.02163100
+ 4 21.262419 0.10774800
+ 5 10.577821 0.27899700
+ 6 5.343620 0.31454300
+ 7 2.704857 -0.24192600
+ 8 1.353018 -0.60241500
+ 9 0.660873 -0.11801300
+ 10 0.309149 0.54548200
+ 11 0.133879 0.36382900
+D 1
+ 1 0.133879 1.00000000
+F 1
+ 1 1.520399 1.00000000
+F 1
+ 1 6.000349 1.00000000
+G 1
+ 1 4.099533 1.00000000
+
+
diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu
index ee17ba13..ab54ffa9 100644
--- a/data/pseudo/ncsu
+++ b/data/pseudo/ncsu
@@ -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
diff --git a/data/qp2.png b/data/qp2.png
index f15ded98..55dac420 100644
Binary files a/data/qp2.png and b/data/qp2.png differ
diff --git a/docs/source/modules/ao_two_e_ints.rst b/docs/source/modules/ao_two_e_ints.rst
index 3c833a90..64a942f4 100644
--- a/docs/source/modules/ao_two_e_ints.rst
+++ b/docs/source/modules/ao_two_e_ints.rst
@@ -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 :
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`
diff --git a/docs/source/modules/aux_quantities.rst b/docs/source/modules/aux_quantities.rst
index e71dc325..c305c1fa 100644
--- a/docs/source/modules/aux_quantities.rst
+++ b/docs/source/modules/aux_quantities.rst
@@ -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
+
diff --git a/docs/source/modules/becke_numerical_grid.rst b/docs/source/modules/becke_numerical_grid.rst
index 7868a547..d0ea3351 100644
--- a/docs/source/modules/becke_numerical_grid.rst
+++ b/docs/source/modules/becke_numerical_grid.rst
@@ -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`
diff --git a/docs/source/modules/bitmask.rst b/docs/source/modules/bitmask.rst
index 3e7f9077..f07d5dd9 100644
--- a/docs/source/modules/bitmask.rst
+++ b/docs/source/modules/bitmask.rst
@@ -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`
diff --git a/docs/source/modules/cipsi.rst b/docs/source/modules/cipsi.rst
index af9f600d..a03b2e3c 100644
--- a/docs/source/modules/cipsi.rst
+++ b/docs/source/modules/cipsi.rst
@@ -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`
diff --git a/docs/source/modules/cis.rst b/docs/source/modules/cis.rst
index 7943d7ce..151e3bda 100644
--- a/docs/source/modules/cis.rst
+++ b/docs/source/modules/cis.rst
@@ -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`
+
diff --git a/docs/source/modules/cisd.rst b/docs/source/modules/cisd.rst
index 7816de30..94c6408f 100644
--- a/docs/source/modules/cisd.rst
+++ b/docs/source/modules/cisd.rst
@@ -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`
+
diff --git a/docs/source/modules/density_for_dft.rst b/docs/source/modules/density_for_dft.rst
index fb48eb83..bf293eba 100644
--- a/docs/source/modules/density_for_dft.rst
+++ b/docs/source/modules/density_for_dft.rst
@@ -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
diff --git a/docs/source/modules/determinants.rst b/docs/source/modules/determinants.rst
index 0f2b7348..9b0fab33 100644
--- a/docs/source/modules/determinants.rst
+++ b/docs/source/modules/determinants.rst
@@ -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`
diff --git a/docs/source/modules/dft_utils_in_r.rst b/docs/source/modules/dft_utils_in_r.rst
index a5164ee5..0cfa30d6 100644
--- a/docs/source/modules/dft_utils_in_r.rst
+++ b/docs/source/modules/dft_utils_in_r.rst
@@ -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`
+
diff --git a/docs/source/modules/dft_utils_one_e.rst b/docs/source/modules/dft_utils_one_e.rst
index 1e78a3f4..05a75570 100644
--- a/docs/source/modules/dft_utils_one_e.rst
+++ b/docs/source/modules/dft_utils_one_e.rst
@@ -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
diff --git a/docs/source/modules/ezfio_files.rst b/docs/source/modules/ezfio_files.rst
index f9cb0ade..22329d4f 100644
--- a/docs/source/modules/ezfio_files.rst
+++ b/docs/source/modules/ezfio_files.rst
@@ -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`
diff --git a/docs/source/modules/hartree_fock.rst b/docs/source/modules/hartree_fock.rst
index 90857d0b..415c8973 100644
--- a/docs/source/modules/hartree_fock.rst
+++ b/docs/source/modules/hartree_fock.rst
@@ -51,6 +51,7 @@ Programs
--------
* :ref:`scf`
+ * :ref:`test`
Providers
---------
diff --git a/docs/source/modules/mo_basis.rst b/docs/source/modules/mo_basis.rst
index aae2e481..1c6e3c66 100644
--- a/docs/source/modules/mo_basis.rst
+++ b/docs/source/modules/mo_basis.rst
@@ -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:
diff --git a/docs/source/modules/mpi.rst b/docs/source/modules/mpi.rst
index 5dde771a..3711b26c 100644
--- a/docs/source/modules/mpi.rst
+++ b/docs/source/modules/mpi.rst
@@ -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`
diff --git a/docs/source/modules/nuclei.rst b/docs/source/modules/nuclei.rst
index 0bd4b325..04ff1f5b 100644
--- a/docs/source/modules/nuclei.rst
+++ b/docs/source/modules/nuclei.rst
@@ -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)
diff --git a/docs/source/modules/scf_utils.rst b/docs/source/modules/scf_utils.rst
index 4bf431b9..d32daf5f 100644
--- a/docs/source/modules/scf_utils.rst
+++ b/docs/source/modules/scf_utils.rst
@@ -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:
diff --git a/docs/source/modules/tools.rst b/docs/source/modules/tools.rst
index d8e2aa46..2ad351c7 100644
--- a/docs/source/modules/tools.rst
+++ b/docs/source/modules/tools.rst
@@ -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`
diff --git a/docs/source/modules/utils.rst b/docs/source/modules/utils.rst
index f11ee43e..d7d078ca 100644
--- a/docs/source/modules/utils.rst
+++ b/docs/source/modules/utils.rst
@@ -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:
diff --git a/docs/source/programmers_guide/index_providers.rst b/docs/source/programmers_guide/index_providers.rst
index 179d90c4..a491f509 100644
--- a/docs/source/programmers_guide/index_providers.rst
+++ b/docs/source/programmers_guide/index_providers.rst
@@ -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`
diff --git a/docs/source/programs/fci.rst b/docs/source/programs/fci.rst
index c5717b1a..e037c974 100644
--- a/docs/source/programs/fci.rst
+++ b/docs/source/programs/fci.rst
@@ -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`
diff --git a/docs/source/programs/save_one_e_dm.rst b/docs/source/programs/save_one_e_dm.rst
index 5758aad6..a47a0af8 100644
--- a/docs/source/programs/save_one_e_dm.rst
+++ b/docs/source/programs/save_one_e_dm.rst
@@ -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:
diff --git a/docs/source/research.bib b/docs/source/research.bib
index 348c5a15..67a40766 100644
--- a/docs/source/research.bib
+++ b/docs/source/research.bib
@@ -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}},
diff --git a/docs/source/users_guide/qp_plugins.rst b/docs/source/users_guide/qp_plugins.rst
index 18a41ba8..bea6fd9f 100644
--- a/docs/source/users_guide/qp_plugins.rst
+++ b/docs/source/users_guide/qp_plugins.rst
@@ -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=
Create a new plugin named ``plugin_name`` (in local repository by default).
diff --git a/docs/source/users_guide/qp_set_frozen_core.rst b/docs/source/users_guide/qp_set_frozen_core.rst
index 09231c32..d404ff59 100644
--- a/docs/source/users_guide/qp_set_frozen_core.rst
+++ b/docs/source/users_guide/qp_set_frozen_core.rst
@@ -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.
+
diff --git a/etc/.gitignore b/etc/.gitignore
index 6fbf4389..1f5036f0 100644
--- a/etc/.gitignore
+++ b/etc/.gitignore
@@ -1 +1,2 @@
00.qp_root
+local.rc
diff --git a/etc/local.rc b/etc/local.rc
index 83d4b34b..954b315b 100644
--- a/etc/local.rc
+++ b/etc/local.rc
@@ -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
diff --git a/man/cis.1 b/man/cis.1
index 5bfa5045..d533b377 100644
--- a/man/cis.1
+++ b/man/cis.1
@@ -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 >
.
diff --git a/man/cisd.1 b/man/cisd.1
index e123534f..33d6212e 100644
--- a/man/cisd.1
+++ b/man/cisd.1
@@ -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 >
.
diff --git a/man/configure.1 b/man/configure.1
index 97b74e0d..c3ec2bd8 100644
--- a/man/configure.1
+++ b/man/configure.1
@@ -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 >
.
diff --git a/man/diagonalize_h.1 b/man/diagonalize_h.1
index ba943f6c..3f4a3a30 100644
--- a/man/diagonalize_h.1
+++ b/man/diagonalize_h.1
@@ -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 >
.
diff --git a/man/excited_states.1 b/man/excited_states.1
index f140561f..37d343d2 100644
--- a/man/excited_states.1
+++ b/man/excited_states.1
@@ -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 >
.
diff --git a/man/fci.1 b/man/fci.1
index 389f6453..5312866e 100644
--- a/man/fci.1
+++ b/man/fci.1
@@ -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
diff --git a/man/fcidump.1 b/man/fcidump.1
index 93d87ddd..e3ad0d11 100644
--- a/man/fcidump.1
+++ b/man/fcidump.1
@@ -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 >
.
diff --git a/man/four_idx_transform.1 b/man/four_idx_transform.1
index a909c524..9188fe72 100644
--- a/man/four_idx_transform.1
+++ b/man/four_idx_transform.1
@@ -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 >
.
diff --git a/man/interfaces.1 b/man/interfaces.1
index c3f6625c..9cd6a115 100644
--- a/man/interfaces.1
+++ b/man/interfaces.1
@@ -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 >
.
diff --git a/man/ks_scf.1 b/man/ks_scf.1
index 1b2651ca..b57a3342 100644
--- a/man/ks_scf.1
+++ b/man/ks_scf.1
@@ -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 >
.
diff --git a/man/molden.1 b/man/molden.1
index 5cc2824e..d92a75e3 100644
--- a/man/molden.1
+++ b/man/molden.1
@@ -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 >
.
diff --git a/man/natural_orbitals.1 b/man/natural_orbitals.1
index 56185c52..5aa70b42 100644
--- a/man/natural_orbitals.1
+++ b/man/natural_orbitals.1
@@ -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 >
.
diff --git a/man/plugins.1 b/man/plugins.1
index d1c319a2..4a680ec6 100644
--- a/man/plugins.1
+++ b/man/plugins.1
@@ -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 >
.
diff --git a/man/print_ci_vectors.1 b/man/print_ci_vectors.1
new file mode 100644
index 00000000..3905e63e
--- /dev/null
+++ b/man/print_ci_vectors.1
@@ -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.
+.
diff --git a/man/print_e_conv.1 b/man/print_e_conv.1
index fb65e355..4fc03a3d 100644
--- a/man/print_e_conv.1
+++ b/man/print_e_conv.1
@@ -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 >
.
diff --git a/man/print_wf.1 b/man/print_wf.1
index bc2fa570..a1ae9233 100644
--- a/man/print_wf.1
+++ b/man/print_wf.1
@@ -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 >
.
diff --git a/man/printing.1 b/man/printing.1
index 4fd17a27..7b0e2514 100644
--- a/man/printing.1
+++ b/man/printing.1
@@ -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 >
.
diff --git a/man/pt2.1 b/man/pt2.1
index e54469fe..de04c26d 100644
--- a/man/pt2.1
+++ b/man/pt2.1
@@ -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 >
.
diff --git a/man/qp_convert_output_to_ezfio.1 b/man/qp_convert_output_to_ezfio.1
index d5f6f147..7378da9f 100644
--- a/man/qp_convert_output_to_ezfio.1
+++ b/man/qp_convert_output_to_ezfio.1
@@ -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 >
.
diff --git a/man/qp_create_ezfio.1 b/man/qp_create_ezfio.1
new file mode 100644
index 00000000..0fe7ffaf
--- /dev/null
+++ b/man/qp_create_ezfio.1
@@ -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 [\-c ] [\-d ]
+ [\-h] [\-m ] [\-o EZFIO_DIR] [\-p ] [\-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=
+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\fP is set to \fBshow\fP, the list of all available basis
+sets is displayed.
+.UNINDENT
+.INDENT 0.0
+.TP
+.B \-c, \-\-charge=
+Total charge of the molecule. Default is 0.
+.UNINDENT
+.INDENT 0.0
+.TP
+.B \-d, \-\-dummy=
+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=
+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 , \-\-pseudo=
+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.
+.
diff --git a/man/qp_edit.1 b/man/qp_edit.1
index 94b8cb7a..20167ac3 100644
--- a/man/qp_edit.1
+++ b/man/qp_edit.1
@@ -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 >
.
diff --git a/man/qp_export_as_tgz.1 b/man/qp_export_as_tgz.1
index f5d93a01..d0b5a58b 100644
--- a/man/qp_export_as_tgz.1
+++ b/man/qp_export_as_tgz.1
@@ -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 >
.
diff --git a/man/qp_plugins.1 b/man/qp_plugins.1
index 890f7254..cf1f94a9 100644
--- a/man/qp_plugins.1
+++ b/man/qp_plugins.1
@@ -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=
Create a new plugin named \fBplugin_name\fP (in local repository by default).
.UNINDENT
diff --git a/man/qp_reset.1 b/man/qp_reset.1
index c9481bda..bfa38f6f 100644
--- a/man/qp_reset.1
+++ b/man/qp_reset.1
@@ -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 >
.
diff --git a/man/qp_run.1 b/man/qp_run.1
index 583bce63..7f1f106e 100644
--- a/man/qp_run.1
+++ b/man/qp_run.1
@@ -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 >
.
diff --git a/man/qp_set_frozen_core.1 b/man/qp_set_frozen_core.1
index 2e8ab3f4..9f40b0b2 100644
--- a/man/qp_set_frozen_core.1
+++ b/man/qp_set_frozen_core.1
@@ -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
diff --git a/man/qp_set_mo_class.1 b/man/qp_set_mo_class.1
index 3dc3cb76..7cc5b84d 100644
--- a/man/qp_set_mo_class.1
+++ b/man/qp_set_mo_class.1
@@ -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 >
.
diff --git a/man/qp_stop.1 b/man/qp_stop.1
index f183cd2a..6ee8be22 100644
--- a/man/qp_stop.1
+++ b/man/qp_stop.1
@@ -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 >
.
diff --git a/man/qp_update.1 b/man/qp_update.1
index 2270b0d0..89808d41 100644
--- a/man/qp_update.1
+++ b/man/qp_update.1
@@ -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 >
.
diff --git a/man/qpsh.1 b/man/qpsh.1
index 6ece5c35..b8f777e8 100644
--- a/man/qpsh.1
+++ b/man/qpsh.1
@@ -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 >
.
diff --git a/man/rs_ks_scf.1 b/man/rs_ks_scf.1
index 2c54c2ef..d09e993a 100644
--- a/man/rs_ks_scf.1
+++ b/man/rs_ks_scf.1
@@ -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 >
.
diff --git a/man/save_natorb.1 b/man/save_natorb.1
index 3f14b228..930bc613 100644
--- a/man/save_natorb.1
+++ b/man/save_natorb.1
@@ -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 >
.
diff --git a/man/save_one_e_dm.1 b/man/save_one_e_dm.1
index f49acb7a..cd8b665d 100644
--- a/man/save_one_e_dm.1
+++ b/man/save_one_e_dm.1
@@ -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:
diff --git a/man/save_ortho_mos.1 b/man/save_ortho_mos.1
index 0874c79a..1f168802 100644
--- a/man/save_ortho_mos.1
+++ b/man/save_ortho_mos.1
@@ -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 >
.
diff --git a/man/scf.1 b/man/scf.1
index 1817bebc..4274f341 100644
--- a/man/scf.1
+++ b/man/scf.1
@@ -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 >
.
diff --git a/man/write_integrals_erf.1 b/man/write_integrals_erf.1
index e863c478..26f7b984 100644
--- a/man/write_integrals_erf.1
+++ b/man/write_integrals_erf.1
@@ -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 >
.
diff --git a/ocaml/Element.ml b/ocaml/Element.ml
index bd080f00..f0d4455d 100644
--- a/ocaml/Element.ml
+++ b/ocaml/Element.ml
@@ -3,74 +3,142 @@ open Qptypes
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]
let of_string x =
match (String.capitalize_ascii (String.lowercase_ascii x)) with
-| "X" | "Dummy" -> X
-| "H" | "Hydrogen" -> H
-| "He" | "Helium" -> He
-| "Li" | "Lithium" -> Li
-| "Be" | "Beryllium" -> Be
-| "B" | "Boron" -> B
-| "C" | "Carbon" -> C
-| "N" | "Nitrogen" -> N
-| "O" | "Oxygen" -> O
-| "F" | "Fluorine" -> F
-| "Ne" | "Neon" -> Ne
-| "Na" | "Sodium" -> Na
-| "Mg" | "Magnesium" -> Mg
-| "Al" | "Aluminum" -> Al
-| "Si" | "Silicon" -> Si
-| "P" | "Phosphorus" -> P
-| "S" | "Sulfur" -> S
-| "Cl" | "Chlorine" -> Cl
-| "Ar" | "Argon" -> Ar
-| "K" | "Potassium" -> K
-| "Ca" | "Calcium" -> Ca
-| "Sc" | "Scandium" -> Sc
-| "Ti" | "Titanium" -> Ti
-| "V" | "Vanadium" -> V
-| "Cr" | "Chromium" -> Cr
-| "Mn" | "Manganese" -> Mn
-| "Fe" | "Iron" -> Fe
-| "Co" | "Cobalt" -> Co
-| "Ni" | "Nickel" -> Ni
-| "Cu" | "Copper" -> Cu
-| "Zn" | "Zinc" -> Zn
-| "Ga" | "Gallium" -> Ga
-| "Ge" | "Germanium" -> Ge
-| "As" | "Arsenic" -> As
-| "Se" | "Selenium" -> Se
-| "Br" | "Bromine" -> Br
-| "Kr" | "Krypton" -> Kr
-| "Rb" | "Rubidium" -> Rb
-| "Sr" | "Strontium" -> Sr
-| "Y" | "Yttrium" -> Y
-| "Zr" | "Zirconium" -> Zr
-| "Nb" | "Niobium" -> Nb
-| "Mo" | "Molybdenum" -> Mo
-| "Tc" | "Technetium" -> Tc
-| "Ru" | "Ruthenium" -> Ru
-| "Rh" | "Rhodium" -> Rh
-| "Pd" | "Palladium" -> Pd
-| "Ag" | "Silver" -> Ag
-| "Cd" | "Cadmium" -> Cd
-| "In" | "Indium" -> In
-| "Sn" | "Tin" -> Sn
-| "Sb" | "Antimony" -> Sb
-| "Te" | "Tellurium" -> Te
-| "I" | "Iodine" -> I
-| "Xe" | "Xenon" -> Xe
-| "Pt" | "Platinum" -> Pt
+| "X" | "Dummy" -> X
+| "H" | "Hydrogen" -> H
+| "He" | "Helium" -> He
+| "Li" | "Lithium" -> Li
+| "Be" | "Beryllium" -> Be
+| "B" | "Boron" -> B
+| "C" | "Carbon" -> C
+| "N" | "Nitrogen" -> N
+| "O" | "Oxygen" -> O
+| "F" | "Fluorine" -> F
+| "Ne" | "Neon" -> Ne
+| "Na" | "Sodium" -> Na
+| "Mg" | "Magnesium" -> Mg
+| "Al" | "Aluminum" -> Al
+| "Si" | "Silicon" -> Si
+| "P" | "Phosphorus" -> P
+| "S" | "Sulfur" -> S
+| "Cl" | "Chlorine" -> Cl
+| "Ar" | "Argon" -> Ar
+| "K" | "Potassium" -> K
+| "Ca" | "Calcium" -> Ca
+| "Sc" | "Scandium" -> Sc
+| "Ti" | "Titanium" -> Ti
+| "V" | "Vanadium" -> V
+| "Cr" | "Chromium" -> Cr
+| "Mn" | "Manganese" -> Mn
+| "Fe" | "Iron" -> Fe
+| "Co" | "Cobalt" -> Co
+| "Ni" | "Nickel" -> Ni
+| "Cu" | "Copper" -> Cu
+| "Zn" | "Zinc" -> Zn
+| "Ga" | "Gallium" -> Ga
+| "Ge" | "Germanium" -> Ge
+| "As" | "Arsenic" -> As
+| "Se" | "Selenium" -> Se
+| "Br" | "Bromine" -> Br
+| "Kr" | "Krypton" -> Kr
+| "Rb" | "Rubidium" -> Rb
+| "Sr" | "Strontium" -> Sr
+| "Y" | "Yttrium" -> Y
+| "Zr" | "Zirconium" -> Zr
+| "Nb" | "Niobium" -> Nb
+| "Mo" | "Molybdenum" -> Mo
+| "Tc" | "Technetium" -> Tc
+| "Ru" | "Ruthenium" -> Ru
+| "Rh" | "Rhodium" -> Rh
+| "Pd" | "Palladium" -> Pd
+| "Ag" | "Silver" -> Ag
+| "Cd" | "Cadmium" -> Cd
+| "In" | "Indium" -> In
+| "Sn" | "Tin" -> Sn
+| "Sb" | "Antimony" -> Sb
+| "Te" | "Tellurium" -> Te
+| "I" | "Iodine" -> I
+| "Xe" | "Xenon" -> Xe
+| "Cs" | "Cesium" -> Cs
+| "Ba" | "Barium" -> Ba
+| "La" | "Lanthanum" -> La
+| "Ce" | "Cerium" -> Ce
+| "Pr" | "Praseodymium" -> Pr
+| "Nd" | "Neodymium" -> Nd
+| "Pm" | "Promethium" -> Pm
+| "Sm" | "Samarium" -> Sm
+| "Eu" | "Europium" -> Eu
+| "Gd" | "Gadolinium" -> Gd
+| "Tb" | "Terbium" -> Tb
+| "Dy" | "Dysprosium" -> Dy
+| "Ho" | "Holmium" -> Ho
+| "Er" | "Erbium" -> Er
+| "Tm" | "Thulium" -> Tm
+| "Yb" | "Ytterbium" -> Yb
+| "Lu" | "Lutetium" -> Lu
+| "Hf" | "Hafnium" -> Hf
+| "Ta" | "Tantalum" -> Ta
+| "W" | "Tungsten" -> W
+| "Re" | "Rhenium" -> Re
+| "Os" | "Osmium" -> Os
+| "Ir" | "Iridium" -> Ir
+| "Pt" | "Platinum" -> Pt
+| "Au" | "Gold" -> Au
+| "Hg" | "Mercury" -> Hg
+| "Tl" | "Thallium" -> Tl
+| "Pb" | "Lead" -> Pb
+| "Bi" | "Bismuth" -> Bi
+| "Po" | "Polonium" -> Po
+| "At" | "Astatine" -> At
+| "Rn" | "Radon" -> Rn
+| "Fr" | "Francium" -> Fr
+| "Ra" | "Radium" -> Ra
+| "Ac" | "Actinium" -> Ac
+| "Th" | "Thorium" -> Th
+| "Pa" | "Protactinium" -> Pa
+| "U" | "Uranium" -> U
+| "Np" | "Neptunium" -> Np
+| "Pu" | "Plutonium" -> Pu
+| "Am" | "Americium" -> Am
+| "Cm" | "Curium" -> Cm
+| "Bk" | "Berkelium" -> Bk
+| "Cf" | "Californium" -> Cf
+| "Es" | "Einsteinium" -> Es
+| "Fm" | "Fermium" -> Fm
+| "Md" | "Mendelevium" -> Md
+| "No" | "Nobelium" -> No
+| "Lr" | "Lawrencium" -> Lr
+| "Rf" | "Rutherfordium"-> Rf
+| "Db" | "Dubnium" -> Db
+| "Sg" | "Seaborgium" -> Sg
+| "Bh" | "Bohrium" -> Bh
+| "Hs" | "Hassium" -> Hs
+| "Mt" | "Meitnerium" -> Mt
+| "Ds" | "Darmstadtium" -> Ds
+| "Rg" | "Roentgenium" -> Rg
+| "Cn" | "Copernicium" -> Cn
+| "Nh" | "Nihonium" -> Nh
+| "Fl" | "Flerovium" -> Fl
+| "Mc" | "Moscovium" -> Mc
+| "Lv" | "Livermorium" -> Lv
+| "Ts" | "Tennessine" -> Ts
+| "Og" | "Oganesson" -> Og
| x -> raise (ElementError ("Element "^x^" unknown"))
@@ -130,7 +198,70 @@ let to_string = function
| Te -> "Te"
| I -> "I"
| Xe -> "Xe"
+| Cs -> "Cs"
+| Ba -> "Ba"
+| La -> "La"
+| Hf -> "Hf"
+| Ta -> "Ta"
+| W -> "W"
+| Re -> "Re"
+| Os -> "Os"
+| Ir -> "Ir"
| Pt -> "Pt"
+| Au -> "Au"
+| Hg -> "Hg"
+| Tl -> "Tl"
+| Pb -> "Pb"
+| Bi -> "Bi"
+| Po -> "Po"
+| At -> "At"
+| Rn -> "Rn"
+| Fr -> "Fr"
+| Ra -> "Ra"
+| Ac -> "Ac"
+| Rf -> "Rf"
+| Db -> "Db"
+| Sg -> "Sg"
+| Bh -> "Bh"
+| Hs -> "Hs"
+| Mt -> "Mt"
+| Ds -> "Ds"
+| Rg -> "Rg"
+| Cn -> "Cn"
+| Nh -> "Nh"
+| Fl -> "Fl"
+| Mc -> "Mc"
+| Lv -> "Lv"
+| Ts -> "Ts"
+| Og -> "Og"
+| Ce -> "Ce"
+| Pr -> "Pr"
+| Nd -> "Nd"
+| Pm -> "Pm"
+| Sm -> "Sm"
+| Eu -> "Eu"
+| Gd -> "Gd"
+| Tb -> "Tb"
+| Dy -> "Dy"
+| Ho -> "Ho"
+| Er -> "Er"
+| Tm -> "Tm"
+| Yb -> "Yb"
+| Lu -> "Lu"
+| Th -> "Th"
+| Pa -> "Pa"
+| U -> "U"
+| Np -> "Np"
+| Pu -> "Pu"
+| Am -> "Am"
+| Cm -> "Cm"
+| Bk -> "Bk"
+| Cf -> "Cf"
+| Es -> "Es"
+| Fm -> "Fm"
+| Md -> "Md"
+| No -> "No"
+| Lr -> "Lr"
let to_long_string = function
@@ -171,26 +302,88 @@ let to_long_string = function
| Se -> "Selenium"
| Br -> "Bromine"
| Kr -> "Krypton"
-| Rb -> "Rubidium"
-| Sr -> "Strontium"
-| Y -> "Yttrium"
-| Zr -> "Zirconium"
-| Nb -> "Niobium"
-| Mo -> "Molybdenum"
-| Tc -> "Technetium"
-| Ru -> "Ruthenium"
-| Rh -> "Rhodium"
-| Pd -> "Palladium"
-| Ag -> "Silver"
-| Cd -> "Cadmium"
-| In -> "Indium"
-| Sn -> "Tin"
-| Sb -> "Antimony"
-| Te -> "Tellurium"
-| I -> "Iodine"
-| Xe -> "Xenon"
-| Pt -> "Platinum"
-
+| Rb -> "Rubidium"
+| Sr -> "Strontium"
+| Y -> "Yttrium"
+| Zr -> "Zirconium"
+| Nb -> "Niobium"
+| Mo -> "Molybdenum"
+| Tc -> "Technetium"
+| Ru -> "Ruthenium"
+| Rh -> "Rhodium"
+| Pd -> "Palladium"
+| Ag -> "Silver"
+| Cd -> "Cadmium"
+| In -> "Indium"
+| Sn -> "Tin"
+| Sb -> "Antimony"
+| Te -> "Tellurium"
+| I -> "Iodine"
+| Xe -> "Xenon"
+| Cs -> "Cesium"
+| Ba -> "Barium"
+| La -> "Lanthanum"
+| Ce -> "Cerium"
+| Pr -> "Praseodymium"
+| Nd -> "Neodymium"
+| Pm -> "Promethium"
+| Sm -> "Samarium"
+| Eu -> "Europium"
+| Gd -> "Gadolinium"
+| Tb -> "Terbium"
+| Dy -> "Dysprosium"
+| Ho -> "Holmium"
+| Er -> "Erbium"
+| Tm -> "Thulium"
+| Yb -> "Ytterbium"
+| Lu -> "Lutetium"
+| Hf -> "Hafnium"
+| Ta -> "Tantalum"
+| W -> "Tungsten"
+| Re -> "Rhenium"
+| Os -> "Osmium"
+| Ir -> "Iridium"
+| Pt -> "Platinum"
+| Au -> "Gold"
+| Hg -> "Mercury"
+| Tl -> "Thallium"
+| Pb -> "Lead"
+| Bi -> "Bismuth"
+| Po -> "Polonium"
+| At -> "Astatine"
+| Rn -> "Radon"
+| Fr -> "Francium"
+| Ra -> "Radium"
+| Ac -> "Actinium"
+| Th -> "Thorium"
+| Pa -> "Protactinium"
+| U -> "Uranium"
+| Np -> "Neptunium"
+| Pu -> "Plutonium"
+| Am -> "Americium"
+| Cm -> "Curium"
+| Bk -> "Berkelium"
+| Cf -> "Californium"
+| Es -> "Einsteinium"
+| Fm -> "Fermium"
+| Md -> "Mendelevium"
+| No -> "Nobelium"
+| Lr -> "Lawrencium"
+| Rf -> "Rutherfordium"
+| Db -> "Dubnium"
+| Sg -> "Seaborgium"
+| Bh -> "Bohrium"
+| Hs -> "Hassium"
+| Mt -> "Meitnerium"
+| Ds -> "Darmstadtium"
+| Rg -> "Roentgenium"
+| Cn -> "Copernicium"
+| Nh -> "Nihonium"
+| Fl -> "Flerovium"
+| Mc -> "Moscovium"
+| Lv -> "Livermorium"
+| Ts -> "Tennessine"
+| Og -> "Oganesson"
let to_charge c =
let result = match c with
@@ -249,109 +442,235 @@ let to_charge c =
| Te -> 52
| I -> 53
| Xe -> 54
+ | Cs -> 55
+ | Ba -> 56
+ | La -> 57
+ | Ce -> 58
+ | Pr -> 59
+ | Nd -> 60
+ | Pm -> 61
+ | Sm -> 62
+ | Eu -> 63
+ | Gd -> 64
+ | Tb -> 65
+ | Dy -> 66
+ | Ho -> 67
+ | Er -> 68
+ | Tm -> 69
+ | Yb -> 70
+ | Lu -> 71
+ | Hf -> 72
+ | Ta -> 73
+ | W -> 74
+ | Re -> 75
+ | Os -> 76
+ | Ir -> 77
| Pt -> 78
+ | Au -> 79
+ | Hg -> 80
+ | Tl -> 81
+ | Pb -> 82
+ | Bi -> 83
+ | Po -> 84
+ | At -> 85
+ | Rn -> 86
+ | Fr -> 87
+ | Ra -> 88
+ | Ac -> 89
+ | Th -> 90
+ | Pa -> 91
+ | U -> 92
+ | Np -> 93
+ | Pu -> 94
+ | Am -> 95
+ | Cm -> 96
+ | Bk -> 97
+ | Cf -> 98
+ | Es -> 99
+ | Fm -> 100
+ | Md -> 101
+ | No -> 102
+ | Lr -> 103
+ | Rf -> 104
+ | Db -> 105
+ | Sg -> 106
+ | Bh -> 107
+ | Hs -> 108
+ | Mt -> 109
+ | Ds -> 110
+ | Rg -> 111
+ | Cn -> 112
+ | Nh -> 113
+ | Fl -> 114
+ | Mc -> 115
+ | Lv -> 116
+ | Ts -> 117
+ | Og -> 118
in Charge.of_int result
let of_charge c = match (Charge.to_int c) with
-| 0 -> X
-| 1 -> H
-| 2 -> He
-| 3 -> Li
-| 4 -> Be
-| 5 -> B
-| 6 -> C
-| 7 -> N
-| 8 -> O
-| 9 -> F
-| 10 -> Ne
-| 11 -> Na
-| 12 -> Mg
-| 13 -> Al
-| 14 -> Si
-| 15 -> P
-| 16 -> S
-| 17 -> Cl
-| 18 -> Ar
-| 19 -> K
-| 20 -> Ca
-| 21 -> Sc
-| 22 -> Ti
-| 23 -> V
-| 24 -> Cr
-| 25 -> Mn
-| 26 -> Fe
-| 27 -> Co
-| 28 -> Ni
-| 29 -> Cu
-| 30 -> Zn
-| 31 -> Ga
-| 32 -> Ge
-| 33 -> As
-| 34 -> Se
-| 35 -> Br
-| 36 -> Kr
-| 37 -> Rb
-| 38 -> Sr
-| 39 -> Y
-| 40 -> Zr
-| 41 -> Nb
-| 42 -> Mo
-| 43 -> Tc
-| 44 -> Ru
-| 45 -> Rh
-| 46 -> Pd
-| 47 -> Ag
-| 48 -> Cd
-| 49 -> In
-| 50 -> Sn
-| 51 -> Sb
-| 52 -> Te
-| 53 -> I
-| 54 -> Xe
-| 78 -> Pt
+| 0 -> X
+| 1 -> H
+| 2 -> He
+| 3 -> Li
+| 4 -> Be
+| 5 -> B
+| 6 -> C
+| 7 -> N
+| 8 -> O
+| 9 -> F
+| 10 -> Ne
+| 11 -> Na
+| 12 -> Mg
+| 13 -> Al
+| 14 -> Si
+| 15 -> P
+| 16 -> S
+| 17 -> Cl
+| 18 -> Ar
+| 19 -> K
+| 20 -> Ca
+| 21 -> Sc
+| 22 -> Ti
+| 23 -> V
+| 24 -> Cr
+| 25 -> Mn
+| 26 -> Fe
+| 27 -> Co
+| 28 -> Ni
+| 29 -> Cu
+| 30 -> Zn
+| 31 -> Ga
+| 32 -> Ge
+| 33 -> As
+| 34 -> Se
+| 35 -> Br
+| 36 -> Kr
+| 37 -> Rb
+| 38 -> Sr
+| 39 -> Y
+| 40 -> Zr
+| 41 -> Nb
+| 42 -> Mo
+| 43 -> Tc
+| 44 -> Ru
+| 45 -> Rh
+| 46 -> Pd
+| 47 -> Ag
+| 48 -> Cd
+| 49 -> In
+| 50 -> Sn
+| 51 -> Sb
+| 52 -> Te
+| 53 -> I
+| 54 -> Xe
+| 55 -> Cs
+| 56 -> Ba
+| 57 -> La
+| 58 -> Ce
+| 59 -> Pr
+| 60 -> Nd
+| 61 -> Pm
+| 62 -> Sm
+| 63 -> Eu
+| 64 -> Gd
+| 65 -> Tb
+| 66 -> Dy
+| 67 -> Ho
+| 68 -> Er
+| 69 -> Tm
+| 70 -> Yb
+| 71 -> Lu
+| 72 -> Hf
+| 73 -> Ta
+| 74 -> W
+| 75 -> Re
+| 76 -> Os
+| 77 -> Ir
+| 78 -> Pt
+| 79 -> Au
+| 80 -> Hg
+| 81 -> Tl
+| 82 -> Pb
+| 83 -> Bi
+| 84 -> Po
+| 85 -> At
+| 86 -> Rn
+| 87 -> Fr
+| 88 -> Ra
+| 89 -> Ac
+| 90 -> Th
+| 91 -> Pa
+| 92 -> U
+| 93 -> Np
+| 94 -> Pu
+| 95 -> Am
+| 96 -> Cm
+| 97 -> Bk
+| 98 -> Cf
+| 99 -> Es
+| 100 -> Fm
+| 101 -> Md
+| 102 -> No
+| 103 -> Lr
+| 104 -> Rf
+| 105 -> Db
+| 106 -> Sg
+| 107 -> Bh
+| 108 -> Hs
+| 109 -> Mt
+| 110 -> Ds
+| 111 -> Rg
+| 112 -> Cn
+| 113 -> Nh
+| 114 -> Fl
+| 115 -> Mc
+| 116 -> Lv
+| 117 -> Ts
+| 118 -> Og
| x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
let covalent_radius x =
let result = function
| X -> 0.
- | H -> 0.37
- | He -> 0.70
- | Li -> 1.23
- | Be -> 0.89
- | B -> 0.90
- | C -> 0.85
- | N -> 0.74
- | O -> 0.74
- | F -> 0.72
- | Ne -> 0.70
- | Na -> 1.00
- | Mg -> 1.36
- | Al -> 1.25
- | Si -> 1.17
- | P -> 1.10
- | S -> 1.10
- | Cl -> 0.99
- | Ar -> 0.70
+ | H -> 0.31
+ | He -> 0.28
+ | Li -> 1.28
+ | Be -> 0.96
+ | B -> 0.85
+ | C -> 0.76
+ | N -> 0.71
+ | O -> 0.66
+ | F -> 0.57
+ | Ne -> 0.58
+ | Na -> 1.66
+ | Mg -> 1.41
+ | Al -> 1.21
+ | Si -> 1.11
+ | P -> 1.07
+ | S -> 1.05
+ | Cl -> 1.02
+ | Ar -> 1.06
| K -> 2.03
- | Ca -> 1.74
- | Sc -> 1.44
- | Ti -> 1.32
- | V -> 1.22
- | Cr -> 0.00
- | Mn -> 1.16
- | Fe -> 0.00
- | Co -> 1.15
- | Ni -> 1.17
- | Cu -> 1.25
- | Zn -> 1.25
- | Ga -> 1.20
- | Ge -> 1.21
- | As -> 1.16
- | Se -> 0.70
- | Br -> 1.24
- | Kr -> 1.91
+ | Ca -> 1.76
+ | Sc -> 1.70
+ | Ti -> 1.60
+ | V -> 1.53
+ | Cr -> 1.39
+ | Mn -> 1.39
+ | Fe -> 1.32
+ | Co -> 1.26
+ | Ni -> 1.24
+ | Cu -> 1.32
+ | Zn -> 1.22
+ | Ga -> 1.22
+ | Ge -> 1.20
+ | As -> 1.19
+ | Se -> 1.20
+ | Br -> 1.20
+ | Kr -> 1.16
| Rb -> 2.20
| Sr -> 1.95
| Y -> 1.90
@@ -370,112 +689,241 @@ let covalent_radius x =
| Te -> 1.38
| I -> 1.39
| Xe -> 1.40
- | Pt -> 1.30
+ | Cs -> 2.44
+ | Ba -> 2.15
+ | La -> 2.07
+ | Ce -> 2.04
+ | Pr -> 2.03
+ | Nd -> 2.01
+ | Pm -> 1.99
+ | Sm -> 1.98
+ | Eu -> 1.98
+ | Gd -> 1.96
+ | Tb -> 1.94
+ | Dy -> 1.92
+ | Ho -> 1.92
+ | Er -> 1.89
+ | Tm -> 1.90
+ | Yb -> 1.87
+ | Lu -> 1.87
+ | Hf -> 1.75
+ | Ta -> 1.70
+ | W -> 1.62
+ | Re -> 1.51
+ | Os -> 1.44
+ | Ir -> 1.41
+ | Pt -> 1.36
+ | Au -> 1.36
+ | Hg -> 1.32
+ | Tl -> 1.45
+ | Pb -> 1.46
+ | Bi -> 1.48
+ | Po -> 1.40
+ | At -> 1.50
+ | Rn -> 1.50
+ | Fr -> 2.60
+ | Ra -> 2.21
+ | Ac -> 2.15
+ | Th -> 2.06
+ | Pa -> 2.00
+ | U -> 1.96
+ | Np -> 1.90
+ | Pu -> 1.87
+ | Am -> 1.80
+ | Cm -> 1.69
+ | Bk -> raise (ElementError "Covalent radius not defined for Bk")
+ | Cf -> raise (ElementError "Covalent radius not defined for Cf")
+ | Es -> raise (ElementError "Covalent radius not defined for Es")
+ | Fm -> raise (ElementError "Covalent radius not defined for Fm")
+ | Md -> raise (ElementError "Covalent radius not defined for Md")
+ | No -> raise (ElementError "Covalent radius not defined for No")
+ | Lr -> raise (ElementError "Covalent radius not defined for Lr")
+ | Rf -> raise (ElementError "Covalent radius not defined for Rf")
+ | Db -> raise (ElementError "Covalent radius not defined for Db")
+ | Sg -> raise (ElementError "Covalent radius not defined for Sg")
+ | Bh -> raise (ElementError "Covalent radius not defined for Bh")
+ | Hs -> raise (ElementError "Covalent radius not defined for Hs")
+ | Mt -> raise (ElementError "Covalent radius not defined for Mt")
+ | Ds -> raise (ElementError "Covalent radius not defined for Ds")
+ | Rg -> raise (ElementError "Covalent radius not defined for Rg")
+ | Cn -> raise (ElementError "Covalent radius not defined for Cn")
+ | Nh -> raise (ElementError "Covalent radius not defined for Nh")
+ | Fl -> raise (ElementError "Covalent radius not defined for Fl")
+ | Mc -> raise (ElementError "Covalent radius not defined for Mc")
+ | Lv -> raise (ElementError "Covalent radius not defined for Lv")
+ | Ts -> raise (ElementError "Covalent radius not defined for Ts")
+ | Og -> raise (ElementError "Covalent radius not defined for Og")
in
Units.angstrom_to_bohr *. (result x)
|> Positive_float.of_float
+
let vdw_radius x =
let result = function
- | X -> 0.
- | H -> 1.20
- | He -> 1.70
- | Li -> 1.70
- | Be -> 1.70
- | B -> 1.70
- | C -> 1.70
- | N -> 1.55
- | O -> 1.52
- | F -> 1.47
- | Ne -> 1.70
- | Na -> 1.70
- | Mg -> 1.70
- | Al -> 1.94
- | Si -> 2.10
- | P -> 1.80
- | S -> 1.80
- | Cl -> 1.75
- | Ar -> 1.70
- | K -> 1.70
- | Ca -> 1.70
- | Sc -> 1.70
- | Ti -> 1.70
- | V -> 1.98
- | Cr -> 1.94
- | Mn -> 1.93
- | Fe -> 1.93
- | Co -> 1.92
- | Ni -> 1.70
- | Cu -> 1.70
- | Zn -> 1.70
- | Ga -> 2.02
- | Ge -> 1.70
- | As -> 1.96
- | Se -> 1.70
- | Br -> 2.10
- | Kr -> 1.70
- | Rb -> 3.03
- | Sr -> 2.49
- | Y -> 0.
- | Zr -> 0.
- | Nb -> 0.
- | Mo -> 0.
- | Tc -> 0.
- | Ru -> 0.
- | Rh -> 0.
- | Pd -> 1.63
- | Ag -> 1.72
- | Cd -> 1.58
- | In -> 1.93
- | Sn -> 2.17
- | Sb -> 2.06
- | Te -> 2.06
- | I -> 1.98
- | Xe -> 2.16
- | Pt -> 1.75
+ | X -> Some 0.
+ | H -> Some 1.20
+ | He -> Some 1.40
+ | Li -> Some 1.82
+ | Be -> None
+ | B -> None
+ | C -> Some 1.70
+ | N -> Some 1.55
+ | O -> Some 1.52
+ | F -> Some 1.47
+ | Ne -> Some 1.54
+ | Na -> Some 2.27
+ | Mg -> Some 1.73
+ | Al -> Some 1.94
+ | Si -> Some 2.10
+ | P -> Some 1.80
+ | S -> Some 1.80
+ | Cl -> Some 1.75
+ | Ar -> Some 1.88
+ | K -> Some 2.75
+ | Ca -> None
+ | Sc -> None
+ | Ti -> None
+ | V -> Some 1.98
+ | Cr -> Some 1.94
+ | Mn -> Some 1.93
+ | Fe -> Some 1.93
+ | Co -> Some 1.92
+ | Ni -> Some 1.63
+ | Cu -> Some 1.40
+ | Zn -> Some 1.39
+ | Ga -> Some 1.87
+ | Ge -> None
+ | As -> Some 1.85
+ | Se -> Some 1.90
+ | Br -> Some 1.85
+ | Kr -> Some 2.02
+ | Rb -> Some 3.03
+ | Sr -> Some 2.49
+ | Y -> None
+ | Zr -> None
+ | Nb -> None
+ | Mo -> None
+ | Tc -> None
+ | Ru -> None
+ | Rh -> None
+ | Pd -> Some 1.63
+ | Ag -> Some 1.72
+ | Cd -> Some 1.58
+ | In -> Some 1.93
+ | Sn -> Some 2.17
+ | Sb -> Some 2.06
+ | Te -> Some 2.06
+ | I -> Some 1.98
+ | Xe -> Some 2.16
+ | Cs -> None
+ | Ba -> None
+ | La -> None
+ | Ce -> None
+ | Pr -> None
+ | Nd -> None
+ | Pm -> None
+ | Sm -> None
+ | Eu -> None
+ | Gd -> None
+ | Tb -> None
+ | Dy -> None
+ | Ho -> None
+ | Er -> None
+ | Tm -> None
+ | Yb -> None
+ | Lu -> None
+ | Hf -> None
+ | Ta -> None
+ | W -> None
+ | Re -> None
+ | Os -> None
+ | Ir -> None
+ | Pt -> Some 1.75
+ | Au -> Some 1.66
+ | Hg -> Some 1.55
+ | Tl -> Some 1.96
+ | Pb -> Some 2.02
+ | Bi -> None
+ | Po -> None
+ | At -> None
+ | Rn -> None
+ | Fr -> None
+ | Ra -> None
+ | Ac -> None
+ | Th -> None
+ | Pa -> None
+ | U -> Some 1.86
+ | Np -> None
+ | Pu -> None
+ | Am -> None
+ | Cm -> None
+ | Bk -> None
+ | Cf -> None
+ | Es -> None
+ | Fm -> None
+ | Md -> None
+ | No -> None
+ | Lr -> None
+ | Rf -> None
+ | Db -> None
+ | Sg -> None
+ | Bh -> None
+ | Hs -> None
+ | Mt -> None
+ | Ds -> None
+ | Rg -> None
+ | Cn -> None
+ | Nh -> None
+ | Fl -> None
+ | Mc -> None
+ | Lv -> None
+ | Ts -> None
+ | Og -> None
in
- Units.angstrom_to_bohr *. (result x)
- |> Positive_float.of_float
+ match result x with
+ | Some y -> Some (Positive_float.of_float @@ Units.angstrom_to_bohr *. y )
+ | None -> None
+
let mass x =
let result = function
- | X -> 0.
- | H -> 1.0079
- | He -> 4.00260
- | Li -> 6.941
- | Be -> 9.01218
- | B -> 10.81
- | C -> 12.011
- | N -> 14.0067
- | O -> 15.9994
- | F -> 18.998403
- | Ne -> 20.179
- | Na -> 22.98977
- | Mg -> 24.305
- | Al -> 26.98154
- | Si -> 28.0855
- | P -> 30.97376
- | S -> 32.06
- | Cl -> 35.453
- | Ar -> 39.948
- | K -> 39.0983
- | Ca -> 40.08
- | Sc -> 44.9559
- | Ti -> 47.90
- | V -> 50.9415
- | Cr -> 51.996
- | Mn -> 54.9380
- | Fe -> 55.9332
- | Co -> 58.9332
- | Ni -> 58.70
- | Cu -> 63.546
- | Zn -> 65.38
- | Ga -> 69.72
- | Ge -> 72.59
- | As -> 74.9216
- | Se -> 78.96
- | Br -> 79.904
- | Kr -> 83.80
+ | X -> 0.
+ | H -> 1.0079
+ | He -> 4.002602
+ | Li -> 6.941
+ | Be -> 9.0121831
+ | B -> 10.81
+ | C -> 12.011
+ | N -> 14.0067
+ | O -> 15.9994
+ | F -> 18.998403163
+ | Ne -> 20.1797
+ | Na -> 22.98976928
+ | Mg -> 24.305
+ | Al -> 26.9815385
+ | Si -> 28.0855
+ | P -> 30.973761998
+ | S -> 32.06
+ | Cl -> 35.453
+ | Ar -> 39.948
+ | K -> 39.0983
+ | Ca -> 40.078
+ | Sc -> 44.955908
+ | Ti -> 47.867
+ | V -> 50.9415
+ | Cr -> 51.9961
+ | Mn -> 54.938044
+ | Fe -> 55.845
+ | Co -> 58.933194
+ | Ni -> 58.6934
+ | Cu -> 63.546
+ | Zn -> 65.38
+ | Ga -> 69.723
+ | Ge -> 72.630
+ | As -> 74.921595
+ | Se -> 78.971
+ | Br -> 79.904
+ | Kr -> 83.798
| Rb -> 85.4678
| Sr -> 87.62
| Y -> 88.90584
@@ -494,7 +942,70 @@ let mass x =
| Te -> 127.60
| I -> 126.90447
| Xe -> 131.293
+ | Cs -> 132.90545196
+ | Ba -> 137.327
+ | La -> 138.90547
+ | Ce -> 140.116
+ | Pr -> 140.90766
+ | Nd -> 144.242
+ | Pm -> 145.
+ | Sm -> 150.36
+ | Eu -> 151.964
+ | Gd -> 157.25
+ | Tb -> 158.92535
+ | Dy -> 162.500
+ | Ho -> 164.93033
+ | Er -> 167.259
+ | Tm -> 168.93422
+ | Yb -> 173.045
+ | Lu -> 174.9668
+ | Hf -> 178.49
+ | Ta -> 180.94788
+ | W -> 183.84
+ | Re -> 186.207
+ | Os -> 190.23
+ | Ir -> 192.217
| Pt -> 195.084
+ | Au -> 196.966569
+ | Hg -> 200.592
+ | Tl -> 204.38
+ | Pb -> 207.2
+ | Bi -> 208.98040
+ | Po -> 209.
+ | At -> 210.
+ | Rn -> 222.
+ | Fr -> 223.
+ | Ra -> 226.
+ | Ac -> 227.
+ | Th -> 232.0377
+ | Pa -> 231.03588
+ | U -> 238.02891
+ | Np -> 237.
+ | Pu -> 244.
+ | Am -> 243.
+ | Cm -> 247.
+ | Bk -> 247.
+ | Cf -> 251.
+ | Es -> 252.
+ | Fm -> 257.
+ | Md -> 258.
+ | No -> 259.
+ | Lr -> 262.
+ | Rf -> 267.
+ | Db -> 270.
+ | Sg -> 269.
+ | Bh -> 270.
+ | Hs -> 270.
+ | Mt -> 278.
+ | Ds -> 281.
+ | Rg -> 281.
+ | Cn -> 285.
+ | Nh -> 286.
+ | Fl -> 289.
+ | Mc -> 289.
+ | Lv -> 293.
+ | Ts -> 293.
+ | Og -> 294.
in
result x
|> Positive_float.of_float
diff --git a/ocaml/Element.mli b/ocaml/Element.mli
index fc6c679f..cd0f6bff 100644
--- a/ocaml/Element.mli
+++ b/ocaml/Element.mli
@@ -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
diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml
index e1ac3566..e4c6ff2a 100644
--- a/ocaml/Input_determinants_by_hand.ml
+++ b/ocaml/Input_determinants_by_hand.ml
@@ -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
;;
diff --git a/ocaml/MO_label.ml b/ocaml/MO_label.ml
index e23b2542..9396668e 100644
--- a/ocaml/MO_label.ml
+++ b/ocaml/MO_label.ml
@@ -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.")
;;
diff --git a/ocaml/MO_label.mli b/ocaml/MO_label.mli
index 732bf1f2..dd4bb7bd 100644
--- a/ocaml/MO_label.mli
+++ b/ocaml/MO_label.mli
@@ -4,6 +4,7 @@ type t =
| Natural
| Localized
| Orthonormalized
+ | MCSCF
| None
[@@deriving sexp]
diff --git a/ocaml/element_create_db.ml b/ocaml/element_create_db.ml
index 36f0e58a..5dc10053 100644
--- a/ocaml/element_create_db.ml
+++ b/ocaml/element_create_db.ml
@@ -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
diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py
index b3e88fdb..0f63308b 100644
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@@ -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:
diff --git a/scripts/module/create_executables_list.sh b/scripts/module/create_executables_list.sh
index 8299a505..67e1aba2 100755
--- a/scripts/module/create_executables_list.sh
+++ b/scripts/module/create_executables_list.sh
@@ -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
diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
index 4433690f..97debfab 100644
--- a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
+++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f
@@ -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)
diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f
index 63f9730d..9e729cd4 100644
--- a/src/ao_two_e_ints/map_integrals.irp.f
+++ b/src/ao_two_e_ints/map_integrals.irp.f
@@ -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 :
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
diff --git a/src/aux_quantities/EZFIO.cfg b/src/aux_quantities/EZFIO.cfg
index 2e1c5b12..6b4bd0f2 100644
--- a/src/aux_quantities/EZFIO.cfg
+++ b/src/aux_quantities/EZFIO.cfg
@@ -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)
+
+
diff --git a/src/becke_numerical_grid/EZFIO.cfg b/src/becke_numerical_grid/EZFIO.cfg
index ed89428c..ca2100a1 100644
--- a/src/becke_numerical_grid/EZFIO.cfg
+++ b/src/becke_numerical_grid/EZFIO.cfg
@@ -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
diff --git a/src/becke_numerical_grid/atomic_number.irp.f b/src/becke_numerical_grid/atomic_number.irp.f
new file mode 100644
index 00000000..eea1fad7
--- /dev/null
+++ b/src/becke_numerical_grid/atomic_number.irp.f
@@ -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
+
diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f
index 38d4053f..e72f6460 100644
--- a/src/becke_numerical_grid/grid_becke.irp.f
+++ b/src/becke_numerical_grid/grid_becke.irp.f
@@ -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))'
diff --git a/src/becke_numerical_grid/grid_becke_per_atom.irp.f b/src/becke_numerical_grid/grid_becke_per_atom.irp.f
new file mode 100644
index 00000000..6026350b
--- /dev/null
+++ b/src/becke_numerical_grid/grid_becke_per_atom.irp.f
@@ -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
diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f
index a595cd0b..3c2a6b91 100644
--- a/src/becke_numerical_grid/grid_becke_vector.irp.f
+++ b/src/becke_numerical_grid/grid_becke_vector.irp.f
@@ -1,5 +1,6 @@
BEGIN_PROVIDER [integer, n_points_final_grid]
+ implicit none
BEGIN_DOC
! Number of points which are non zero
END_DOC
@@ -8,9 +9,9 @@ BEGIN_PROVIDER [integer, n_points_final_grid]
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)) < 1.d-30)then
-! cycle
-! endif
+ if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
+ cycle
+ endif
n_points_final_grid += 1
enddo
enddo
@@ -39,9 +40,9 @@ END_PROVIDER
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)) < 1.d-30)then
- ! cycle
- !endif
+ if(dabs(final_weight_at_r(k,i,j)) < thresh_grid)then
+ cycle
+ endif
i_count += 1
final_grid_points(1,i_count) = grid_points_per_atom(1,k,i,j)
final_grid_points(2,i_count) = grid_points_per_atom(2,k,i,j)
diff --git a/src/becke_numerical_grid/step_function_becke.irp.f b/src/becke_numerical_grid/step_function_becke.irp.f
index b6335c3d..2905c6c0 100644
--- a/src/becke_numerical_grid/step_function_becke.irp.f
+++ b/src/becke_numerical_grid/step_function_becke.irp.f
@@ -31,10 +31,6 @@ double precision function cell_function_becke(r,atom_number)
double precision :: mu_ij,nu_ij
double precision :: distance_i,distance_j,step_function_becke
integer :: j
- if(int(nucl_charge(atom_number))==0)then
- cell_function_becke = 0.d0
- return
- endif
distance_i = (r(1) - nucl_coord_transp(1,atom_number) ) * (r(1) - nucl_coord_transp(1,atom_number))
distance_i += (r(2) - nucl_coord_transp(2,atom_number) ) * (r(2) - nucl_coord_transp(2,atom_number))
distance_i += (r(3) - nucl_coord_transp(3,atom_number) ) * (r(3) - nucl_coord_transp(3,atom_number))
@@ -42,7 +38,6 @@ double precision function cell_function_becke(r,atom_number)
cell_function_becke = 1.d0
do j = 1, nucl_num
if(j==atom_number)cycle
- if(int(nucl_charge(j))==0)cycle
distance_j = (r(1) - nucl_coord_transp(1,j) ) * (r(1) - nucl_coord_transp(1,j))
distance_j+= (r(2) - nucl_coord_transp(2,j) ) * (r(2) - nucl_coord_transp(2,j))
distance_j+= (r(3) - nucl_coord_transp(3,j) ) * (r(3) - nucl_coord_transp(3,j))
diff --git a/src/bitmask/bitmasks.irp.f b/src/bitmask/bitmasks.irp.f
index 86b478d6..d425dda6 100644
--- a/src/bitmask/bitmasks.irp.f
+++ b/src/bitmask/bitmasks.irp.f
@@ -466,35 +466,17 @@ END_PROVIDER
BEGIN_PROVIDER [integer(bit_kind), reunion_of_core_inact_act_bitmask, (N_int,2)]
-&BEGIN_PROVIDER [ integer, n_core_inact_act_orb ]
implicit none
BEGIN_DOC
! Reunion of the core, inactive and active bitmasks
END_DOC
integer :: i,j
- n_core_inact_act_orb = 0
do i = 1, N_int
- reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),cas_bitmask(i,1,1))
- reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),cas_bitmask(i,2,1))
- n_core_inact_act_orb +=popcnt(reunion_of_core_inact_act_bitmask(i,1))
+ reunion_of_core_inact_act_bitmask(i,1) = ior(reunion_of_core_inact_bitmask(i,1),act_bitmask(i,1))
+ reunion_of_core_inact_act_bitmask(i,2) = ior(reunion_of_core_inact_bitmask(i,2),act_bitmask(i,2))
enddo
END_PROVIDER
- BEGIN_PROVIDER [ integer, list_core_inact_act, (n_core_inact_act_orb)]
-&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (mo_num)]
- implicit none
- integer :: occ_inact(N_int*bit_kind_size)
- integer :: itest,i
- occ_inact = 0
- call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
- list_inact_reverse = 0
- do i = 1, n_core_inact_act_orb
- list_core_inact_act(i) = occ_inact(i)
- list_core_inact_act_reverse(occ_inact(i)) = i
- enddo
-END_PROVIDER
-
-
BEGIN_PROVIDER [ integer(bit_kind), reunion_of_bitmask, (N_int,2)]
@@ -563,8 +545,8 @@ END_PROVIDER
END_DOC
integer :: i,j
do i = 1, N_int
- reunion_of_cas_inact_bitmask(i,1) = ior(cas_bitmask(i,1,1),inact_bitmask(i,1))
- reunion_of_cas_inact_bitmask(i,2) = ior(cas_bitmask(i,2,1),inact_bitmask(i,2))
+ reunion_of_cas_inact_bitmask(i,1) = ior(act_bitmask(i,1),inact_bitmask(i,1))
+ reunion_of_cas_inact_bitmask(i,2) = ior(act_bitmask(i,2),inact_bitmask(i,2))
enddo
END_PROVIDER
diff --git a/src/bitmask/core_inact_act_virt.irp.f b/src/bitmask/core_inact_act_virt.irp.f
index e384de64..f830da4e 100644
--- a/src/bitmask/core_inact_act_virt.irp.f
+++ b/src/bitmask/core_inact_act_virt.irp.f
@@ -194,3 +194,53 @@ END_PROVIDER
END_PROVIDER
+BEGIN_PROVIDER [integer, n_inact_act_orb ]
+ implicit none
+ n_inact_act_orb = (n_inact_orb+n_act_orb)
+
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, list_inact_act, (n_inact_act_orb)]
+ integer :: i,itmp
+ itmp = 0
+ do i = 1, n_inact_orb
+ itmp += 1
+ list_inact_act(itmp) = list_inact(i)
+ enddo
+ do i = 1, n_act_orb
+ itmp += 1
+ list_inact_act(itmp) = list_act(i)
+ enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, n_core_inact_act_orb ]
+ implicit none
+ n_core_inact_act_orb = (n_core_orb + n_inact_orb + n_act_orb)
+
+END_PROVIDER
+
+ BEGIN_PROVIDER [integer, list_core_inact_act, (n_core_inact_act_orb)]
+&BEGIN_PROVIDER [ integer, list_core_inact_act_reverse, (n_core_inact_act_orb)]
+ integer :: i,itmp
+ itmp = 0
+ do i = 1, n_core_orb
+ itmp += 1
+ list_core_inact_act(itmp) = list_core(i)
+ enddo
+ do i = 1, n_inact_orb
+ itmp += 1
+ list_core_inact_act(itmp) = list_inact(i)
+ enddo
+ do i = 1, n_act_orb
+ itmp += 1
+ list_core_inact_act(itmp) = list_act(i)
+ enddo
+
+ integer :: occ_inact(N_int*bit_kind_size)
+ occ_inact = 0
+ call bitstring_to_list(reunion_of_core_inact_act_bitmask(1,1), occ_inact(1), itest, N_int)
+ list_inact_reverse = 0
+ do i = 1, n_core_inact_act_orb
+ list_core_inact_act_reverse(occ_inact(i)) = i
+ enddo
+END_PROVIDER
diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f
index f0cab384..7e292d6e 100644
--- a/src/cipsi/cipsi.irp.f
+++ b/src/cipsi/cipsi.irp.f
@@ -5,7 +5,7 @@ subroutine run_cipsi
! stochastic PT2.
END_DOC
integer :: i,j,k
- double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:)
+ double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
integer :: n_det_before, to_select
double precision :: rss
@@ -13,7 +13,7 @@ subroutine run_cipsi
rss = memory_of_double(N_states)*4.d0
call check_mem(rss,irp_here)
- allocate (pt2(N_states), rpt2(N_states), norm(N_states), variance(N_states))
+ allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
double precision :: hf_energy_ref
logical :: has
@@ -23,10 +23,11 @@ subroutine run_cipsi
relative_error=PT2_relative_error
+ zeros = 0.d0
pt2 = -huge(1.e0)
rpt2 = -huge(1.e0)
norm = 0.d0
- variance = 0.d0
+ variance = huge(1.e0)
if (s2_eig) then
call make_s2_eigenfunction
@@ -65,7 +66,8 @@ subroutine run_cipsi
do while ( &
(N_det < N_det_max) .and. &
- (maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
+ (maxval(abs(rpt2(1:N_states))) > pt2_max) .and. &
+ (maxval(variance(1:N_states)) > variance_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'
@@ -83,17 +85,17 @@ subroutine run_cipsi
SOFT_TOUCH threshold_generators
endif
+ do k=1,N_states
+ rpt2(k) = pt2(k)/(1.d0 + norm(k))
+ enddo
correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
- (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
+ (psi_energy_with_nucl_rep(1) + rpt2(1) - hf_energy_ref)
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
- do k=1,N_states
- rpt2(:) = pt2(:)/(1.d0 + norm(k))
- enddo
call save_energy(psi_energy_with_nucl_rep, rpt2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
@@ -103,9 +105,8 @@ subroutine run_cipsi
if (qp_stop()) exit
n_det_before = N_det
- to_select = N_det
+ to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
-! to_select = min(to_select, N_det_max-n_det_before)
call ZMQ_selection(to_select, pt2, variance, norm)
PROVIDE psi_coef
@@ -114,32 +115,30 @@ subroutine run_cipsi
call diagonalize_CI
call save_wavefunction
- rpt2(:) = 0.d0
- call save_energy(psi_energy_with_nucl_rep, rpt2)
+ call save_energy(psi_energy_with_nucl_rep, zeros)
if (qp_stop()) exit
+print *, (N_det < N_det_max)
+print *, (maxval(abs(rpt2(1:N_states))) > pt2_max)
+print *, (maxval(variance(1:N_states)) > variance_max)
+print *, (correlation_energy_ratio <= correlation_energy_ratio_max)
enddo
if (.not.qp_stop()) then
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
- rpt2(:) = 0.d0
- call save_energy(psi_energy_with_nucl_rep, rpt2)
+ call save_energy(psi_energy_with_nucl_rep, zeros)
endif
if (do_pt2) then
- pt2 = 0.d0
- variance = 0.d0
- norm = 0.d0
+ pt2(:) = 0.d0
+ variance(:) = 0.d0
+ norm(:) = 0.d0
threshold_generators = 1d0
SOFT_TOUCH threshold_generators
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
norm,0) ! Stochastic PT2
SOFT_TOUCH threshold_generators
- do k=1,N_states
- rpt2(:) = pt2(:)/(1.d0 + norm(k))
- enddo
- call save_energy(psi_energy_with_nucl_rep, pt2)
endif
print *, 'N_det = ', N_det
print *, 'N_sop = ', N_occ_pattern
@@ -148,12 +147,11 @@ subroutine run_cipsi
do k=1,N_states
- rpt2(:) = pt2(:)/(1.d0 + norm(k))
+ rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
- call save_energy(psi_energy_with_nucl_rep, rpt2)
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
- call save_energy(psi_energy_with_nucl_rep, pt2)
+ call save_energy(psi_energy_with_nucl_rep, rpt2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
call print_extrapolated_energy()
endif
diff --git a/src/cipsi/pt2_stoch_routines.irp.f b/src/cipsi/pt2_stoch_routines.irp.f
index bf78bb21..9f891320 100644
--- a/src/cipsi/pt2_stoch_routines.irp.f
+++ b/src/cipsi/pt2_stoch_routines.irp.f
@@ -129,13 +129,13 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
- PROVIDE psi_det_hii N_generators_bitmask
+ PROVIDE psi_det_hii N_generators_bitmask selection_weight pseudo_sym
if (h0_type == 'SOP') then
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
endif
- if (N_det < max(10,N_states)) then
+ if (N_det < max(4,N_states)) then
pt2=0.d0
variance=0.d0
norm=0.d0
@@ -182,6 +182,9 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
stop 'Unable to put state_average_weight on ZMQ server'
endif
+ if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
+ stop 'Unable to put selection_weight on ZMQ server'
+ endif
if (zmq_put_ivector(zmq_to_qp_run_socket,1,'pt2_stoch_istate',pt2_stoch_istate,1) == -1) then
stop 'Unable to put pt2_stoch_istate on ZMQ server'
endif
@@ -333,6 +336,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
pt2(k) = 0.d0
enddo
+ call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
+
end subroutine
diff --git a/src/cipsi/run_selection_slave.irp.f b/src/cipsi/run_selection_slave.irp.f
index 480ef12b..c1542445 100644
--- a/src/cipsi/run_selection_slave.irp.f
+++ b/src/cipsi/run_selection_slave.irp.f
@@ -25,8 +25,8 @@ subroutine run_selection_slave(thread,iproc,energy)
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
- PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F
- PROVIDE psi_selectors_coef_transp psi_det_sorted
+ PROVIDE psi_bilinear_matrix_transp_order N_int pt2_F pseudo_sym
+ PROVIDE psi_selectors_coef_transp psi_det_sorted weight_selection
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
@@ -230,6 +230,8 @@ subroutine pull_selection_results(zmq_socket_pull, pt2, variance, norm, val, det
endif
else
pt2(:) = 0.d0
+ variance(:) = 0.d0
+ norm(:) = 0.d0
endif
rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0)
diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f
index f1c0ba88..df31bc39 100644
--- a/src/cipsi/selection.irp.f
+++ b/src/cipsi/selection.irp.f
@@ -1,11 +1,113 @@
use bitmasks
+BEGIN_PROVIDER [ double precision, pt2_match_weight, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Weights adjusted along the selection to make the PT2 contributions
+ ! of each state coincide.
+ END_DOC
+ pt2_match_weight(:) = 1.d0
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, variance_match_weight, (N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Weights adjusted along the selection to make the variances
+ ! of each state coincide.
+ END_DOC
+ variance_match_weight(:) = 1.d0
+END_PROVIDER
+
+subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
+ implicit none
+ BEGIN_DOC
+! Updates the rPT2- and Variance- matching weights.
+ END_DOC
+ integer, intent(in) :: N_st
+ double precision, intent(in) :: pt2(N_st)
+ double precision, intent(in) :: variance(N_st)
+ double precision, intent(in) :: norm(N_st)
+
+ double precision :: avg, rpt2(N_st), element, dt, x
+ integer :: k
+ integer, save :: i_iter=0
+ integer, parameter :: i_itermax = 3
+ double precision, allocatable, save :: memo_variance(:,:), memo_pt2(:,:)
+
+ if (i_iter == 0) then
+ allocate(memo_variance(N_st,i_itermax), memo_pt2(N_st,i_itermax))
+ memo_pt2(:,:) = 1.d0
+ memo_variance(:,:) = 1.d0
+ endif
+
+ i_iter = i_iter+1
+ if (i_iter > i_itermax) then
+ i_iter = 1
+ endif
+
+ dt = 4.d0
+
+ do k=1,N_st
+ rpt2(k) = pt2(k)/(1.d0 + norm(k))
+ enddo
+
+ avg = sum(rpt2(1:N_st)) / dble(N_st)
+ do k=1,N_st
+ element = exp(dt*(rpt2(k)/avg -1.d0))
+ element = min(1.5d0 , element)
+ element = max(0.5d0 , element)
+ memo_pt2(k,i_iter) = element
+ pt2_match_weight(k) = product(memo_pt2(k,:))
+ enddo
+
+ avg = sum(variance(1:N_st)) / dble(N_st)
+ do k=1,N_st
+ element = exp(dt*(variance(k)/avg -1.d0))
+ element = min(1.5d0 , element)
+ element = max(0.5d0 , element)
+ memo_variance(k,i_iter) = element
+ variance_match_weight(k) = product(memo_variance(k,:))
+ enddo
+
+ print *, '# PT2 weight ', real(pt2_match_weight(:),4)
+ print *, '# var weight ', real(variance_match_weight(:),4)
+ SOFT_TOUCH pt2_match_weight variance_match_weight
+end
+
+
BEGIN_PROVIDER [ double precision, selection_weight, (N_states) ]
implicit none
BEGIN_DOC
! Weights used in the selection criterion
END_DOC
- selection_weight(1:N_states) = c0_weight(1:N_states)
+ select case (weight_selection)
+
+ case (0)
+ print *, 'Using input weights in selection'
+ selection_weight(1:N_states) = state_average_weight(1:N_states)
+
+ case (1)
+ print *, 'Using 1/c_max^2 weight in selection'
+ selection_weight(1:N_states) = c0_weight(1:N_states)
+
+ case (2)
+ print *, 'Using pt2-matching weight in selection'
+ selection_weight(1:N_states) = c0_weight(1:N_states) * pt2_match_weight(1:N_states)
+
+ case (3)
+ print *, 'Using variance-matching weight in selection'
+ selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
+
+ case (4)
+ print *, 'Using variance- and pt2-matching weights in selection'
+ selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states) * pt2_match_weight(1:N_states)
+
+ case (5)
+ print *, 'Using variance-matching weight in selection'
+ selection_weight(1:N_states) = c0_weight(1:N_states) * variance_match_weight(1:N_states)
+
+ end select
+
END_PROVIDER
@@ -612,12 +714,19 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
variance(istate) = variance(istate) + alpha_h_psi * alpha_h_psi
norm(istate) = norm(istate) + coef * coef
-! if (h0_type == "Variance") then
-! sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
-! else
+ if (weight_selection /= 5) then
+ ! Energy selection
sum_e_pert = sum_e_pert + e_pert * selection_weight(istate)
-! endif
+ else
+ ! Variance selection
+ sum_e_pert = sum_e_pert - alpha_h_psi * alpha_h_psi * selection_weight(istate)
+ endif
end do
+ if(pseudo_sym)then
+ if(dabs(mat(1, p1, p2)).lt.thresh_sym)then
+ sum_e_pert = 10.d0
+ endif
+ endif
if(sum_e_pert <= buf%mini) then
call add_to_selection_buffer(buf, det, sum_e_pert)
diff --git a/src/cipsi/slave_cipsi.irp.f b/src/cipsi/slave_cipsi.irp.f
index 58b53f94..c9710c18 100644
--- a/src/cipsi/slave_cipsi.irp.f
+++ b/src/cipsi/slave_cipsi.irp.f
@@ -17,7 +17,7 @@ subroutine provide_everything
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators psi_det_sorted_bit psi_selectors n_det_generators n_states generators_bitmask zmq_context N_states_diag
PROVIDE pt2_e0_denominator mo_num N_int ci_energy mpi_master zmq_state zmq_context
PROVIDE psi_det psi_coef threshold_generators state_average_weight
- PROVIDE N_det_selectors pt2_stoch_istate N_det
+ PROVIDE N_det_selectors pt2_stoch_istate N_det selection_weight pseudo_sym
end
subroutine run_slave_main
@@ -220,8 +220,12 @@ subroutine run_slave_main
call mpi_print('zmq_get_dvector state_average_weight')
IRP_ENDIF
if (zmq_get_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) cycle
+ IRP_IF MPI_DEBUG
+ call mpi_print('zmq_get_dvector selection_weight')
+ IRP_ENDIF
+ if (zmq_get_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) cycle
pt2_e0_denominator(1:N_states) = energy(1:N_states)
- SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators
+ SOFT_TOUCH pt2_e0_denominator state_average_weight pt2_stoch_istate threshold_generators selection_weight
call wall_time(t1)
call write_double(6,(t1-t0),'Broadcast time')
diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f
index 157479d9..ae2b7519 100644
--- a/src/cipsi/stochastic_cipsi.irp.f
+++ b/src/cipsi/stochastic_cipsi.irp.f
@@ -4,7 +4,7 @@ subroutine run_stochastic_cipsi
! Selected Full Configuration Interaction with Stochastic selection and PT2.
END_DOC
integer :: i,j,k
- double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:)
+ double precision, allocatable :: pt2(:), variance(:), norm(:), rpt2(:), zeros(:)
integer :: to_select
logical, external :: qp_stop
@@ -18,7 +18,7 @@ subroutine run_stochastic_cipsi
rss = memory_of_double(N_states)*4.d0
call check_mem(rss,irp_here)
- allocate (pt2(N_states), rpt2(N_states), norm(N_states), variance(N_states))
+ allocate (pt2(N_states), zeros(N_states), rpt2(N_states), norm(N_states), variance(N_states))
double precision :: hf_energy_ref
logical :: has
@@ -26,6 +26,7 @@ subroutine run_stochastic_cipsi
relative_error=PT2_relative_error
+ zeros = 0.d0
pt2 = -huge(1.e0)
rpt2 = -huge(1.e0)
norm = 0.d0
@@ -63,14 +64,14 @@ subroutine run_stochastic_cipsi
do while ( &
(N_det < N_det_max) .and. &
- (maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
+ (maxval(abs(rpt2(1:N_states))) > pt2_max) .and. &
(maxval(abs(variance(1:N_states))) > variance_max) .and. &
(correlation_energy_ratio <= correlation_energy_ratio_max) &
)
write(*,'(A)') '--------------------------------------------------------------------------------'
- to_select = N_det*int(sqrt(dble(N_states)))
+ to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
to_select = max(N_states_diag, to_select)
pt2 = 0.d0
@@ -79,17 +80,17 @@ subroutine run_stochastic_cipsi
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
norm, to_select) ! Stochastic PT2 and selection
+ do k=1,N_states
+ rpt2(k) = pt2(k)/(1.d0 + norm(k))
+ enddo
+
correlation_energy_ratio = (psi_energy_with_nucl_rep(1) - hf_energy_ref) / &
- (psi_energy_with_nucl_rep(1) + pt2(1) - hf_energy_ref)
+ (psi_energy_with_nucl_rep(1) + rpt2(1) - hf_energy_ref)
correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
- call save_energy(psi_energy_with_nucl_rep, rpt2)
call write_double(6,correlation_energy_ratio, 'Correlation ratio')
call print_summary(psi_energy_with_nucl_rep,pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
- do k=1,N_states
- rpt2(:) = pt2(:)/(1.d0 + norm(k))
- enddo
call save_energy(psi_energy_with_nucl_rep, rpt2)
call save_iterations(psi_energy_with_nucl_rep(1:N_states),rpt2,N_det)
@@ -108,8 +109,7 @@ subroutine run_stochastic_cipsi
call diagonalize_CI
call save_wavefunction
- rpt2(:) = 0.d0
- call save_energy(psi_energy_with_nucl_rep, rpt2)
+ call save_energy(psi_energy_with_nucl_rep, zeros)
if (qp_stop()) exit
enddo
@@ -117,20 +117,18 @@ subroutine run_stochastic_cipsi
if (N_det < N_det_max) then
call diagonalize_CI
call save_wavefunction
- rpt2(:) = 0.d0
- call save_energy(psi_energy_with_nucl_rep, rpt2)
+ call save_energy(psi_energy_with_nucl_rep, zeros)
endif
- pt2 = 0.d0
- variance = 0.d0
- norm = 0.d0
+ pt2(:) = 0.d0
+ variance(:) = 0.d0
+ norm(:) = 0.d0
call ZMQ_pt2(psi_energy_with_nucl_rep, pt2,relative_error,error,variance, &
norm,0) ! Stochastic PT2
do k=1,N_states
- rpt2(:) = pt2(:)/(1.d0 + norm(k))
+ rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
- call save_energy(psi_energy_with_nucl_rep, rpt2)
call save_energy(psi_energy_with_nucl_rep, rpt2)
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi/zmq_selection.irp.f
index 1b9d6011..081d998f 100644
--- a/src/cipsi/zmq_selection.irp.f
+++ b/src/cipsi/zmq_selection.irp.f
@@ -21,7 +21,8 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
- PROVIDE psi_bilinear_matrix_transp_order
+ PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
+
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
@@ -45,6 +46,9 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
stop 'Unable to put state_average_weight on ZMQ server'
endif
+ if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
+ stop 'Unable to put selection_weight on ZMQ server'
+ endif
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',threshold_generators,1) == -1) then
stop 'Unable to put threshold_generators on ZMQ server'
endif
@@ -85,7 +89,11 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
endif
integer :: nproc_target
- nproc_target = nproc
+ if (N_det < 3*nproc) then
+ nproc_target = N_det/4
+ else
+ nproc_target = nproc
+ endif
double precision :: mem
mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
call write_double(6,mem,'Estimated memory/thread (Gb)')
@@ -131,6 +139,8 @@ subroutine ZMQ_selection(N_in, pt2, variance, norm)
norm(k) = norm(k) * f(k)
enddo
+ call update_pt2_and_variance_weights(pt2, variance, norm, N_states)
+
end subroutine
@@ -151,9 +161,9 @@ subroutine selection_collector(zmq_socket_pull, b, N, pt2, variance, norm)
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
type(selection_buffer), intent(inout) :: b
integer, intent(in) :: N
- double precision, intent(inout) :: pt2(N_states)
- double precision, intent(inout) :: variance(N_states)
- double precision, intent(inout) :: norm(N_states)
+ double precision, intent(out) :: pt2(N_states)
+ double precision, intent(out) :: variance(N_states)
+ double precision, intent(out) :: norm(N_states)
double precision :: pt2_mwen(N_states)
double precision :: variance_mwen(N_states)
double precision :: norm_mwen(N_states)
diff --git a/src/cis/cis.irp.f b/src/cis/cis.irp.f
index 48f0b9e5..816253c5 100644
--- a/src/cis/cis.irp.f
+++ b/src/cis/cis.irp.f
@@ -57,7 +57,11 @@ subroutine run
implicit none
integer :: i
- call H_apply_cis
+ if(pseudo_sym)then
+ call H_apply_cis_sym
+ else
+ call H_apply_cis
+ endif
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
diff --git a/src/cis/h_apply.irp.f b/src/cis/h_apply.irp.f
index 2505123d..95aa52e4 100644
--- a/src/cis/h_apply.irp.f
+++ b/src/cis/h_apply.irp.f
@@ -5,5 +5,10 @@ BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply
H = H_apply("cis",do_double_exc=False)
print H
+
+H = H_apply("cis_sym",do_double_exc=False)
+H.filter_only_connected_to_hf()
+print H
+
END_SHELL
diff --git a/src/cisd/cisd.irp.f b/src/cisd/cisd.irp.f
index 9631f971..65f943d3 100644
--- a/src/cisd/cisd.irp.f
+++ b/src/cisd/cisd.irp.f
@@ -53,7 +53,11 @@ subroutine run
implicit none
integer :: i
- call H_apply_cisd
+ if(pseudo_sym)then
+ call H_apply_cisd_sym
+ else
+ call H_apply_cisd
+ endif
print *, 'N_det = ', N_det
print*,'******************************'
print *, 'Energies of the states:'
diff --git a/src/cisd/h_apply.irp.f b/src/cisd/h_apply.irp.f
index 1c864607..b18f6373 100644
--- a/src/cisd/h_apply.irp.f
+++ b/src/cisd/h_apply.irp.f
@@ -5,5 +5,9 @@ BEGIN_SHELL [ /usr/bin/env python2 ]
from generate_h_apply import H_apply
H = H_apply("cisd",do_double_exc=True)
print H
+
+H = H_apply("cisd_sym",do_double_exc=True)
+H.filter_only_connected_to_hf()
+print H
END_SHELL
diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f
index 47052595..ec9a194e 100644
--- a/src/davidson/diagonalization_hs2_dressed.irp.f
+++ b/src/davidson/diagonalization_hs2_dressed.irp.f
@@ -157,7 +157,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, y_s, S_d, h, lambda
if (N_st_diag*3 > sze) then
print *, 'error in Davidson :'
- print *, 'Increase n_det_max_jacobi to ', N_st_diag*3
+ print *, 'Increase n_det_max_full to ', N_st_diag*3
stop -1
endif
diff --git a/src/davidson/print_e_components.irp.f b/src/davidson/print_e_components.irp.f
new file mode 100644
index 00000000..ddf83474
--- /dev/null
+++ b/src/davidson/print_e_components.irp.f
@@ -0,0 +1,54 @@
+subroutine print_energy_components()
+ implicit none
+ BEGIN_DOC
+! Prints the different components of the energy.
+ END_DOC
+ integer, save :: ifirst = 0
+ double precision :: Vee, Ven, Vnn, Vecp, T, f
+ integer :: i,j,k
+
+ Vnn = nuclear_repulsion
+
+ print *, 'Energy components'
+ print *, '================='
+ print *, ''
+ do k=1,N_states
+
+ Ven = 0.d0
+ Vecp = 0.d0
+ T = 0.d0
+
+ do j=1,mo_num
+ do i=1,mo_num
+ f = one_e_dm_mo_alpha(i,j,k) + one_e_dm_mo_beta(i,j,k)
+ Ven = Ven + f * mo_integrals_n_e(i,j)
+ Vecp = Vecp + f * mo_pseudo_integrals(i,j)
+ T = T + f * mo_kinetic_integrals(i,j)
+ enddo
+ enddo
+ Vee = psi_energy(k) - Ven - Vecp - T
+
+ if (ifirst == 0) then
+ ifirst = 1
+ print *, 'Vnn : Nucleus-Nucleus potential energy'
+ print *, 'Ven : Electron-Nucleus potential energy'
+ print *, 'Vee : Electron-Electron potential energy'
+ print *, 'Vecp : Potential energy of the pseudo-potentials'
+ print *, 'T : Electronic kinetic energy'
+ print *, ''
+ endif
+
+ print *, 'State ', k
+ print *, '---------'
+ print *, ''
+ print *, 'Vnn = ', Vnn
+ print *, 'Ven = ', Ven
+ print *, 'Vee = ', Vee
+ print *, 'Vecp = ', Vecp
+ print *, 'T = ', T
+ print *, ''
+ enddo
+
+ print *, ''
+
+end
diff --git a/src/density_for_dft/density_for_dft.irp.f b/src/density_for_dft/density_for_dft.irp.f
index 2c6aa46e..4514f111 100644
--- a/src/density_for_dft/density_for_dft.irp.f
+++ b/src/density_for_dft/density_for_dft.irp.f
@@ -9,6 +9,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo + damping_for_rs_dft * delta_alpha
else if (density_for_dft .EQ. "input_density")then
one_e_dm_mo_alpha_for_dft = data_one_e_dm_alpha_mo
+ else if (density_for_dft .EQ. "input_density_ao")then
+ call ao_to_mo(data_one_e_dm_alpha_mo,size(data_one_e_dm_alpha_mo,1),one_e_dm_mo_alpha_for_dft,size(one_e_dm_mo_alpha_for_dft,1))
else if (density_for_dft .EQ. "WFT")then
provide mo_coef
one_e_dm_mo_alpha_for_dft = one_e_dm_mo_alpha
@@ -58,6 +60,8 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
else if (density_for_dft .EQ. "input_density")then
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo
+ else if (density_for_dft .EQ. "input_density_ao")then
+ call ao_to_mo(data_one_e_dm_beta_mo,size(data_one_e_dm_beta_mo,1),one_e_dm_mo_beta_for_dft,size(one_e_dm_mo_beta_for_dft,1))
else if (density_for_dft .EQ. "WFT")then
provide mo_coef
one_e_dm_mo_beta_for_dft = one_e_dm_mo_beta
@@ -119,16 +123,22 @@ END_PROVIDER
one_e_dm_alpha_ao_for_dft = 0.d0
one_e_dm_beta_ao_for_dft = 0.d0
- do istate = 1, N_states
- call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
- size(one_e_dm_mo_alpha_for_dft,1), &
- one_e_dm_alpha_ao_for_dft(1,1,istate), &
- size(one_e_dm_alpha_ao_for_dft,1) )
- call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
- size(one_e_dm_mo_beta_for_dft,1), &
- one_e_dm_beta_ao_for_dft(1,1,istate), &
- size(one_e_dm_beta_ao_for_dft,1) )
- enddo
+
+ if (density_for_dft .EQ. "input_density_ao")then
+ one_e_dm_alpha_ao_for_dft = data_one_e_dm_alpha_ao
+ one_e_dm_beta_ao_for_dft = data_one_e_dm_beta_ao
+ else
+ do istate = 1, N_states
+ call mo_to_ao_no_overlap( one_e_dm_mo_alpha_for_dft(1,1,istate), &
+ size(one_e_dm_mo_alpha_for_dft,1), &
+ one_e_dm_alpha_ao_for_dft(1,1,istate), &
+ size(one_e_dm_alpha_ao_for_dft,1) )
+ call mo_to_ao_no_overlap( one_e_dm_mo_beta_for_dft(1,1,istate), &
+ size(one_e_dm_mo_beta_for_dft,1), &
+ one_e_dm_beta_ao_for_dft(1,1,istate), &
+ size(one_e_dm_beta_ao_for_dft,1) )
+ enddo
+ endif
END_PROVIDER
diff --git a/src/determinants/EZFIO.cfg b/src/determinants/EZFIO.cfg
index 12a2c2d1..95128969 100644
--- a/src/determinants/EZFIO.cfg
+++ b/src/determinants/EZFIO.cfg
@@ -28,17 +28,23 @@ doc: Force the wave function to be an eigenfunction of |S^2|
interface: ezfio,provider,ocaml
default: True
-[used_weight]
+[weight_one_e_dm]
type: integer
doc: Weight used in the calculation of the one-electron density matrix. 0: 1./(c_0^2), 1: 1/N_states, 2: input state-average weight, 3: 1/(Norm_L3(Psi))
interface: ezfio,provider,ocaml
default: 1
+[weight_selection]
+type: integer
+doc: Weight used in the selection. 0: input state-average weight, 1: 1./(c_0^2), 2: rPT2 matching, 3: variance matching, 4: variance and rPT2 matching, 5: variance minimization and matching
+interface: ezfio,provider,ocaml
+default: 2
+
[threshold_generators]
type: Threshold
doc: Thresholds on generators (fraction of the square of the norm)
interface: ezfio,provider,ocaml
-default: 0.99
+default: 0.999
[n_int]
interface: ezfio
@@ -89,3 +95,21 @@ doc: Weight of the states in state-average calculations.
interface: ezfio
size: (determinants.n_states)
+[selection_factor]
+type: double precision
+doc: f such that the number of determinants to add is f * N_det * sqrt(N_states)
+interface: ezfio,provider,ocaml
+default: 1.
+
+[thresh_sym]
+type: Threshold
+doc: Thresholds to check if a determinant is connected with HF
+interface: ezfio,provider,ocaml
+default: 1.e-15
+
+[pseudo_sym]
+type: logical
+doc: If |true|, discard any Slater determinants with an interaction smaller than thresh_sym with HF.
+interface: ezfio,provider,ocaml
+default: False
+
diff --git a/src/determinants/density_matrix.irp.f b/src/determinants/density_matrix.irp.f
index a9630977..e4f76bca 100644
--- a/src/determinants/density_matrix.irp.f
+++ b/src/determinants/density_matrix.irp.f
@@ -305,9 +305,9 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
logical :: exists
state_average_weight(:) = 1.d0
- if (used_weight == 0) then
+ if (weight_one_e_dm == 0) then
state_average_weight(:) = c0_weight(:)
- else if (used_weight == 1) then
+ else if (weight_one_e_dm == 1) then
state_average_weight(:) = 1./N_states
else
call ezfio_has_determinants_state_average_weight(exists)
diff --git a/src/determinants/h_apply.template.f b/src/determinants/h_apply.template.f
index 169bd47e..f16d2e7f 100644
--- a/src/determinants/h_apply.template.f
+++ b/src/determinants/h_apply.template.f
@@ -150,6 +150,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
logical :: is_a_2h1p
logical :: is_a_2h
logical :: b_cycle
+ logical :: yes_no
check_double_excitation = .True.
iproc = iproc_in
@@ -284,6 +285,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
$only_1h_double
$only_1p_double
$only_2h1p_double
+ $filter_only_connected_to_hf_double
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
@@ -339,6 +341,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
$only_1h_double
$only_1p_double
$only_2h1p_double
+ $filter_only_connected_to_hf_double
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = key(k,1)
@@ -412,6 +415,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
logical :: is_a_1h
logical :: is_a_1p
logical :: is_a_2p
+ logical :: yes_no
do k=1,N_int
key_mask(k,1) = 0_bit_kind
@@ -493,6 +497,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
$filter_only_1h1p_single
$filter_only_1h2p_single
$filter_only_2h2p_single
+ $filter_only_connected_to_hf_single
key_idx += 1
do k=1,N_int
keys_out(k,1,key_idx) = hole(k,1)
diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f
index 3f0f9335..6b164816 100644
--- a/src/determinants/slater_rules.irp.f
+++ b/src/determinants/slater_rules.irp.f
@@ -2257,3 +2257,38 @@ subroutine i_H_j_double_alpha_beta(key_i,key_j,Nint,hij)
end
+subroutine connected_to_hf(key_i,yes_no)
+ implicit none
+ use bitmasks
+ integer(bit_kind), intent(in) :: key_i(N_int,2)
+ logical , intent(out) :: yes_no
+ double precision :: hij,phase
+ integer :: exc(0:2,2,2)
+ integer :: degree
+ integer :: m,p
+ yes_no = .True.
+ call get_excitation_degree(ref_bitmask,key_i,degree,N_int)
+ if(degree == 2)then
+ call i_H_j(ref_bitmask,key_i,N_int,hij)
+ if(dabs(hij) .lt. thresh_sym)then
+ yes_no = .False.
+ endif
+ else if(degree == 1)then
+ call get_single_excitation(ref_bitmask,key_i,exc,phase,N_int)
+ ! Single alpha
+ if (exc(0,1,1) == 1) then
+ m = exc(1,1,1)
+ p = exc(1,2,1)
+ ! Single beta
+ else
+ m = exc(1,1,2)
+ p = exc(1,2,2)
+ endif
+ hij = mo_one_e_integrals(m,p)
+ if(dabs(hij) .lt. thresh_sym)then
+ yes_no = .False.
+ endif
+ else if(degree == 0)then
+ yes_no = .True.
+ endif
+end
diff --git a/src/determinants/utils.irp.f b/src/determinants/utils.irp.f
index 20d9e1e5..3aec16f9 100644
--- a/src/determinants/utils.irp.f
+++ b/src/determinants/utils.irp.f
@@ -43,4 +43,3 @@ BEGIN_PROVIDER [ double precision, S2_matrix_all_dets,(N_det,N_det) ]
!$OMP END PARALLEL DO
END_PROVIDER
-
diff --git a/src/dft_utils_in_r/ao_in_r.irp.f b/src/dft_utils_in_r/ao_in_r.irp.f
index 17892832..767f329c 100644
--- a/src/dft_utils_in_r/ao_in_r.irp.f
+++ b/src/dft_utils_in_r/ao_in_r.irp.f
@@ -121,3 +121,26 @@
enddo
END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom, (ao_num,n_pts_max_per_atom,nucl_num)]
+&BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom_transp, (n_pts_max_per_atom,ao_num,nucl_num)]
+ implicit none
+ BEGIN_DOC
+ ! aos_in_r_array_per_atom(i,j,k) = value of the ith ao on the jth grid point attached on the kth atom
+ END_DOC
+ integer :: i,j,k
+ double precision :: aos_array(ao_num), r(3)
+ do k = 1, nucl_num
+ do i = 1, n_pts_per_atom(k)
+ r(1) = final_grid_points_per_atom(1,i,k)
+ r(2) = final_grid_points_per_atom(2,i,k)
+ r(3) = final_grid_points_per_atom(3,i,k)
+ call give_all_aos_at_r(r,aos_array)
+ do j = 1, ao_num
+ aos_in_r_array_per_atom(j,i,k) = aos_array(j)
+ aos_in_r_array_per_atom_transp(i,j,k) = aos_array(j)
+ enddo
+ enddo
+ enddo
+ END_PROVIDER
+
diff --git a/src/dft_utils_in_r/dm_in_r.irp.f b/src/dft_utils_in_r/dm_in_r.irp.f
index 6a19fed0..18eb5403 100644
--- a/src/dft_utils_in_r/dm_in_r.irp.f
+++ b/src/dft_utils_in_r/dm_in_r.irp.f
@@ -109,6 +109,101 @@ end
grad_dm_b *= 2.d0
end
+
+
+ subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)
+ implicit none
+ BEGIN_DOC
+! input:
+!
+! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
+!
+! output:
+!
+! * dm_a = alpha density evaluated at r
+! * dm_b = beta density evaluated at r
+! * aos_array(i) = ao(i) evaluated at r
+! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
+! * grad_dm_a(1) = X gradient of the beta density evaluated in r
+! * grad_aos_array(1) = X gradient of the aos(i) evaluated at r
+!
+ END_DOC
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
+ double precision, intent(out) :: lapl_dm_a(3,N_states),lapl_dm_b(3,N_states)
+ double precision, intent(out) :: grad_aos_array(3,ao_num)
+ double precision, intent(out) :: lapl_aos_array(3,ao_num)
+ integer :: i,j,istate
+ double precision :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
+ double precision :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
+ double precision :: aos_lapl_array(ao_num,3)
+
+ call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,grad_aos_array,lapl_aos_array)
+ do i = 1, ao_num
+ do j = 1, 3
+ aos_grad_array(i,j) = grad_aos_array(j,i)
+ aos_lapl_array(i,j) = lapl_aos_array(j,i)
+ enddo
+ enddo
+
+ do istate = 1, N_states
+ ! alpha density
+ ! aos_array_bis = \rho_ao * aos_array
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+
+ ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
+ lapl_dm_a(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
+ lapl_dm_a(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
+ lapl_dm_a(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
+
+ ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
+ ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
+ lapl_dm_a(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
+ lapl_dm_a(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
+ lapl_dm_a(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
+
+
+ ! beta density
+ call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+ dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+ ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+ grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+ grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+ grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+
+ ! lapl_dm(1) = \sum_i aos_lapl_array(i,1) * aos_array_bis(i)
+ lapl_dm_b(1,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,1),aos_array_bis,ao_num)
+ lapl_dm_b(2,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,2),aos_array_bis,ao_num)
+ lapl_dm_b(3,istate) = 2.d0 * u_dot_v(aos_lapl_array(1,3),aos_array_bis,ao_num)
+
+ ! aos_grad_array_bis(1) = \rho_ao * aos_grad_array(1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,1),1,0.d0,aos_grad_array_bis(1,1),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,2),1,0.d0,aos_grad_array_bis(1,2),1)
+ call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_grad_array(1,3),1,0.d0,aos_grad_array_bis(1,3),1)
+ ! lapl_dm(1) += \sum_i aos_grad_array(i,1) * aos_grad_array_bis(i)
+ lapl_dm_b(1,istate) += 2.d0 * u_dot_v(aos_grad_array(1,1),aos_grad_array_bis,ao_num)
+ lapl_dm_b(2,istate) += 2.d0 * u_dot_v(aos_grad_array(1,2),aos_grad_array_bis,ao_num)
+ lapl_dm_b(3,istate) += 2.d0 * u_dot_v(aos_grad_array(1,3),aos_grad_array_bis,ao_num)
+ enddo
+ grad_dm_a *= 2.d0
+ grad_dm_b *= 2.d0
+
+ end
+
+
+
+
subroutine dm_dft_alpha_beta_no_core_at_r(r,dm_a,dm_b)
implicit none
BEGIN_DOC
@@ -257,12 +352,13 @@ END_PROVIDER
&BEGIN_PROVIDER [double precision, one_e_dm_and_grad_beta_in_r, (4,n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_alpha_at_r, (n_points_final_grid,N_states) ]
&BEGIN_PROVIDER [double precision, one_e_grad_2_dm_beta_at_r, (n_points_final_grid,N_states) ]
+&BEGIN_PROVIDER [double precision, one_e_grad_dm_squared_at_r, (3,n_points_final_grid,N_states) ]
BEGIN_DOC
! one_e_dm_and_grad_alpha_in_r(1,i,i_state) = d\dx n_alpha(r_i,istate)
! one_e_dm_and_grad_alpha_in_r(2,i,i_state) = d\dy n_alpha(r_i,istate)
! one_e_dm_and_grad_alpha_in_r(3,i,i_state) = d\dz n_alpha(r_i,istate)
! one_e_dm_and_grad_alpha_in_r(4,i,i_state) = n_alpha(r_i,istate)
-! one_e_grad_2_dm_alpha_at_r(i,istate) = d\dx n_alpha(r_i,istate)^2 + d\dy n_alpha(r_i,istate)^2 + d\dz n_alpha(r_i,istate)^2
+! one_e_grad_2_dm_alpha_at_r(i,istate) = (d\dx n_alpha(r_i,istate))^2 + (d\dy n_alpha(r_i,istate))^2 + (d\dz n_alpha(r_i,istate))^2
! where r_i is the ith point of the grid and istate is the state number
END_DOC
implicit none
@@ -291,6 +387,9 @@ END_PROVIDER
one_e_dm_and_grad_beta_in_r(3,i,istate) = dm_b_grad(3,istate)
one_e_dm_and_grad_beta_in_r(4,i,istate) = dm_b(istate)
one_e_grad_2_dm_beta_at_r(i,istate) = dm_b_grad(1,istate) * dm_b_grad(1,istate) + dm_b_grad(2,istate) * dm_b_grad(2,istate) + dm_b_grad(3,istate) * dm_b_grad(3,istate)
+ one_e_grad_dm_squared_at_r(1,i,istate) = 2.D0 * (dm_a_grad(1,istate) + dm_b_grad(1,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
+ one_e_grad_dm_squared_at_r(2,i,istate) = 2.D0 * (dm_a_grad(2,istate) + dm_b_grad(2,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
+ one_e_grad_dm_squared_at_r(3,i,istate) = 2.D0 * (dm_a_grad(3,istate) + dm_b_grad(3,istate) ) * (one_e_dm_and_grad_alpha_in_r(4,i,istate) + one_e_dm_and_grad_beta_in_r(4,i,istate))
enddo
enddo
diff --git a/src/dft_utils_one_e/ec_lyp.irp.f b/src/dft_utils_one_e/ec_lyp.irp.f
new file mode 100644
index 00000000..0e3daa65
--- /dev/null
+++ b/src/dft_utils_one_e/ec_lyp.irp.f
@@ -0,0 +1,121 @@
+subroutine give_all_stuffs_in_r_for_lyp_88(r,rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2)
+ implicit none
+ double precision, intent(in) :: r(3)
+ double precision, intent(out) :: rho_a(N_states),rho_b(N_states),grad_rho_a_2(N_states),grad_rho_b_2(N_states),grad_rho_2(N_states),rho(N_states)
+ double precision :: grad_rho_a(3,N_states),grad_rho_b(3,N_states),grad_rho_a_b(N_states)
+ double precision :: grad_aos_array(3,ao_num),aos_array(ao_num)
+
+ call density_and_grad_alpha_beta_and_all_aos_and_grad_aos_at_r(r,rho_a,rho_b, grad_rho_a, grad_rho_b, aos_array, grad_aos_array)
+ integer :: i,istate
+ rho = rho_a + rho_b
+ grad_rho_a_2 = 0.d0
+ grad_rho_b_2 = 0.d0
+ grad_rho_a_b = 0.d0
+ do istate = 1, N_states
+ do i = 1, 3
+ grad_rho_a_2(istate) += grad_rho_a(i,istate) * grad_rho_a(i,istate)
+ grad_rho_b_2(istate) += grad_rho_b(i,istate) * grad_rho_b(i,istate)
+ grad_rho_a_b(istate) += grad_rho_a(i,istate) * grad_rho_b(i,istate)
+ enddo
+ enddo
+ grad_rho_2 = grad_rho_a_2 + grad_rho_b_2 + 2.d0 * grad_rho_a_b
+
+end
+
+
+double precision function ec_lyp_88(rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2)
+
+ implicit none
+
+ BEGIN_DOC
+! LYP functional of the Lee, Yan, Parr, Phys. Rev B 1988, Vol 37, page 785.
+! The expression used is the one by Miehlich, Savin, Stoll, Preuss, CPL, 1989 which gets rid of the laplacian of the density
+ END_DOC
+
+ include 'constants.include.F'
+
+! Input variables
+
+ double precision, intent(in) :: rho,rho_a,rho_b,grad_rho_a_2,grad_rho_b_2,grad_rho_2
+
+! Local variables
+
+ double precision :: a,b,c,d,c_f,omega,delta
+ double precision :: rho_13,rho_inv_13,rho_83,rho_113,rho_inv_113,denom
+ double precision :: thr,huge_num,rho_inv
+ double precision :: cst_2_113,cst_8_3,rho_2,rho_a_2,rho_b_2
+ double precision :: tmp1,tmp2,tmp3,tmp4
+ double precision :: big1,big2,big3
+
+! Output variables
+
+
+! Constants of the LYP correlation functional
+
+ a = 0.04918d0
+ b = 0.132d0
+ c = 0.2533d0
+ d = 0.349d0
+
+ thr = 1d-10
+ huge_num = 1.d0/thr
+
+ if(rho.lt.0.d0)then
+ print*,'pb !! rho.lt.0.d0'
+ stop
+ endif
+ rho_13 = rho**(1d0/3d0)
+ rho_113 = rho**(11d0/3d0)
+
+ if(dabs(rho_13) < thr) then
+ rho_inv_13 = huge_num
+ else
+ rho_inv_13 = 1.d0/rho_13
+ endif
+
+ if (dabs(rho_113) < thr) then
+ rho_inv_113 = huge_num
+ else
+ rho_inv_113 = 1d0/rho_113
+ endif
+
+ if (dabs(rho) < thr) then
+ rho_inv = huge_num
+ else
+ rho_inv = 1d0/rho
+ endif
+
+! Useful quantities to predefine
+
+ denom = 1d0/(1d0 + d*rho_inv_13)
+ omega = rho_inv_113*exp(-c*rho_inv_13)*denom
+ delta = c*rho_inv_13 + d*rho_inv_13*denom
+ c_f = 0.3d0*(3d0*pi*pi)**(2d0/3d0)
+
+ rho_2 = rho *rho
+ rho_a_2 = rho_a*rho_a
+ rho_b_2 = rho_b*rho_b
+
+ cst_2_113 = 2d0**(11d0/3d0)
+ cst_8_3 = 8d0/3d0
+
+ ! first term in the equation (2) of Preuss CPL, 1989
+
+ big1 = 4d0*denom*rho_a*rho_b*rho_inv
+
+ tmp1 = cst_2_113*c_f*(rho_a**cst_8_3 + rho_b**cst_8_3)
+ tmp2 = (47d0/18d0 - 7d0/18d0*delta)*grad_rho_2
+ tmp3 = - (5d0/2d0 - 1.d0/18d0*delta)*(grad_rho_a_2 + grad_rho_b_2)
+ tmp4 = - (delta - 11d0)/9d0*(rho_a*rho_inv*grad_rho_a_2 + rho_b*rho_inv*grad_rho_b_2)
+ big2 = rho_a*rho_b*(tmp1 + tmp2 + tmp3 + tmp4)
+
+ tmp1 = -2d0/3d0*rho_2*grad_rho_2
+ tmp2 = grad_rho_b_2*(2d0/3d0*rho_2 - rho_a_2)
+ tmp3 = grad_rho_a_2*(2d0/3d0*rho_2 - rho_b_2)
+ big3 = tmp1 + tmp2 + tmp3
+
+
+ ec_lyp_88 = -a*big1 -a*b*omega*big2 -a*b*omega*big3
+
+end
+
diff --git a/src/dft_utils_one_e/sr_coulomb.irp.f b/src/dft_utils_one_e/sr_coulomb.irp.f
index d9d001c4..fea92cc7 100644
--- a/src/dft_utils_one_e/sr_coulomb.irp.f
+++ b/src/dft_utils_one_e/sr_coulomb.irp.f
@@ -35,3 +35,40 @@
short_range_Hartree = short_range_Hartree * 0.5d0
print*, 'short_range_Hartree',short_range_Hartree
END_PROVIDER
+
+
+ BEGIN_PROVIDER [double precision, regular_range_Hartree_operator, (mo_num,mo_num,N_states)]
+&BEGIN_PROVIDER [double precision, regular_range_Hartree, (N_states)]
+ implicit none
+ BEGIN_DOC
+! regular_range_Hartree_operator(i,j) = $\int dr i(r)j(r) \int r' \rho(r') W_{ee}^{sr}$
+!
+! regular_range_Hartree = $1/2 \sum_{i,j} \rho_{ij} \mathtt{regular_range_Hartree_operator}(i,j)$
+!
+! = $1/2 \int dr \int r' \rho(r) \rho(r') W_{ee}^{sr}$
+ END_DOC
+ integer :: i,j,k,l,m,n,istate
+ double precision :: get_two_e_integral
+ double precision :: integral, contrib
+ double precision :: integrals_array(mo_num,mo_num)
+ regular_range_Hartree_operator = 0.d0
+ regular_range_Hartree = 0.d0
+ do i = 1, mo_num
+ do j = 1, mo_num
+ if(dabs(one_e_dm_average_mo_for_dft(j,i)).le.1.d-12)cycle
+ call get_mo_two_e_integrals_i1j1(i,j,mo_num,integrals_array,mo_integrals_map)
+ do istate = 1, N_states
+ do k = 1, mo_num
+ do l = 1, mo_num
+ integral = integrals_array(l,k)
+ contrib = one_e_dm_mo_for_dft(i,j,istate) * integral
+ regular_range_Hartree_operator(l,k,istate) += contrib
+ regular_range_Hartree(istate) += contrib * one_e_dm_mo_for_dft(k,l,istate)
+ enddo
+ enddo
+ enddo
+ enddo
+ enddo
+ regular_range_Hartree = regular_range_Hartree * 0.5d0
+ print*, 'regular_range_Hartree',regular_range_Hartree
+END_PROVIDER
diff --git a/src/fci/40.fci.bats b/src/fci/40.fci.bats
index 7083f9fe..f3b7db2c 100644
--- a/src/fci/40.fci.bats
+++ b/src/fci/40.fci.bats
@@ -48,18 +48,18 @@ function run_stoch() {
@test "DHNO" { # 11.4721s
qp set_file dhno.ezfio
qp set_mo_class --core="[1-7]" --act="[8-64]"
- run -130.458875747063 1.e-5
+ run -130.459020029816 1.e-5
}
@test "HCO" { # 12.2868s
qp set_file hco.ezfio
- run -113.296794171915 2.e-05
+ run -113.297494345682 2.e-05
}
@test "H2O2" { # 12.9214s
qp set_file h2o2.ezfio
qp set_mo_class --core="[1-2]" --act="[3-24]" --del="[25-38]"
- run -151.004888189874 4.e-5
+ run -151.00477 1.e-4
}
@test "HBO" { # 13.3144s
@@ -83,7 +83,7 @@ function run_stoch() {
@test "SO" { # 13.4952s
[[ -n $TRAVIS ]] && skip
qp set_file so.ezfio
- run -26.0144622194831 1.e-5
+ run -26.0124797722154 1.e-5
}
@test "H2S" { # 13.6745s
@@ -120,13 +120,13 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file ch4.ezfio
qp set_mo_class --core="[1]" --act="[2-30]" --del="[31-59]"
- run -40.2409858175829 2.e-5
+ run -40.2409059687324 2.e-5
}
@test "ClF" { # 16.8864s
[[ -n $TRAVIS ]] && skip
qp set_file clf.ezfio
- run -559.170116079903 1.e-5
+ run -559.170406471496 1.e-5
}
@test "SO2" { # 17.5645s
@@ -140,14 +140,14 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file c2h2.ezfio
qp set_mo_class --act="[1-30]" --del="[31-36]"
- run -12.3678973551285 2.e-5
+ run -12.3670840202635 2.e-5
}
@test "N2" { # 18.0198s
[[ -n $TRAVIS ]] && skip
qp set_file n2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-60]"
- run -109.291310557766 1.e-4
+ run -109.291600196629 1.e-4
}
@test "N2H4" { # 18.5006s
@@ -161,7 +161,7 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file co2.ezfio
qp set_mo_class --core="[1,2]" --act="[3-30]" --del="[31-42]"
- run -187.969556614801 1.e-5
+ run -187.969676381867 1.e-5
}
@@ -176,6 +176,6 @@ function run_stoch() {
[[ -n $TRAVIS ]] && skip
qp set_file hcn.ezfio
qp set_mo_class --core="[1,2]" --act="[3-40]" --del="[41-55]"
- run -93.0794109423741 2.e-5
+ run -93.0799328685679 2.e-5
}
diff --git a/src/fci/pt2.irp.f b/src/fci/pt2.irp.f
index 45860fb5..6135864f 100644
--- a/src/fci/pt2.irp.f
+++ b/src/fci/pt2.irp.f
@@ -46,7 +46,7 @@ subroutine run
call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
norm,0) ! Stochastic PT2
do k=1,N_states
- rpt2(:) = pt2(:)/(1.d0 + norm(k))
+ rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
call print_summary(psi_energy_with_nucl_rep(1:N_states),pt2,error,variance,norm,N_det,N_occ_pattern,N_states,psi_s2)
diff --git a/src/generators_cas/extract_cas.irp.f b/src/generators_cas/extract_cas.irp.f
new file mode 100644
index 00000000..9cdaf27f
--- /dev/null
+++ b/src/generators_cas/extract_cas.irp.f
@@ -0,0 +1,23 @@
+subroutine extract_cas
+ implicit none
+ BEGIN_DOC
+ ! Replaces the total wave function by the normalized projection on the CAS.
+ END_DOC
+
+ integer :: i,j,k
+ do k=1,N_states
+ do j=1,N_det_generators
+ psi_coef(j,k) = psi_coef_generators(j,k)
+ enddo
+ enddo
+
+ do j=1,N_det_generators
+ do k=1,N_int
+ psi_det(k,1,j) = psi_det_generators(k,1,j)
+ psi_det(k,2,j) = psi_det_generators(k,2,j)
+ enddo
+ enddo
+ N_det = N_det_generators
+
+ SOFT_TOUCH N_det psi_det psi_coef
+end
diff --git a/src/iterations/print_summary.irp.f b/src/iterations/print_summary.irp.f
index a8037982..ad87bc8e 100644
--- a/src/iterations/print_summary.irp.f
+++ b/src/iterations/print_summary.irp.f
@@ -31,18 +31,19 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
- write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
+ write(fmt,*) '(13X,', N_states_p, '(6X,A7,1X,I6,10X))'
write(*,fmt) ('State',k, k=1,N_states_p)
write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
write(*,fmt)
- write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
+ write(fmt,*) '(A13,', N_states_p, '(1X,F14.8,15X))'
write(*,fmt) '# E ', e_(1:N_states_p)
if (N_states_p > 1) then
write(*,fmt) '# Excit. (au)', e_(1:N_states_p)-e_(1)
write(*,fmt) '# Excit. (eV)', (e_(1:N_states_p)-e_(1))*27.211396641308d0
endif
write(fmt,*) '(A13,', 2*N_states_p, '(1X,F14.8))'
- write(*,fmt) '# PT2'//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
+ write(*,fmt) '# PT2 '//pt2_string, (pt2_(k), error_(k), k=1,N_states_p)
+ write(*,fmt) '# rPT2'//pt2_string, (pt2_(k)*f(k), error_(k)*f(k), k=1,N_states_p)
write(*,'(A)') '#'
write(*,fmt) '# E+PT2 ', (e_(k)+pt2_(k),error_(k), k=1,N_states_p)
write(*,fmt) '# E+rPT2 ', (e_(k)+pt2_(k)*f(k),error_(k)*f(k), k=1,N_states_p)
@@ -97,5 +98,7 @@ subroutine print_summary(e_,pt2_,error_,variance_,norm_,n_det_,n_occ_pattern_,n_
enddo
endif
+ call print_energy_components()
+
end subroutine
diff --git a/src/nuclei/atomic_radii.irp.f b/src/nuclei/atomic_radii.irp.f
index 82487b9d..439b5cec 100644
--- a/src/nuclei/atomic_radii.irp.f
+++ b/src/nuclei/atomic_radii.irp.f
@@ -66,7 +66,7 @@ BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom, (nucl_num)]
implicit none
integer :: i
do i = 1, nucl_num
- slater_bragg_radii_per_atom(i) = slater_bragg_radii(int(nucl_charge(i)))
+ slater_bragg_radii_per_atom(i) = slater_bragg_radii(max(1,int(nucl_charge(i))))
enddo
END_PROVIDER
@@ -74,7 +74,7 @@ BEGIN_PROVIDER [double precision, slater_bragg_radii_per_atom_ua, (nucl_num)]
implicit none
integer :: i
do i = 1, nucl_num
- slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(int(nucl_charge(i)))
+ slater_bragg_radii_per_atom_ua(i) = slater_bragg_radii_ua(max(1,int(nucl_charge(i))))
enddo
END_PROVIDER
diff --git a/src/tools/rotate_mos.irp.f b/src/tools/rotate_mos.irp.f
new file mode 100644
index 00000000..3e79c4f7
--- /dev/null
+++ b/src/tools/rotate_mos.irp.f
@@ -0,0 +1,18 @@
+program rotate_mos
+ implicit none
+ integer :: iorb,jorb
+ read(5,*)iorb,jorb
+ double precision, allocatable :: mo_coef_tmp(:,:)
+ allocate(mo_coef_tmp(ao_num,mo_num))
+ mo_coef_tmp = mo_coef
+ integer :: i,j
+ double precision :: dsqrt2_inv
+ dsqrt2_inv = 1.d0/dsqrt(2.d0)
+ do i = 1, ao_num
+ mo_coef(i,iorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) + mo_coef_tmp(i,jorb) )
+ mo_coef(i,jorb) = dsqrt2_inv * ( mo_coef_tmp(i,iorb) - mo_coef_tmp(i,jorb) )
+ enddo
+ touch mo_coef
+ call save_mos
+
+end
diff --git a/src/tools/save_one_e_dm.irp.f b/src/tools/save_one_e_dm.irp.f
index e850131e..c888f55c 100644
--- a/src/tools/save_one_e_dm.irp.f
+++ b/src/tools/save_one_e_dm.irp.f
@@ -1,15 +1,15 @@
program save_one_e_dm
implicit none
BEGIN_DOC
-! 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`).
END_DOC
read_wf = .True.
@@ -25,4 +25,6 @@ subroutine routine_save_one_e_dm
END_DOC
call ezfio_set_aux_quantities_data_one_e_dm_alpha_mo(one_e_dm_mo_alpha)
call ezfio_set_aux_quantities_data_one_e_dm_beta_mo(one_e_dm_mo_beta)
+ call ezfio_set_aux_quantities_data_one_e_dm_alpha_ao(one_e_dm_ao_alpha)
+ call ezfio_set_aux_quantities_data_one_e_dm_beta_ao(one_e_dm_ao_beta)
end