mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-29 20:23:40 +02:00
commit
924dd3a65b
3
.gitmodules
vendored
3
.gitmodules
vendored
@ -4,3 +4,6 @@
|
||||
[submodule "external/irpf90"]
|
||||
path = external/irpf90
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||||
url = https://gitlab.com/scemama/irpf90.git
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||||
[submodule "external/qp2-dependencies"]
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||||
path = external/qp2-dependencies
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||||
url = https://github.com/QuantumPackage/qp2-dependencies.git
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||||
|
4
AUTHORS
4
AUTHORS
@ -4,12 +4,14 @@
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||||
- Thomas Applencourt
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||||
- Anouar Benali
|
||||
- Michel Caffarel
|
||||
- Vijay Gopal Chilkuri
|
||||
- Yann Damour
|
||||
- Grégoire David
|
||||
- Anthony Ferté
|
||||
- Yann Garniron
|
||||
- Kevin Gasperich
|
||||
- Vijay Gopal Chilkuri
|
||||
- Emmanuel Giner
|
||||
- Fabris Kossoski
|
||||
- Pierre-François Loos
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||||
- Jean-Paul Malrieu
|
||||
- Julien Paquier
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||||
|
34
INSTALL.rst
34
INSTALL.rst
@ -20,13 +20,15 @@ Before anything, go into your :file:`quantum_package` directory and run
|
||||
|
||||
This script will create the :file:`quantum_package.rc` bash script, which
|
||||
sets all the environment variables required for the normal operation of the
|
||||
*Quantum Package*.
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||||
*Quantum Package*. It will also initialize the git submodules that are
|
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required, and tell you which external dependencies are missing and need to be
|
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installed. The required dependencies are located in the
|
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`external/qp2-dependencies` directory, such that once QP is configured the
|
||||
internet connection is not needed any more.
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Running this script will also tell you which external dependencies are missing
|
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and need to be installed.
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When all dependencies have been installed, ( the :command:`configure` will tell you)
|
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source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
|
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When all dependencies have been installed, (the :command:`configure` will
|
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inform you) source the :file:`quantum_package.rc` in order to load all
|
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environment variables and compile the |QP|.
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Now all the requirements are met, you can compile the programs using
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@ -51,8 +53,6 @@ Requirements
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- |ZeroMQ| : networking library
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- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
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- |OCaml| compiler with |OPAM| package manager
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- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
|
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- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
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- |Ninja| : a parallel build system
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- |pkg-config| : a tool which returns information about installed libraries
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|
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@ -95,9 +95,7 @@ The following packages are supported by the :command:`configure` installer:
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* zeromq
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* f77zmq
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* gmp
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* libcap
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* bwrap
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* ocaml ( :math:`\approx` 10 minutes)
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* ocaml (:math:`\approx` 5 minutes)
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* ezfio
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* docopt
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* resultsFile
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@ -111,19 +109,21 @@ Example:
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.. note::
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When installing the ocaml package, you will be asked the location of where it should be installed.
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A safe option is to enter the path proposed by the |QP|:
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When installing the ocaml package, you will be asked the location of where
|
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it should be installed. A safe option is to enter the path proposed by the
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|QP|:
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|
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QP>> Please install it here: /your_quantum_package_directory/bin
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QP>> Please install it here: /your_quantum_package_directory/bin
|
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|
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So just enter the proposition of the |QP| and press enter.
|
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So just enter the proposition of the |QP| and press enter.
|
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|
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|
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If the :command:`configure` executable fails to install a specific dependency
|
||||
-----------------------------------------------------------------------------
|
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|
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If the :command:`configure` executable does not succeed to install a specific dependency,
|
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there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
|
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If the :command:`configure` executable does not succeed to install a specific
|
||||
dependency, there are some proposition of how to download and install the
|
||||
minimal dependencies to compile and use the |QP|.
|
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|
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|
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Before doing anything below, try to install the packages with your package manager
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|
@ -30,6 +30,7 @@
|
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- Fixed bug in DIIS
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- Fixed bug in molden (Au -> Angs)
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- Fixed bug with non-contiguous MOs in active space and deleter MOs
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- Complete network-free installation
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||||
|
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*** User interface
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||||
|
||||
@ -83,9 +84,7 @@
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- Added LIB file to add extra libs in plugin
|
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- Using Intel IPP for sorting when using Intel compiler
|
||||
- Removed parallelism in sorting
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|
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ao_one_e_integral_zero
|
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banned_excitations
|
||||
- Compute banned_excitations from exchange integrals to accelerate with local MOs
|
||||
|
||||
|
||||
|
||||
|
@ -120,6 +120,7 @@ def write_ezfio(res, filename):
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||||
exponent = []
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||||
|
||||
res.convert_to_cartesian()
|
||||
|
||||
# ~#~#~#~#~#~#~ #
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||||
# P a r s i n g #
|
||||
# ~#~#~#~#~#~#~ #
|
||||
@ -177,6 +178,68 @@ def write_ezfio(res, filename):
|
||||
|
||||
print("OK")
|
||||
|
||||
# _
|
||||
# |_) _. _ o _
|
||||
# |_) (_| _> | _>
|
||||
#
|
||||
|
||||
print("Basis\t\t...\t", end=' ')
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# ~#~#~#~ #
|
||||
# I n i t #
|
||||
# ~#~#~#~ #
|
||||
|
||||
coefficient = []
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exponent = []
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||||
|
||||
# ~#~#~#~#~#~#~ #
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||||
# P a r s i n g #
|
||||
# ~#~#~#~#~#~#~ #
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||||
|
||||
nbasis = 0
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nucl_center = []
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curr_center = -1
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||||
nucl_shell_num = []
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||||
ang_mom = []
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nshell = 0
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shell_prim_index = [1]
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shell_prim_num = []
|
||||
for b in res.basis:
|
||||
s = b.sym
|
||||
if str.count(s, "y") + str.count(s, "x") == 0:
|
||||
c = b.center
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||||
nshell += 1
|
||||
if c != curr_center:
|
||||
curr_center = c
|
||||
nucl_center.append(nbasis+1)
|
||||
nucl_shell_num.append(nshell)
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||||
nshell = 0
|
||||
nbasis += 1
|
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coefficient += b.coef[:len(b.prim)]
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||||
exponent += [p.expo for p in b.prim]
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ang_mom.append(str.count(s, "z"))
|
||||
shell_prim_index.append(len(exponent)+1)
|
||||
shell_prim_num.append(len(b.prim))
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||||
|
||||
nucl_shell_num.append(nshell+1)
|
||||
nucl_shell_num = nucl_shell_num[1:]
|
||||
|
||||
# ~#~#~#~#~ #
|
||||
# W r i t e #
|
||||
# ~#~#~#~#~ #
|
||||
|
||||
ezfio.set_basis_basis("Read from ResultsFile")
|
||||
ezfio.set_basis_basis_nucleus_index(nucl_center)
|
||||
ezfio.set_basis_prim_num(len(coefficient))
|
||||
ezfio.set_basis_shell_num(len(ang_mom))
|
||||
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
|
||||
ezfio.set_basis_prim_coef(coefficient)
|
||||
ezfio.set_basis_prim_expo(exponent)
|
||||
ezfio.set_basis_shell_ang_mom(ang_mom)
|
||||
ezfio.set_basis_shell_prim_num(shell_prim_num)
|
||||
ezfio.set_basis_shell_prim_index(shell_prim_index)
|
||||
|
||||
print("OK")
|
||||
|
||||
# _
|
||||
# |\/| _ _ |_) _. _ o _
|
||||
# | | (_) _> |_) (_| _> | _>
|
||||
@ -226,12 +289,17 @@ def write_ezfio(res, filename):
|
||||
for i in range(mo_num):
|
||||
energies.append(MOs[i].eigenvalue)
|
||||
|
||||
OccNum = []
|
||||
if res.occ_num is not None:
|
||||
OccNum = []
|
||||
for i in MOindices:
|
||||
OccNum.append(res.occ_num[MO_type][i])
|
||||
else:
|
||||
for i in range(res.num_beta):
|
||||
OccNum.append(2.)
|
||||
for i in range(res.num_beta,res.num_alpha):
|
||||
OccNum.append(1.)
|
||||
|
||||
while len(OccNum) < mo_num:
|
||||
while len(OccNum) < mo_num:
|
||||
OccNum.append(0.)
|
||||
|
||||
MoMatrix = []
|
||||
@ -254,8 +322,9 @@ def write_ezfio(res, filename):
|
||||
# ~#~#~#~#~ #
|
||||
|
||||
ezfio.set_mo_basis_mo_num(mo_num)
|
||||
ezfio.set_mo_basis_mo_occ(OccNum)
|
||||
ezfio.set_mo_basis_mo_coef(MoMatrix)
|
||||
ezfio.set_mo_basis_mo_occ(OccNum)
|
||||
|
||||
print("OK")
|
||||
|
||||
|
||||
|
@ -51,7 +51,8 @@ FCFLAGS : -Ofast
|
||||
# -g : Extra debugging information
|
||||
#
|
||||
[DEBUG]
|
||||
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
|
||||
#FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
|
||||
FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
|
||||
|
||||
# OpenMP flags
|
||||
#################
|
||||
|
243
configure
vendored
243
configure
vendored
@ -3,8 +3,6 @@
|
||||
# Quantum Package configuration script
|
||||
#
|
||||
|
||||
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
|
||||
eval set -- "$TEMP"
|
||||
|
||||
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
||||
echo "QP_ROOT="$QP_ROOT
|
||||
@ -18,37 +16,23 @@ export CC=gcc
|
||||
git submodule init
|
||||
git submodule update
|
||||
|
||||
# /!\ When updating version, update also etc files
|
||||
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
|
||||
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
|
||||
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
|
||||
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
|
||||
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
|
||||
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
|
||||
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
|
||||
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
|
||||
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
|
||||
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
|
||||
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
|
||||
|
||||
|
||||
function help()
|
||||
{
|
||||
cat <<EOF
|
||||
Quantum Package configuration script.
|
||||
|
||||
Usage:
|
||||
$(basename $0) -c <file> | --config=<file>
|
||||
$(basename $0) -h | --help
|
||||
$(basename $0) -i <package> | --install=<package>
|
||||
$(basename $0) -c <file>
|
||||
$(basename $0) -h
|
||||
$(basename $0) -i <package>
|
||||
|
||||
Options:
|
||||
-c, --config=<file> Define a COMPILATION configuration file,
|
||||
in "${QP_ROOT}/config/".
|
||||
-h, --help Print the HELP message
|
||||
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
|
||||
no support will be provided for the installation of
|
||||
dependencies.
|
||||
-c <file> Define a COMPILATION configuration file,
|
||||
in "${QP_ROOT}/config/".
|
||||
-h Print the HELP message
|
||||
-i <package> INSTALL <package>. Use at your OWN RISK:
|
||||
no support will be provided for the installation of
|
||||
dependencies.
|
||||
|
||||
Example:
|
||||
./$(basename $0) -c config/gfortran.cfg
|
||||
@ -82,33 +66,31 @@ function execute () {
|
||||
}
|
||||
|
||||
PACKAGES=""
|
||||
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
|
||||
echo $@
|
||||
|
||||
while true ; do
|
||||
case "$1" in
|
||||
-c|--config)
|
||||
case "$2" in
|
||||
|
||||
while getopts "d:c:i:h" c ; do
|
||||
case "$c" in
|
||||
c)
|
||||
case "$OPTARG" in
|
||||
"") help ; break;;
|
||||
*) if [[ -f $2 ]] ; then
|
||||
CONFIG="$2"
|
||||
*) if [[ -f $OPTARG ]] ; then
|
||||
CONFIG="$OPTARG"
|
||||
else
|
||||
error "error: configuration file $2 not found."
|
||||
error "error: configuration file $OPTARG not found."
|
||||
exit 1
|
||||
fi
|
||||
esac
|
||||
shift 2;;
|
||||
-i|--install)
|
||||
case "$2" in
|
||||
esac;;
|
||||
i)
|
||||
case "$OPTARG" in
|
||||
"") help ; break;;
|
||||
*) PACKAGES="${PACKAGE} $2"
|
||||
esac
|
||||
shift 2;;
|
||||
-h|-help|--help)
|
||||
*) PACKAGES="${PACKAGE} $OPTARG"
|
||||
esac;;
|
||||
h)
|
||||
help
|
||||
exit 0;;
|
||||
--) shift ; break ;;
|
||||
*)
|
||||
error $(basename $0)": unknown option $1, try --help"
|
||||
error $(basename $0)": unknown option $c, try --help"
|
||||
exit 2;;
|
||||
esac
|
||||
done
|
||||
@ -134,16 +116,6 @@ function success() {
|
||||
exit 0
|
||||
}
|
||||
|
||||
function download() {
|
||||
echo "Downloading $1"
|
||||
echo ""
|
||||
printf "\e[0;34m"
|
||||
wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1"
|
||||
printf "\e[m"
|
||||
echo "Saved dowloaded file as $2"
|
||||
echo ""
|
||||
}
|
||||
|
||||
function not_found() {
|
||||
echo 'not_found'
|
||||
}
|
||||
@ -176,6 +148,10 @@ function find_dir() {
|
||||
fi
|
||||
}
|
||||
|
||||
# Make program believe stdin is a tty
|
||||
function faketty() {
|
||||
script -qfc "$(printf "%q " "$@")" /dev/null
|
||||
}
|
||||
|
||||
# Install IRPF90 if needed
|
||||
IRPF90=$(find_exe irpf90)
|
||||
@ -205,7 +181,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
||||
fi
|
||||
|
||||
if [[ ${PACKAGES} = all ]] ; then
|
||||
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
|
||||
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
|
||||
fi
|
||||
|
||||
|
||||
@ -213,10 +189,9 @@ for PACKAGE in ${PACKAGES} ; do
|
||||
|
||||
if [[ ${PACKAGE} = ninja ]] ; then
|
||||
|
||||
download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
|
||||
execute << EOF
|
||||
rm -f "\${QP_ROOT}"/bin/ninja
|
||||
unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
|
||||
unzip "\${QP_ROOT}"/external/qp2-dependencies/ninja-linux.zip -d "\${QP_ROOT}"/bin
|
||||
EOF
|
||||
|
||||
|
||||
@ -224,146 +199,62 @@ EOF
|
||||
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
|
||||
tar --bzip2 --extract --file qp2-dependencies/gmp-6.1.2.tar.bz2
|
||||
cd gmp-6.1.2
|
||||
./configure --prefix=$QP_ROOT && make -j 8
|
||||
make install
|
||||
make -j 8 install
|
||||
EOF
|
||||
|
||||
elif [[ ${PACKAGE} = libcap ]] ; then
|
||||
|
||||
download ${LIBCAP_URL} "${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 BUILD_GPERF=no install
|
||||
EOF
|
||||
|
||||
elif [[ ${PACKAGE} = bwrap ]] ; then
|
||||
|
||||
download ${BUBBLE_URL} "${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
|
||||
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file irpf90.tar.gz
|
||||
rm irpf90.tar.gz
|
||||
mv irpf90-* irpf90
|
||||
cd irpf90
|
||||
make
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = zeromq ]] ; then
|
||||
|
||||
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
|
||||
execute << EOF
|
||||
export CC=gcc
|
||||
export CXX=g++
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file zeromq.tar.gz
|
||||
rm zeromq.tar.gz
|
||||
tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
|
||||
cd zeromq-*
|
||||
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
|
||||
make
|
||||
make -j 8
|
||||
make install
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = f77zmq ]] ; then
|
||||
|
||||
download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file f77_zmq.tar.gz
|
||||
rm f77_zmq.tar.gz
|
||||
cd f77_zmq-*
|
||||
tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.2.tar.gz
|
||||
cd f77-zmq-*
|
||||
./configure --prefix=\$QP_ROOT
|
||||
export ZMQ_H="\$QP_ROOT"/include/zmq.h
|
||||
make
|
||||
cp libf77zmq.a "\${QP_ROOT}"/lib
|
||||
cp libf77zmq.so "\${QP_ROOT}"/lib
|
||||
cp f77_zmq_free.h "\${QP_ROOT}"/include
|
||||
make && make check && make install
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = ocaml ]] ; then
|
||||
|
||||
download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
|
||||
|
||||
if [[ -n ${TRAVIS} ]] ; then
|
||||
# Special commands for Travis CI
|
||||
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
||||
rm --force ${QP_ROOT}/bin/opam
|
||||
if [[ -n ${NO_CACHE} ]] ; then
|
||||
rm -rf ${HOME}/.opam
|
||||
fi
|
||||
export OPAMROOT=${HOME}/.opam
|
||||
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
|
||||
${QP_ROOT}/bin
|
||||
|
||||
|
||||
|
||||
execute <<EOF
|
||||
source "${QP_ROOT}"/quantum_package.rc
|
||||
cd "${QP_ROOT}"/external/
|
||||
tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
|
||||
echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
|
||||
./ocaml-bundle/configure.sh "${QP_ROOT}"
|
||||
echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}"
|
||||
EOF
|
||||
|
||||
rm ${QP_ROOT}/external/opam_installer.sh
|
||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
#
|
||||
# opam switch create ocaml-base-compiler.4.11.1
|
||||
opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
|
||||
|
||||
eval $(opam env)
|
||||
opam install -y ${OCAML_PACKAGES} || exit 1
|
||||
|
||||
else
|
||||
# Conventional commands
|
||||
execute << EOF
|
||||
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
||||
"${QP_ROOT}"/external/opam_installer.sh --no-backup
|
||||
EOF
|
||||
execute << EOF
|
||||
rm --force ${QP_ROOT}/bin/opam
|
||||
export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
|
||||
echo ${QP_ROOT}/bin \
|
||||
| sh ${QP_ROOT}/external/opam_installer.sh
|
||||
EOF
|
||||
rm ${QP_ROOT}/external/opam_installer.sh
|
||||
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
# opam switch create ocaml-base-compiler.4.11.1 || exit 1
|
||||
|
||||
opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
|
||||
eval $(opam env)
|
||||
execute << EOF
|
||||
opam install -y \${OCAML_PACKAGES} || exit 1
|
||||
EOF
|
||||
fi
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = bse ]] ; then
|
||||
|
||||
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file bse.tar.gz
|
||||
tar --gunzip --extract --file qp2-dependencies/bse-v0.8.11.tar.gz
|
||||
pip install -e basis_set_exchange-*
|
||||
EOF
|
||||
|
||||
elif [[ ${PACKAGE} = zlib ]] ; then
|
||||
|
||||
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file zlib.tar.gz
|
||||
rm zlib.tar.gz && \
|
||||
tar --gunzip --extract --file qp2-dependencies/zlib-1.2.11.tar.gz
|
||||
cd zlib-*/
|
||||
./configure --prefix=${QP_ROOT} && \
|
||||
make && make install
|
||||
@ -372,33 +263,27 @@ EOF
|
||||
|
||||
elif [[ ${PACKAGE} = docopt ]] ; then
|
||||
|
||||
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file docopt.tar.gz
|
||||
tar --gunzip --extract --file qp2-dependencies/docopt-0.6.2.tar.gz
|
||||
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
|
||||
rm --recursive --force -- docopt-*/ docopt.tar.gz
|
||||
EOF
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = resultsFile ]] ; then
|
||||
|
||||
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar --gunzip --extract --file resultsFile.tar.gz
|
||||
tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
|
||||
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
|
||||
rm --recursive --force resultsFile-* resultsFile.tar.gz
|
||||
EOF
|
||||
|
||||
elif [[ ${PACKAGE} = bats ]] ; then
|
||||
|
||||
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
|
||||
execute << EOF
|
||||
cd "\${QP_ROOT}"/external
|
||||
tar -zxf bats.tar.gz
|
||||
tar -zxf qp2-dependencies/bats-v1.1.0.tar.gz
|
||||
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
|
||||
rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
|
||||
EOF
|
||||
|
||||
else
|
||||
@ -417,12 +302,6 @@ if [[ ${NINJA} = $(not_found) ]] ; then
|
||||
fail
|
||||
fi
|
||||
|
||||
IRPF90=$(find_exe irpf90)
|
||||
if [[ ${IRPF90} = $(not_found) ]] ; then
|
||||
error "IRPF90 (irpf90) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
ZEROMQ=$(find_lib -lzmq)
|
||||
if [[ ${ZEROMQ} = $(not_found) ]] ; then
|
||||
error "ZeroMQ (zeromq) is not installed."
|
||||
@ -441,24 +320,6 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
|
||||
fail
|
||||
fi
|
||||
|
||||
LIBCAP=$(find_lib -lcap)
|
||||
if [[ ${LIBCAP} = $(not_found) ]] ; then
|
||||
error "Libcap (libcap) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
BWRAP=$(find_exe bwrap)
|
||||
if [[ ${BWRAP} = $(not_found) ]] ; then
|
||||
error "Bubblewrap (bwrap) is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
OPAM=$(find_exe opam)
|
||||
if [[ ${OPAM} = $(not_found) ]] ; then
|
||||
error "OPAM (ocaml) package manager is not installed."
|
||||
fail
|
||||
fi
|
||||
|
||||
OCAML=$(find_exe ocaml)
|
||||
if [[ ${OCAML} = $(not_found) ]] ; then
|
||||
error "OCaml (ocaml) compiler is not installed."
|
||||
|
1
etc/cflags.rc
Normal file
1
etc/cflags.rc
Normal file
@ -0,0 +1 @@
|
||||
export CFLAGS="$CFLAGS --std=gnu99"
|
@ -4,8 +4,10 @@ if [[ -z $OPAMROOT ]]
|
||||
then
|
||||
|
||||
# Comment these lines if you have a system-wide OCaml installation
|
||||
export OPAMROOT=${QP_ROOT}/external/opam
|
||||
|
||||
export PATH="${QP_ROOT}/external/ocaml-bundle/bootstrap/bin:$PATH"
|
||||
if [[ -f "${QP_ROOT}/external/ocaml-bundle/bootstrap/bin/opam" ]] ; then
|
||||
eval $(opam env --root "${QP_ROOT}/external/ocaml-bundle/opam" --set-root)
|
||||
fi
|
||||
fi
|
||||
source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
|
||||
|
1
etc/openmp.rc
Normal file
1
etc/openmp.rc
Normal file
@ -0,0 +1 @@
|
||||
export OMP_NESTED=True
|
@ -34,9 +34,9 @@ export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROO
|
||||
|
||||
export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
|
||||
|
||||
|
||||
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
|
||||
|
||||
export PKG_CONFIG_PATH=$(qp_prepend_export "PKG_CONFIG_PATH" "${QP_ROOT}"/lib/pkgconfig)
|
||||
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
|
||||
export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)
|
||||
|
||||
|
46
external/Python/.gitignore
vendored
46
external/Python/.gitignore
vendored
@ -1,46 +0,0 @@
|
||||
# Byte-compiled / optimized / DLL files
|
||||
__pycache__/
|
||||
*.py[cod]
|
||||
|
||||
# C extensions
|
||||
*.so
|
||||
|
||||
# Distribution / packaging
|
||||
.Python
|
||||
env/
|
||||
build/
|
||||
develop-eggs/
|
||||
dist/
|
||||
downloads/
|
||||
eggs/
|
||||
|
||||
# PyInstaller
|
||||
# Usually these files are written by a python script from a template
|
||||
# before PyInstaller builds the exe, so as to inject date/other infos into it.
|
||||
*.manifest
|
||||
*.spec
|
||||
|
||||
# Installer logs
|
||||
pip-log.txt
|
||||
pip-delete-this-directory.txt
|
||||
|
||||
# Unit test / coverage reports
|
||||
htmlcov/
|
||||
.tox/
|
||||
.coverage
|
||||
.cache
|
||||
nosetests.xml
|
||||
coverage.xml
|
||||
|
||||
# Translations
|
||||
*.mo
|
||||
*.pot
|
||||
|
||||
# Django stuff:
|
||||
*.log
|
||||
|
||||
# Sphinx documentation
|
||||
docs/_build/
|
||||
|
||||
# PyBuilder
|
||||
target/
|
BIN
external/gmp-6.1.2.tar.bz2
vendored
BIN
external/gmp-6.1.2.tar.bz2
vendored
Binary file not shown.
1
external/qp2-dependencies
vendored
Submodule
1
external/qp2-dependencies
vendored
Submodule
@ -0,0 +1 @@
|
||||
Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92
|
@ -709,6 +709,11 @@ def save_subninja_file(path_module):
|
||||
" description = Cleaning module {0}".format(path_module.rel),
|
||||
""]
|
||||
|
||||
l_string += ["rule make_tidy",
|
||||
" command = module_handler.py tidy {0}".format(path_module.rel),
|
||||
" description = Cleaning module {0}".format(path_module.rel),
|
||||
""]
|
||||
|
||||
l_string += ["rule executables",
|
||||
" command = make -C {0} executables .gitignore qp_edit.native qp_run.native".format(join("$QP_ROOT","ocaml")),
|
||||
" description = Updating OCaml executables",
|
||||
@ -719,6 +724,7 @@ def save_subninja_file(path_module):
|
||||
"build local: make_local_binaries dummy_target", "",
|
||||
"build executables: executables local dummy_target", "",
|
||||
"default executables", "", "build clean: make_clean dummy_target",
|
||||
"", "build tidy: make_tidy dummy_target",
|
||||
""]
|
||||
|
||||
path_ninja_cur = join(path_module.abs, "build.ninja")
|
||||
@ -745,6 +751,10 @@ def create_build_ninja_global():
|
||||
" command = module_handler.py clean --all",
|
||||
" description = Cleaning all modules", ""]
|
||||
|
||||
l_string += ["rule make_tidy",
|
||||
" command = module_handler.py tidy --all",
|
||||
" description = Cleaning all modules", ""]
|
||||
|
||||
l_string += ["rule make_ocaml",
|
||||
" command = make -C {0}/ocaml".format("$QP_ROOT"),
|
||||
" pool = console",
|
||||
@ -759,6 +769,8 @@ def create_build_ninja_global():
|
||||
"default ocaml_target",
|
||||
"",
|
||||
"build clean: make_clean dummy_target",
|
||||
"",
|
||||
"build tidy: make_tidy dummy_target",
|
||||
"", ]
|
||||
|
||||
path_ninja_cur = join(QP_ROOT, "build.ninja")
|
||||
|
@ -6,12 +6,18 @@ Module utilitary
|
||||
Usage:
|
||||
module_handler.py print_descendant [<module_name>...]
|
||||
module_handler.py clean [ --all | <module_name>...]
|
||||
module_handler.py create_git_ignore [<module_name>...]
|
||||
module_handler.py tidy [ --all | <module_name>...]
|
||||
module_handler.py create_git_ignore [ --all | <module_name>...]
|
||||
|
||||
Options:
|
||||
print_descendant Print the genealogy of the needed modules
|
||||
clean Used for ninja clean
|
||||
tidy A light version of clean, where only the intermediate
|
||||
files are removed
|
||||
create_git_ignore deprecated
|
||||
NEED The path of NEED file.
|
||||
by default try to open the file in the current path
|
||||
|
||||
"""
|
||||
import os
|
||||
import sys
|
||||
@ -25,7 +31,7 @@ try:
|
||||
from docopt import docopt
|
||||
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
|
||||
except ImportError:
|
||||
print("source .quantum_package.rc")
|
||||
print("source quantum_package.rc")
|
||||
raise
|
||||
|
||||
|
||||
@ -209,7 +215,7 @@ if __name__ == '__main__':
|
||||
# Remove all produced ezfio_config files
|
||||
for filename in os.listdir( os.path.join(QP_EZFIO, "config") ):
|
||||
os.remove( os.path.join(QP_EZFIO, "config", filename) )
|
||||
|
||||
|
||||
|
||||
elif not arguments['<module_name>']:
|
||||
dir_ = os.getcwd()
|
||||
@ -230,11 +236,11 @@ if __name__ == '__main__':
|
||||
for module in l_module:
|
||||
print(" ".join(sorted(m.l_descendant_unique([module]))))
|
||||
|
||||
if arguments["clean"]:
|
||||
if arguments["clean"] or arguments["tidy"]:
|
||||
|
||||
l_dir = ['IRPF90_temp', 'IRPF90_man']
|
||||
l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile",
|
||||
"Makefile.depend", ".ninja_log", ".ninja_deps",
|
||||
"Makefile.depend", ".ninja_log", ".ninja_deps",
|
||||
"ezfio_interface.irp.f"]
|
||||
|
||||
for module in l_module:
|
||||
@ -242,25 +248,25 @@ if __name__ == '__main__':
|
||||
l_symlink = m.l_descendant_unique([module])
|
||||
l_exe = get_binaries(module_abs)
|
||||
|
||||
for f in l_dir:
|
||||
try:
|
||||
shutil.rmtree(os.path.join(module_abs, f))
|
||||
except:
|
||||
pass
|
||||
|
||||
for symlink in l_symlink:
|
||||
try:
|
||||
os.unlink(os.path.join(module_abs, symlink))
|
||||
except:
|
||||
pass
|
||||
|
||||
for f in l_file:
|
||||
try:
|
||||
os.remove(os.path.join(module_abs, f))
|
||||
except:
|
||||
pass
|
||||
|
||||
if arguments["clean"]:
|
||||
for f in l_dir:
|
||||
try:
|
||||
shutil.rmtree(os.path.join(module_abs, f))
|
||||
except:
|
||||
pass
|
||||
|
||||
for symlink in l_symlink:
|
||||
try:
|
||||
os.unlink(os.path.join(module_abs, symlink))
|
||||
except:
|
||||
pass
|
||||
|
||||
for f in l_file:
|
||||
try:
|
||||
os.remove(os.path.join(module_abs, f))
|
||||
except:
|
||||
pass
|
||||
|
||||
for f in l_exe:
|
||||
|
||||
try:
|
||||
@ -268,6 +274,4 @@ if __name__ == '__main__':
|
||||
except:
|
||||
pass
|
||||
|
||||
if arguments["create_git_ignore"]:
|
||||
pass
|
||||
|
||||
|
365
scripts/opam_installer_no_usr_bin.sh
Executable file
365
scripts/opam_installer_no_usr_bin.sh
Executable file
@ -0,0 +1,365 @@
|
||||
#!/bin/sh
|
||||
|
||||
set -ue
|
||||
|
||||
# (c) Copyright Fabrice Le Fessant INRIA/OCamlPro 2013
|
||||
# (c) Copyright Louis Gesbert OCamlPro 2014-2017
|
||||
|
||||
VERSION='2.0.7'
|
||||
DEV_VERSION='2.1.0~beta2'
|
||||
DEFAULT_BINDIR=/usr/local/bin
|
||||
|
||||
bin_sha512() {
|
||||
case "$OPAM_BIN" in
|
||||
opam-2.0.6-arm64-linux) echo "d2b3d92fd5fae7f053702b53ddbc7c224fcfbfc9b232247ba4e40cbf1cda28f160d8c14fde87aebeebfd2545e13265c0ee4a47e292f035767fb944b1b8ff5c90";;
|
||||
opam-2.0.6-armhf-linux) echo "a42a7ad8c1afdb20ac5746934306576e6364f5453b176ccd42a3e5a116a5db05c2758cec31800ffab11411290cf671f9eee3f299df48c7ceca8e4d7e33dfedc8";;
|
||||
opam-2.0.6-i686-linux) echo "6c0d965f89a2026ead3120e217d12b2df7426740d54bc94e2c46faaeff5893081e68aac162621bfa694ab597a18be28165f10cdda1217a4d73653789a9928b64";;
|
||||
opam-2.0.6-x86_64-linux) echo "2b9d4a99aa28a193c88c7c6f6265203bd3cfeef98929d6f5cfce4b52cd9ddbd7be7eddc1d3d9c440f81d65074dd7851b8d29cd397fb06d2cfccffb54d3cdcc6a";;
|
||||
opam-2.0.6-x86_64-macos) echo "cf02546b22ca91b1d97a3657b970b34d4acf4dc745696b7200ff185d25ebb5914ea8b6a94b503eb8c999634de6fdb944998a970105cd6a4c6df538c262b48b7f";;
|
||||
opam-2.0.6-x86_64-openbsd) echo "2f58b3d4902d4c3fb823d251a50e034f9101b0c5a3827725876bb3bcb6c013c4f54138054d82abba0a9e917675275e26f05b98630cf7116c465d2110756f1309";;
|
||||
|
||||
opam-2.0.7-arm64-linux) echo "0dd4d80496545f684af39dc5b4b28867bc19a74186577c38bd2a8934d871c2cbcdb9891bfd41c080b5f12d5a3c8801e203df8a76d55e1e22fe80d31447402e46";;
|
||||
opam-2.0.7-armhf-linux) echo "ea691bc9565acc1207dea3dfb89192b1865b5b5809efe804a329f39878640fb19771edcb05c5699f8e914e88e3155f31132b845c54b0095bedd3952d336bae0b";;
|
||||
opam-2.0.7-i686-linux) echo "5fa8fb9664d36ead5760e7e1c337f6ae7b0fd4be5089ddfb50ae74028deec30893b1f4dee040402bc3f15da197ba89a45c7d626ecf6e5be80d176f43526c4bad";;
|
||||
opam-2.0.7-x86_64-linux) echo "da75b0cb5ad50f95d31857a7d72f1836132a1fa1cdbfdedf684342b798e7107b4add4c74c05d5ce44881309fa1e57707538dbcda874e7f74b269b1bb204f3ae3";;
|
||||
opam-2.0.7-x86_64-macos) echo "de1194c8e97e53956e5e47502c28881bbf26d1beaac4f33a43a922b8ca7ce97725533cfaf65a33fc0e183eab5a95e9ecd2e20f72faeaec333dc3850b79b5fe8a";;
|
||||
opam-2.0.7-x86_64-openbsd) echo "b253809c4388847e1a33b5c4f1f5d72bef79a2f0c43b19ef65b40d0c10341aa0bee4a4b1f3a9ab70eb026e4cc220a63cfc56a18c035b6b0297c92f2bdb7f9a78";;
|
||||
|
||||
opam-2.1.0-alpha-arm64-linux) echo "1bf0acfa64aa01c3244e65eed60eef1caaa6de53aa8b32dd0d2446f91905a1e41591f53cd350e85b2b9f5edba9b137d723c32949115623e9753e77b707bb25b0";;
|
||||
opam-2.1.0-alpha-armhf-linux) echo "87c12a422bd14a0d10a94ddaaa46de23700e3b89810a0c06232eff8d96b37c2fd43dcb5a8da5a2004aa8040d1b93293209f1ff1aab865ffd150364e24c87c716";;
|
||||
opam-2.1.0-alpha-i686-linux) echo "b8369da6d4795a461ff1b49e687b027325d4e90bc8f19517e52a94ee3be167c4faaaf33bd0b3536be552d2add54865d0e33933acaa674f2e1a17249b022738af";;
|
||||
opam-2.1.0-alpha-x86_64-linux) echo "2e22747829fb0bada3a74a23f5e0ff2228520d647fc4fe08a1ce76f3cb357cc7240f7b45e422c5f4b8eafe832ae3a8973ecbd4814ae0e8ce1096bcff39482020";;
|
||||
opam-2.1.0-alpha-x86_64-macos) echo "c440e8ae1970fa7533e6e1b96ba3e3dd65b04432d41bc57ce4c768ed9b4229954546d59ec06f3d4ee49cbe00bb4bfd0b3f509d6d9a27de2db17725e097a61c86";;
|
||||
opam-2.1.0-alpha-x86_64-openbsd) echo "d87afe99fee541a1c6fae30b72653db7a5ea2abdec3fa3b2b480daddf3fcd8d4096e2a40458310755faec3722119f29ed981ffbfa65142e618f99b70572f892f";;
|
||||
|
||||
opam-2.1.0-alpha2-arm64-linux) echo "b67520bb2a6c59f800da100278d74e58f2bbf66924f94643023dc46b97b16f17a30de95e439c6f9b032bd555c062ddba325f3e5169cac186615b959a8c434788";;
|
||||
opam-2.1.0-alpha2-armhf-linux) echo "9a6312eb54d6c9c2036ca90f7816789c27c23f1b1d325cd69d27a910cdd8760b82f19c9e9b61b5b6214818f1f40f8b4d2ef081acb43f0dad68c976986a7c6a45";;
|
||||
opam-2.1.0-alpha2-i686-linux) echo "0dc07f236405777ad74d58fcc6cb6c3247e7dfc31408df4a199599077d5cb41ec86895f1d0c5eaa2a9c70842a2a998226674f986ba0044c82896c073ac90b209";;
|
||||
opam-2.1.0-alpha2-x86_64-linux) echo "21509e8abd8463f4e18a55398f690700772e25f0ddb9f3fd7644e2f9a9a89ebbf5c09efbeceafe4a0ab5015d0d03b2f29506be514aae813a2f3dac7dd01261f3";;
|
||||
opam-2.1.0-alpha2-x86_64-macos) echo "1c1bd26621eebb5bf3783dec80d5555aa5ff02dcbf43eb44398798e6162c1964bc1964e3980391ea115e5c068c1bb66960f8ebdd91bc4f0bac844f3a61433f1e";;
|
||||
opam-2.1.0-alpha2-x86_64-openbsd) echo "941f3e306bc36e8e44e4245ca5e635b04e0a54f33439d55d41875ced47384cad8c222b649027d3c4eacc3c2c569cf5006c872763b19c490d9b289c9cfe4f491a";;
|
||||
|
||||
opam-2.1.0-alpha3-arm64-linux) echo "ad906bb2ab764a92fabdf0b906310c5034bf5daf0ebfb2529e9b87661ddbf8fd14f51dee5ce75b4fd4bb5789e29c7be71063f1ebcc92e92333be12aa62efdff9";;
|
||||
opam-2.1.0-alpha3-armhf-linux) echo "2a7022c1f5dbc855a0d067f29677b13253dccbc9792b8170fa72a743802bbcd6e41ce7512c4845091af0f73b8ba7573038ec53ea9aaf74be04367ac1767e7220";;
|
||||
opam-2.1.0-alpha3-i686-linux) echo "6f2fce0c45ae700e7a1b32d0a24988645c9aed3afc45998c8fbe70e97a65e3ba5d824069914a892bb3f9b1336383cfd492c28678ff16db5cada863da924b07d8";;
|
||||
opam-2.1.0-alpha3-x86_64-linux) echo "1d219dbf670e1550bf71c28e586d14f1d8af2605f0e13bea2f11ad52a7f176bd9a89637e44a91a024f0088db1b2aba8dc3207bc81fa930580e54f4031255c178";;
|
||||
opam-2.1.0-alpha3-x86_64-macos) echo "93edb6c1151f8f5bd017f230ffd9277f6ad943e3f5032ea000c37f012738fb3ab4b4add172e1f624c37e6564963fef0716b876b0113c8e43f5943d77bbbc173c";;
|
||||
opam-2.1.0-alpha3-x86_64-openbsd) echo "0e3b3761e877c57f5b333aacb70c86bf60f50eecdca6e9e1a552e3d666cea034d8873f3a87e585a5970b1aef7e540adb18c71e0e8fd8794843dd5d1d421a87ec";;
|
||||
|
||||
opam-2.1.0-beta-arm64-linux) echo "954670c74ea8244b440756e4f7755bd2b5548ab67428ce577c4c507fc33c8d00eb73c4d7b59ccb0ef800f4465b5c704573c63486b78a23e9568f3751bf9aef78";;
|
||||
opam-2.1.0-beta-armhf-linux) echo "cc666f2c6b1ac07d1bc8a035c6b3a9455794b51a827c54bb92786ae1a75c6c55839d3f48b378508f42a66ac887fdc68f7628a67e2826813cb6df048c906755ca";;
|
||||
opam-2.1.0-beta-i686-linux) echo "66ac48b298741f753ca868be362851ccd9bf84fd8772d18f3307e99cf72c8c68ac9fa17bf2d610d7f3b5dc6209eb8371bf0e10b363e963fc6c31d70e5938017f";;
|
||||
opam-2.1.0-beta-x86_64-linux) echo "e316f1b5f1c668affba6c2819f692c28776e131a17fb64b2c0e23f8a3b7d456575a8109fcdcb9babfad13bc33c17fa619cbb4a48ca6198765f86296b7e611f24";;
|
||||
opam-2.1.0-beta-x86_64-macos) echo "acb29b7c64df314c6629e14f6d8f079504d39b7fd3104867fd22df3395ccfea9f1014a3a87dff9c12bf03ca451e9ee2918b9d9d8f17ce1a6d7de0c0649452fa9";;
|
||||
opam-2.1.0-beta-x86_64-openbsd) echo "ff9fa1ee0ae7e54b4e18999cf5ea9b899c0b4039b744a950e96221e3e86c21eaa50904bdbc836ff8103f7713506d0de3d32ec77b169561e0cd694bfeea812cae";;
|
||||
|
||||
opam-2.1.0-beta2-arm64-linux) echo "a58ba3ebb4431d3cabfe96b806c9897205153e8a546ebe74f0229982758d140b4fcbcea421db70589b1eb3080dc86534522a3cba0330ce82e0898a60048d51ba";;
|
||||
opam-2.1.0-beta2-armhf-linux) echo "fc4e6b753ce6368f75a0d3005f4b21ce9606599d21607a67015db55a38b6ef473b4205f5b128c5808189feed8ae58f93bd79348988be7c5007ae1b39307a5cd0";;
|
||||
opam-2.1.0-beta2-i686-linux) echo "a376a6e0e1e2b08ea4d0a5c1c38487e67984bef2e89f978536dd08283f945f74dd31ee287bc68d91690603ba0fa657e91ff0d30bea217743f79ed99d2390eba5";;
|
||||
opam-2.1.0-beta2-x86_64-linux) echo "12c5e2b0087ed389fa12fdb0e1f6f7dc0b3df3f95c59e8bc576279b7780921d47bbc4ebcba6caddde30f4fb1cc9e4a873cc8a6aef80fcc48a878aba69be7af44";;
|
||||
opam-2.1.0-beta2-x86_64-macos) echo "4acc12672a2e3ad7e78540634edcae2e7e84860057b86a56b1cdf7eacf8d97957aaa864f571d6fb8f61ee8280f8a4ed73df7881d91a22c9d8c2d73e8a558f61d";;
|
||||
opam-2.1.0-beta2-x86_64-openbsd) echo "84d7d409220c72e3ed7e6acdd7cce3b5a208f2966d232648a57a48641ab8ce4fa58e94e40b7176201455d82260e6c501a6ba4a30b1426a552f8d09cfd027ddde";;
|
||||
|
||||
*) echo "no sha";;
|
||||
esac
|
||||
}
|
||||
|
||||
usage() {
|
||||
echo "opam binary installer v.$VERSION"
|
||||
echo "Downloads and installs a pre-compiled binary of opam $VERSION to the system."
|
||||
echo "This can also be used to switch between opam versions"
|
||||
echo
|
||||
echo "Options:"
|
||||
echo " --dev Install the latest alpha or beta instead: $DEV_VERSION"
|
||||
echo " --no-backup Don't attempt to backup the current opam root"
|
||||
echo " --backup Force the backup the current opam root (even if it"
|
||||
echo " is from the 2.0 branch already)"
|
||||
echo " --fresh Create the opam $VERSION root from scratch"
|
||||
echo " --restore VERSION Restore a backed up opam binary and root"
|
||||
echo
|
||||
echo "The default is to backup if the current version of opam is 1.*, or when"
|
||||
echo "using '--fresh' or '--dev'"
|
||||
}
|
||||
|
||||
RESTORE=
|
||||
NOBACKUP=
|
||||
FRESH=
|
||||
DOWNLOAD_ONLY=
|
||||
|
||||
while [ $# -gt 0 ]; do
|
||||
case "$1" in
|
||||
--dev)
|
||||
VERSION=$DEV_VERSION
|
||||
if [ -z "$NOBACKUP" ]; then NOBACKUP=0; fi;;
|
||||
--restore)
|
||||
if [ $# -lt 2 ]; then echo "Option $1 requires an argument"; exit 2; fi
|
||||
shift;
|
||||
RESTORE=$1;;
|
||||
--no-backup)
|
||||
NOBACKUP=1;;
|
||||
--backup)
|
||||
NOBACKUP=0;;
|
||||
--fresh)
|
||||
FRESH=1;;
|
||||
--download-only)
|
||||
DOWNLOAD_ONLY=1;;
|
||||
--help|-h)
|
||||
usage; exit 0;;
|
||||
*)
|
||||
usage; exit 2;;
|
||||
esac
|
||||
shift
|
||||
done
|
||||
|
||||
|
||||
TMP=${TMPDIR:-/tmp}
|
||||
|
||||
ARCH=$(uname -m || echo unknown)
|
||||
case "$ARCH" in
|
||||
x86|i?86) ARCH="i686";;
|
||||
x86_64|amd64) ARCH="x86_64";;
|
||||
ppc|powerpc|ppcle) ARCH="ppc";;
|
||||
aarch64_be|aarch64|armv8b|armv8l) ARCH="arm64";;
|
||||
armv5*|armv6*|earmv6*|armv7*|earmv7*) ARCH="armhf";;
|
||||
*) ARCH=$(echo "$ARCH" | awk '{print tolower($0)}')
|
||||
esac
|
||||
|
||||
OS=$( (uname -s || echo unknown) | awk '{print tolower($0)}')
|
||||
|
||||
if [ "$OS" = "darwin" ] ; then
|
||||
OS=macos
|
||||
fi
|
||||
|
||||
TAG=$(echo "$VERSION" | tr '~' '-')
|
||||
|
||||
OPAM_BIN_URL_BASE='https://github.com/ocaml/opam/releases/download/'
|
||||
OPAM_BIN="opam-${TAG}-${ARCH}-${OS}"
|
||||
OPAM_BIN_URL="${OPAM_BIN_URL_BASE}${TAG}/${OPAM_BIN}"
|
||||
|
||||
download() {
|
||||
if command -v wget >/dev/null; then wget -q -O "$@"
|
||||
else curl -s -L -o "$@"
|
||||
fi
|
||||
}
|
||||
|
||||
check_sha512() {
|
||||
OPAM_BIN_LOC="$1"
|
||||
if command -v openssl > /dev/null; then
|
||||
sha512_devnull="cf83e1357eefb8bdf1542850d66d8007d620e4050b5715dc83f4a921d36ce9ce47d0d13c5d85f2b0ff8318d2877eec2f63b931bd47417a81a538327af927da3e"
|
||||
sha512_check=`openssl sha512 2>&1 < /dev/null | cut -f 2 -d ' '`
|
||||
if [ "x$sha512_devnull" = "x$sha512_check" ]; then
|
||||
sha512=`openssl sha512 "$OPAM_BIN_LOC" 2> /dev/null | cut -f 2 -d ' '`
|
||||
check=`bin_sha512`
|
||||
test "x$sha512" = "x$check"
|
||||
else
|
||||
echo "openssl 512 option not handled, binary integrity check can't be performed."
|
||||
return 0
|
||||
fi
|
||||
else
|
||||
echo "openssl not found, binary integrity check can't be performed."
|
||||
return 0
|
||||
fi
|
||||
}
|
||||
|
||||
download_and_check() {
|
||||
OPAM_BIN_LOC="$1"
|
||||
echo "## Downloading opam $VERSION for $OS on $ARCH..."
|
||||
|
||||
if ! download "$OPAM_BIN_LOC" "$OPAM_BIN_URL"; then
|
||||
echo "There may not yet be a binary release for your architecture or OS, sorry."
|
||||
echo "See https://github.com/ocaml/opam/releases/tag/$TAG for pre-compiled binaries,"
|
||||
echo "or run 'make cold' from https://github.com/ocaml/opam/archive/$TAG.tar.gz"
|
||||
echo "to build from scratch"
|
||||
exit 10
|
||||
else
|
||||
if check_sha512 "$OPAM_BIN_LOC"; then
|
||||
echo "## Downloaded."
|
||||
else
|
||||
echo "Checksum mismatch, a problem occurred during download."
|
||||
exit 10
|
||||
fi
|
||||
fi
|
||||
}
|
||||
|
||||
DOWNLOAD_ONLY=${DOWNLOAD_ONLY:-0}
|
||||
|
||||
if [ $DOWNLOAD_ONLY -eq 1 ]; then
|
||||
OPAM_BIN_LOC="$PWD/$OPAM_BIN"
|
||||
if [ -e "$OPAM_BIN_LOC" ]; then
|
||||
echo "Found opam binary in $OPAM_BIN_LOC ..."
|
||||
if check_sha512 "$OPAM_BIN_LOC" ; then
|
||||
echo "... with matching sha512"
|
||||
exit 0;
|
||||
else
|
||||
echo "... with mismatching sha512, download the good one."
|
||||
fi
|
||||
fi
|
||||
download_and_check "$OPAM_BIN_LOC"
|
||||
exit 0;
|
||||
fi
|
||||
|
||||
EXISTING_OPAM=$(command -v opam || echo)
|
||||
EXISTING_OPAMV=
|
||||
if [ -n "$EXISTING_OPAM" ]; then
|
||||
EXISTING_OPAMV=$("$EXISTING_OPAM" --version || echo "unknown")
|
||||
fi
|
||||
|
||||
FRESH=${FRESH:-0}
|
||||
|
||||
OPAMROOT=${OPAMROOT:-$HOME/.opam}
|
||||
|
||||
if [ ! -d "$OPAMROOT" ]; then FRESH=1; fi
|
||||
|
||||
if [ -z "$NOBACKUP" ] && [ ! "$FRESH" = 1 ] && [ -z "$RESTORE" ]; then
|
||||
case "$EXISTING_OPAMV" in
|
||||
2.*) NOBACKUP=1;;
|
||||
*) NOBACKUP=0;;
|
||||
esac
|
||||
fi
|
||||
|
||||
xsudo() {
|
||||
local CMD=$1; shift
|
||||
local DST
|
||||
for DST in "$@"; do : ; done
|
||||
|
||||
local DSTDIR=$(dirname "$DST")
|
||||
if [ ! -w "$DSTDIR" ]; then
|
||||
echo "Write access to $DSTDIR required, using 'sudo'."
|
||||
echo "Command: $CMD $@"
|
||||
if [ "$CMD" = "install" ]; then
|
||||
sudo "$CMD" -g 0 -o root "$@"
|
||||
else
|
||||
sudo "$CMD" "$@"
|
||||
fi
|
||||
else
|
||||
"$CMD" "$@"
|
||||
fi
|
||||
}
|
||||
|
||||
if [ -n "$RESTORE" ]; then
|
||||
OPAM=$(command -v opam)
|
||||
OPAMV=$("$OPAM" --version)
|
||||
OPAM_BAK="$OPAM.$RESTORE"
|
||||
OPAMROOT_BAK="$OPAMROOT.$RESTORE"
|
||||
if [ ! -e "$OPAM_BAK" ] || [ ! -d "$OPAMROOT_BAK" ]; then
|
||||
echo "No backup of opam $RESTORE was found"
|
||||
exit 1
|
||||
fi
|
||||
if [ "$NOBACKUP" = 1 ]; then
|
||||
printf "## This will clear $OPAM and $OPAMROOT. Continue ? [Y/n] "
|
||||
read R
|
||||
case "$R" in
|
||||
""|"y"|"Y"|"yes")
|
||||
xsudo rm -f "$OPAM"
|
||||
rm -rf "$OPAMROOT";;
|
||||
*) exit 1
|
||||
esac
|
||||
else
|
||||
xsudo mv "$OPAM" "$OPAM.$OPAMV"
|
||||
mv "$OPAMROOT" "$OPAMROOT.$OPAMV"
|
||||
fi
|
||||
xsudo mv "$OPAM_BAK" "$OPAM"
|
||||
mv "$OPAMROOT_BAK" "$OPAMROOT"
|
||||
printf "## Opam $RESTORE and its root were restored."
|
||||
if [ "$NOBACKUP" = 1 ]; then echo
|
||||
else echo " Opam $OPAMV was backed up."
|
||||
fi
|
||||
exit 0
|
||||
fi
|
||||
|
||||
#if [ -e "$TMP/$OPAM_BIN" ] && ! check_sha512 "$TMP/$OPAM_BIN" || [ ! -e "$TMP/$OPAM_BIN" ]; then
|
||||
download_and_check "$TMP/$OPAM_BIN"
|
||||
#else
|
||||
# echo "## Using already downloaded \"$TMP/$OPAM_BIN\""
|
||||
#fi
|
||||
|
||||
if [ -n "$EXISTING_OPAM" ]; then
|
||||
DEFAULT_BINDIR=$(dirname "$EXISTING_OPAM")
|
||||
fi
|
||||
|
||||
while true; do
|
||||
printf "## Where should it be installed ? [$DEFAULT_BINDIR] "
|
||||
read BINDIR
|
||||
if [ -z "$BINDIR" ]; then BINDIR="$DEFAULT_BINDIR"; fi
|
||||
|
||||
if [ -d "$BINDIR" ]; then break
|
||||
else
|
||||
printf "## $BINDIR does not exist. Create ? [Y/n] "
|
||||
read R
|
||||
case "$R" in
|
||||
""|"y"|"Y"|"yes")
|
||||
xsudo mkdir -p $BINDIR
|
||||
break;;
|
||||
esac
|
||||
fi
|
||||
done
|
||||
|
||||
#if [ -e "$EXISTING_OPAM" ]; then
|
||||
# if [ "$NOBACKUP" = 1 ]; then
|
||||
# xsudo rm -f "$EXISTING_OPAM"
|
||||
# else
|
||||
# xsudo mv "$EXISTING_OPAM" "$EXISTING_OPAM.$EXISTING_OPAMV"
|
||||
# echo "## $EXISTING_OPAM backed up as $(basename $EXISTING_OPAM).$EXISTING_OPAMV"
|
||||
# fi
|
||||
#fi
|
||||
|
||||
if [ -d "$OPAMROOT" ]; then
|
||||
if [ "$FRESH" = 1 ]; then
|
||||
if [ "$NOBACKUP" = 1 ]; then
|
||||
printf "## This will clear $OPAMROOT. Continue ? [Y/n] "
|
||||
read R
|
||||
case "$R" in
|
||||
""|"y"|"Y"|"yes")
|
||||
rm -rf "$OPAMROOT";;
|
||||
*) exit 1
|
||||
esac
|
||||
else
|
||||
mv "$OPAMROOT" "$OPAMROOT.$EXISTING_OPAMV"
|
||||
echo "## $OPAMROOT backed up as $(basename $OPAMROOT).$EXISTING_OPAMV"
|
||||
fi
|
||||
echo "## opam $VERSION installed. Please run 'opam init' to get started"
|
||||
elif [ ! "$NOBACKUP" = 1 ]; then
|
||||
echo "## Backing up $OPAMROOT to $(basename $OPAMROOT).$EXISTING_OPAMV (this may take a while)"
|
||||
if [ -e "$OPAMROOT.$EXISTING_OPAMV" ]; then
|
||||
echo "ERROR: there is already a backup at $OPAMROOT.$EXISTING_OPAMV"
|
||||
echo "Please move it away or run with --no-backup"
|
||||
fi
|
||||
FREE=$(df -k "$OPAMROOT" | awk 'NR>1 {print $4}')
|
||||
NEEDED=$(du -sk "$OPAMROOT" | awk '{print $1}')
|
||||
if ! [ $NEEDED -lt $FREE ]; then
|
||||
echo "Error: not enough free space to backup. You can retry with --no-backup,"
|
||||
echo "--fresh, or remove '$OPAMROOT'"
|
||||
exit 1
|
||||
fi
|
||||
cp -a "$OPAMROOT" "$OPAMROOT.$EXISTING_OPAMV"
|
||||
echo "## $OPAMROOT backed up as $(basename $OPAMROOT).$EXISTING_OPAMV"
|
||||
fi
|
||||
rm -f "$OPAMROOT"/repo/*/*.tar.gz*
|
||||
fi
|
||||
|
||||
xsudo install -m 755 "$TMP/$OPAM_BIN" "$BINDIR/opam"
|
||||
echo "## opam $VERSION installed to $BINDIR"
|
||||
|
||||
if [ ! "$FRESH" = 1 ]; then
|
||||
echo "## Converting the opam root format & updating"
|
||||
"$BINDIR/opam" init --reinit -ni
|
||||
fi
|
||||
|
||||
WHICH=$(command -v opam || echo notfound)
|
||||
|
||||
case "$WHICH" in
|
||||
"$BINDIR/opam") ;;
|
||||
notfound) echo "## Remember to add $BINDIR to your PATH";;
|
||||
*)
|
||||
echo "## WARNING: 'opam' command found in PATH does not match the installed one:"
|
||||
echo " - Installed: '$BINDIR/opam'"
|
||||
echo " - Found: '$WHICH'"
|
||||
echo "Make sure to remove the second or fix your PATH to use the new opam"
|
||||
echo
|
||||
esac
|
||||
|
||||
if [ ! "$NOBACKUP" = 1 ]; then
|
||||
echo "## Run this script again with '--restore $EXISTING_OPAMV' to revert."
|
||||
fi
|
||||
|
||||
rm -f $TMP/$OPAM_BIN
|
@ -21,6 +21,21 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Index of the shell to which the AO corresponds
|
||||
END_DOC
|
||||
integer :: i, j, k, n
|
||||
k=1
|
||||
do i=1,shell_num
|
||||
ao_first_of_shell(i) = k
|
||||
n = shell_ang_mom(i)+1
|
||||
k = k+(n*(n+1))/2
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]
|
||||
|
@ -54,6 +54,13 @@
|
||||
call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
|
||||
c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
|
||||
ao_overlap(i,j) += c * overlap
|
||||
if(isnan(ao_overlap(i,j)))then
|
||||
print*,'i,j',i,j
|
||||
print*,'l,n',l,n
|
||||
print*,'c,overlap',c,overlap
|
||||
print*,overlap_x,overlap_y,overlap_z
|
||||
stop
|
||||
endif
|
||||
ao_overlap_x(i,j) += c * overlap_x
|
||||
ao_overlap_y(i,j) += c * overlap_y
|
||||
ao_overlap_z(i,j) += c * overlap_z
|
||||
|
@ -28,6 +28,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals, (ao_num,ao_num)]
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
use omp_lib
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Local pseudo-potential
|
||||
@ -37,26 +38,57 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
integer :: num_A,num_B
|
||||
double precision :: A_center(3),B_center(3),C_center(3)
|
||||
integer :: power_A(3),power_B(3)
|
||||
integer :: i,j,k,l,n_pt_in,m
|
||||
integer :: i,j,k,l,m
|
||||
double precision :: Vloc, Vpseudo
|
||||
|
||||
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
|
||||
double precision :: wall_1, wall_2, wall_0
|
||||
integer :: thread_num
|
||||
integer :: omp_get_thread_num
|
||||
double precision :: c
|
||||
double precision :: Z
|
||||
|
||||
PROVIDE ao_coef_normalized_ordered_transp
|
||||
PROVIDE pseudo_v_k_transp pseudo_n_k_transp pseudo_klocmax pseudo_dz_k_transp
|
||||
|
||||
ao_pseudo_integrals_local = 0.d0
|
||||
|
||||
print*, 'Providing the nuclear electron pseudo integrals (local)'
|
||||
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
! Dummy iteration for OpenMP
|
||||
j=1
|
||||
i=1
|
||||
l=1
|
||||
m=1
|
||||
num_A = ao_nucl(j)
|
||||
power_A(1:3)= ao_power(j,1:3)
|
||||
A_center(1:3) = nucl_coord(num_A,1:3)
|
||||
num_B = ao_nucl(i)
|
||||
power_B(1:3)= ao_power(i,1:3)
|
||||
B_center(1:3) = nucl_coord(num_B,1:3)
|
||||
alpha = ao_expo_ordered_transp(l,j)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
c = 0.d0
|
||||
do k = 1, nucl_num
|
||||
Z = nucl_charge(k)
|
||||
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
||||
c = c + Vloc(pseudo_klocmax, &
|
||||
pseudo_v_k_transp (1,k), &
|
||||
pseudo_n_k_transp (1,k), &
|
||||
pseudo_dz_k_transp(1,k), &
|
||||
A_center,power_A,alpha,B_center,power_B,beta,C_center)
|
||||
|
||||
enddo
|
||||
|
||||
|
||||
ao_pseudo_integrals_local = 0.d0
|
||||
call wall_time(wall_1)
|
||||
|
||||
thread_num = 0
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
|
||||
!$OMP num_A,num_B,Z,c,n_pt_in, &
|
||||
!$OMP num_A,num_B,Z,c, &
|
||||
!$OMP wall_0,wall_2,thread_num) &
|
||||
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
|
||||
!$OMP ao_pseudo_integrals_local,nucl_num,nucl_charge, &
|
||||
@ -66,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
!$ thread_num = omp_get_thread_num()
|
||||
|
||||
wall_0 = wall_1
|
||||
!$OMP DO SCHEDULE (guided)
|
||||
!$OMP DO
|
||||
|
||||
do j = 1, ao_num
|
||||
|
||||
@ -85,7 +117,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
|
||||
do m=1,ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
double precision :: c
|
||||
c = 0.d0
|
||||
|
||||
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
|
||||
@ -93,7 +124,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
cycle
|
||||
endif
|
||||
do k = 1, nucl_num
|
||||
double precision :: Z
|
||||
Z = nucl_charge(k)
|
||||
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
@ -128,6 +158,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_non_local, (ao_num,ao_num)]
|
||||
use omp_lib
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Non-local pseudo-potential
|
||||
@ -137,25 +168,27 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
integer :: num_A,num_B
|
||||
double precision :: A_center(3),B_center(3),C_center(3)
|
||||
integer :: power_A(3),power_B(3)
|
||||
integer :: i,j,k,l,n_pt_in,m
|
||||
integer :: i,j,k,l,m
|
||||
double precision :: Vloc, Vpseudo
|
||||
integer :: omp_get_thread_num
|
||||
|
||||
double precision :: cpu_1, cpu_2, wall_1, wall_2, wall_0
|
||||
double precision :: wall_1, wall_2, wall_0
|
||||
integer :: thread_num
|
||||
double precision :: c
|
||||
double precision :: Z
|
||||
|
||||
PROVIDE ao_coef_normalized_ordered_transp
|
||||
PROVIDE pseudo_lmax pseudo_kmax pseudo_v_kl_transp pseudo_n_kl_transp pseudo_dz_kl_transp
|
||||
ao_pseudo_integrals_non_local = 0.d0
|
||||
|
||||
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
|
||||
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
thread_num = 0
|
||||
|
||||
!$OMP PARALLEL &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
|
||||
!$OMP num_A,num_B,Z,c,n_pt_in, &
|
||||
!$OMP num_A,num_B,Z,c, &
|
||||
!$OMP wall_0,wall_2,thread_num) &
|
||||
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
|
||||
!$OMP ao_pseudo_integrals_non_local,nucl_num,nucl_charge,&
|
||||
@ -184,7 +217,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
|
||||
do m=1,ao_prim_num(i)
|
||||
beta = ao_expo_ordered_transp(m,i)
|
||||
double precision :: c
|
||||
c = 0.d0
|
||||
|
||||
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
|
||||
@ -193,7 +225,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
||||
endif
|
||||
|
||||
do k = 1, nucl_num
|
||||
double precision :: Z
|
||||
Z = nucl_charge(k)
|
||||
|
||||
C_center(1:3) = nucl_coord(k,1:3)
|
||||
|
@ -666,7 +666,7 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
|
||||
ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
|
||||
bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2)
|
||||
arg=g_a*ac**2+g_b*bc**2
|
||||
if(arg.gt.-dlog(10.d-20))then
|
||||
if(arg.gt.-dlog(1.d-20))then
|
||||
Vloc=0.d0
|
||||
return
|
||||
endif
|
||||
@ -1839,7 +1839,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
m_1 = m+m+1
|
||||
nlm = n+m+l
|
||||
pi=dacos(-1.d0)
|
||||
a_over_b_square = (a/b)**2
|
||||
a_over_b_square = (a*a)/(b*b)
|
||||
|
||||
! First term of the sequence
|
||||
|
||||
@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
qk = dble(q)
|
||||
two_qkmp1 = 2.d0*(qk+mk)+1.d0
|
||||
do k=0,q-1
|
||||
! possible FPE here. To be checked
|
||||
if (s_q_k < 1.d-32) then
|
||||
s_q_k = 0.d0
|
||||
exit
|
||||
endif
|
||||
s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
|
||||
! if (s_q_k < 1.d-32) then
|
||||
! s_q_k = 0.d0
|
||||
! exit
|
||||
! endif
|
||||
sum=sum+s_q_k
|
||||
two_qkmp1 = two_qkmp1-2.d0
|
||||
qk = qk-1.d0
|
||||
enddo
|
||||
inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1))
|
||||
! do k=0,q
|
||||
! sum=sum+s_q_k
|
||||
! s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
|
||||
! enddo
|
||||
|
||||
int=int+sum
|
||||
|
||||
@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
||||
else
|
||||
|
||||
!Compute the s_q+1_0
|
||||
! s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
|
||||
s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
|
||||
|
||||
if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)
|
||||
|
@ -327,6 +327,8 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gets one AO bi-electronic integral from the AO map
|
||||
!
|
||||
! i,j,k,l in physicist notation <ij|kl>
|
||||
END_DOC
|
||||
integer, intent(in) :: i,j,k,l
|
||||
integer(key_kind) :: idx
|
||||
|
@ -39,7 +39,7 @@ interface: ezfio, provider
|
||||
|
||||
[shell_prim_index]
|
||||
type: integer
|
||||
doc: Max number of primitives in a shell
|
||||
doc: Index of the first primitive of the shell
|
||||
size: (basis.shell_num)
|
||||
interface: ezfio, provider
|
||||
|
||||
|
@ -7,22 +7,10 @@ program basis_correction
|
||||
touch read_wf
|
||||
no_core_density = .True.
|
||||
touch no_core_density
|
||||
provide ao_two_e_integrals_in_map
|
||||
if(io_mo_two_e_integrals .ne. "Read")then
|
||||
provide ao_two_e_integrals_in_map
|
||||
endif
|
||||
provide mo_two_e_integrals_in_map
|
||||
call print_basis_correction
|
||||
! call print_e_b
|
||||
end
|
||||
|
||||
subroutine print_e_b
|
||||
implicit none
|
||||
print *, 'Hello world'
|
||||
print*,'ecmd_lda_mu_of_r = ',ecmd_lda_mu_of_r
|
||||
print*,'ecmd_pbe_ueg_mu_of_r = ',ecmd_pbe_ueg_mu_of_r
|
||||
print*,'ecmd_pbe_ueg_eff_xi_mu_of_r = ',ecmd_pbe_ueg_eff_xi_mu_of_r
|
||||
print*,''
|
||||
print*,'psi_energy + E^B_LDA = ',psi_energy + ecmd_lda_mu_of_r
|
||||
print*,'psi_energy + E^B_PBE_UEG = ',psi_energy + ecmd_pbe_ueg_mu_of_r
|
||||
print*,'psi_energy + E^B_PBE_UEG_Xi = ',psi_energy + ecmd_pbe_ueg_eff_xi_mu_of_r
|
||||
print*,''
|
||||
print*,'mu_average_prov = ',mu_average_prov
|
||||
end
|
||||
|
@ -38,7 +38,7 @@ subroutine print_basis_correction
|
||||
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
|
||||
enddo
|
||||
|
||||
else if(mu_of_r_potential.EQ."cas_ful")then
|
||||
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
|
||||
print*, ''
|
||||
print*,'Using a CAS-like two-body density to define mu(r)'
|
||||
print*,'This assumes that the CAS is a qualitative representation of the wave function '
|
||||
|
28
src/basis_correction/print_su_pbe_ot.irp.f
Normal file
28
src/basis_correction/print_su_pbe_ot.irp.f
Normal file
@ -0,0 +1,28 @@
|
||||
program basis_corr_su_pbe_ot
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
no_core_density = .True.
|
||||
touch no_core_density
|
||||
if(io_mo_two_e_integrals .ne. "Read")then
|
||||
provide ao_two_e_integrals_in_map
|
||||
endif
|
||||
provide mo_two_e_integrals_in_map
|
||||
call print_su_pbe_ot
|
||||
|
||||
end
|
||||
|
||||
subroutine print_su_pbe_ot
|
||||
implicit none
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
|
||||
enddo
|
||||
do istate = 1, N_states
|
||||
write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
|
||||
enddo
|
||||
|
||||
end
|
@ -33,3 +33,34 @@ doc: Number of angular grid points given from input. Warning, this number cannot
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1202
|
||||
|
||||
|
||||
[extra_grid_type_sgn]
|
||||
type: integer
|
||||
doc: Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 0
|
||||
|
||||
[thresh_extra_grid]
|
||||
type: double precision
|
||||
doc: threshold on the weight of a given extra_grid point
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1.e-20
|
||||
|
||||
[my_extra_grid_becke]
|
||||
type: logical
|
||||
doc: if True, the number of angular and radial extra_grid points are read from EZFIO
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[my_n_pt_r_extra_grid]
|
||||
type: integer
|
||||
doc: Number of radial extra_grid points given from input
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 300
|
||||
|
||||
[my_n_pt_a_extra_grid]
|
||||
type: integer
|
||||
doc: Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1202
|
||||
|
||||
|
104
src/becke_numerical_grid/angular_extra_grid.irp.f
Normal file
104
src/becke_numerical_grid/angular_extra_grid.irp.f
Normal file
@ -0,0 +1,104 @@
|
||||
|
||||
BEGIN_PROVIDER [double precision, angular_quadrature_points_extra, (n_points_extra_integration_angular,3) ]
|
||||
&BEGIN_PROVIDER [double precision, weights_angular_points_extra, (n_points_extra_integration_angular)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! weights and grid points_extra for the integration on the angular variables on
|
||||
! the unit sphere centered on (0,0,0)
|
||||
! According to the LEBEDEV scheme
|
||||
END_DOC
|
||||
|
||||
include 'constants.include.F'
|
||||
integer :: i
|
||||
double precision :: accu
|
||||
double precision :: degre_rad
|
||||
double precision :: x(n_points_extra_integration_angular)
|
||||
double precision :: y(n_points_extra_integration_angular)
|
||||
double precision :: z(n_points_extra_integration_angular)
|
||||
double precision :: w(n_points_extra_integration_angular)
|
||||
|
||||
degre_rad = pi/180.d0
|
||||
accu = 0.d0
|
||||
|
||||
select case (n_points_extra_integration_angular)
|
||||
|
||||
|
||||
case (0006)
|
||||
call LD0006(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0014)
|
||||
call LD0014(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0026)
|
||||
call LD0026(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0038)
|
||||
call LD0038(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0050)
|
||||
call LD0050(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0074)
|
||||
call LD0074(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0086)
|
||||
call LD0086(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0110)
|
||||
call LD0110(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0146)
|
||||
call LD0146(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0170)
|
||||
call LD0170(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0194)
|
||||
call LD0194(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0230)
|
||||
call LD0230(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0266)
|
||||
call LD0266(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0302)
|
||||
call LD0302(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0350)
|
||||
call LD0350(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0434)
|
||||
call LD0434(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0590)
|
||||
call LD0590(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0770)
|
||||
call LD0770(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (0974)
|
||||
call LD0974(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (1202)
|
||||
call LD1202(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (1454)
|
||||
call LD1454(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (1730)
|
||||
call LD1730(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (2030)
|
||||
call LD2030(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (2354)
|
||||
call LD2354(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (2702)
|
||||
call LD2702(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (3074)
|
||||
call LD3074(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (3470)
|
||||
call LD3470(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (3890)
|
||||
call LD3890(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (4334)
|
||||
call LD4334(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (4802)
|
||||
call LD4802(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (5294)
|
||||
call LD5294(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case (5810)
|
||||
call LD5810(X,Y,Z,W,n_points_extra_integration_angular)
|
||||
case default
|
||||
print *, irp_here//': wrong n_points_extra_integration_angular. See in ${QP_ROOT}/src/becke_numerical_grid/list_angular_grid to see the possible angular grid points_extra. Ex: '
|
||||
print *, '[ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ]'
|
||||
stop -1
|
||||
end select
|
||||
|
||||
do i = 1, n_points_extra_integration_angular
|
||||
angular_quadrature_points_extra(i,1) = x(i)
|
||||
angular_quadrature_points_extra(i,2) = y(i)
|
||||
angular_quadrature_points_extra(i,3) = z(i)
|
||||
weights_angular_points_extra(i) = w(i) * 4.d0 * pi
|
||||
accu += w(i)
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
178
src/becke_numerical_grid/extra_grid.irp.f
Normal file
178
src/becke_numerical_grid/extra_grid.irp.f
Normal file
@ -0,0 +1,178 @@
|
||||
|
||||
BEGIN_PROVIDER [integer, n_points_extra_radial_grid]
|
||||
&BEGIN_PROVIDER [integer, n_points_extra_integration_angular]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! n_points_extra_radial_grid = number of radial grid points_extra per atom
|
||||
!
|
||||
! n_points_extra_integration_angular = number of angular grid points_extra per atom
|
||||
!
|
||||
! These numbers are automatically set by setting the grid_type_sgn parameter
|
||||
END_DOC
|
||||
if(.not.my_extra_grid_becke)then
|
||||
select case (extra_grid_type_sgn)
|
||||
case(0)
|
||||
n_points_extra_radial_grid = 23
|
||||
n_points_extra_integration_angular = 170
|
||||
case(1)
|
||||
n_points_extra_radial_grid = 50
|
||||
n_points_extra_integration_angular = 194
|
||||
case(2)
|
||||
n_points_extra_radial_grid = 75
|
||||
n_points_extra_integration_angular = 302
|
||||
case(3)
|
||||
n_points_extra_radial_grid = 99
|
||||
n_points_extra_integration_angular = 590
|
||||
case default
|
||||
write(*,*) '!!! Quadrature grid not available !!!'
|
||||
stop
|
||||
end select
|
||||
else
|
||||
n_points_extra_radial_grid = my_n_pt_r_extra_grid
|
||||
n_points_extra_integration_angular = my_n_pt_a_extra_grid
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, n_points_extra_grid_per_atom]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of grid points_extra per atom
|
||||
END_DOC
|
||||
n_points_extra_grid_per_atom = n_points_extra_integration_angular * n_points_extra_radial_grid
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, grid_points_extra_radial, (n_points_extra_radial_grid)]
|
||||
&BEGIN_PROVIDER [double precision, dr_radial_extra_integral]
|
||||
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! points_extra in [0,1] to map the radial integral [0,\infty]
|
||||
END_DOC
|
||||
dr_radial_extra_integral = 1.d0/dble(n_points_extra_radial_grid-1)
|
||||
integer :: i
|
||||
do i = 1, n_points_extra_radial_grid
|
||||
grid_points_extra_radial(i) = dble(i-1) * dr_radial_extra_integral
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, grid_points_extra_per_atom, (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)]
|
||||
BEGIN_DOC
|
||||
! x,y,z coordinates of grid points_extra used for integration in 3d space
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k
|
||||
double precision :: dr,x_ref,y_ref,z_ref
|
||||
double precision :: knowles_function
|
||||
do i = 1, nucl_num
|
||||
x_ref = nucl_coord(i,1)
|
||||
y_ref = nucl_coord(i,2)
|
||||
z_ref = nucl_coord(i,3)
|
||||
do j = 1, n_points_extra_radial_grid-1
|
||||
double precision :: x,r
|
||||
! x value for the mapping of the [0, +\infty] to [0,1]
|
||||
x = grid_points_extra_radial(j)
|
||||
|
||||
! value of the radial coordinate for the integration
|
||||
r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
|
||||
|
||||
! explicit values of the grid points_extra centered around each atom
|
||||
do k = 1, n_points_extra_integration_angular
|
||||
grid_points_extra_per_atom(1,k,j,i) = &
|
||||
x_ref + angular_quadrature_points_extra(k,1) * r
|
||||
grid_points_extra_per_atom(2,k,j,i) = &
|
||||
y_ref + angular_quadrature_points_extra(k,2) * r
|
||||
grid_points_extra_per_atom(3,k,j,i) = &
|
||||
z_ref + angular_quadrature_points_extra(k,3) * r
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, weight_at_r_extra, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
|
||||
BEGIN_DOC
|
||||
! Weight function at grid points_extra : w_n(r) according to the equation (22)
|
||||
! of Becke original paper (JCP, 88, 1988)
|
||||
!
|
||||
! The "n" discrete variable represents the nucleis which in this array is
|
||||
! represented by the last dimension and the points_extra are labelled by the
|
||||
! other dimensions.
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,m
|
||||
double precision :: r(3)
|
||||
double precision :: accu,cell_function_becke
|
||||
double precision :: tmp_array(nucl_num)
|
||||
! run over all points_extra in space
|
||||
! that are referred to each atom
|
||||
do j = 1, nucl_num
|
||||
!for each radial grid attached to the "jth" atom
|
||||
do k = 1, n_points_extra_radial_grid -1
|
||||
! for each angular point attached to the "jth" atom
|
||||
do l = 1, n_points_extra_integration_angular
|
||||
r(1) = grid_points_extra_per_atom(1,l,k,j)
|
||||
r(2) = grid_points_extra_per_atom(2,l,k,j)
|
||||
r(3) = grid_points_extra_per_atom(3,l,k,j)
|
||||
accu = 0.d0
|
||||
! For each of these points_extra in space, ou need to evaluate the P_n(r)
|
||||
do i = 1, nucl_num
|
||||
! function defined for each atom "i" by equation (13) and (21) with k == 3
|
||||
tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
|
||||
! Then you compute the summ the P_n(r) function for each of the "r" points_extra
|
||||
accu += tmp_array(i)
|
||||
enddo
|
||||
accu = 1.d0/accu
|
||||
weight_at_r_extra(l,k,j) = tmp_array(j) * accu
|
||||
if(isnan(weight_at_r_extra(l,k,j)))then
|
||||
print*,'isnan(weight_at_r_extra(l,k,j))'
|
||||
print*,l,k,j
|
||||
accu = 0.d0
|
||||
do i = 1, nucl_num
|
||||
! function defined for each atom "i" by equation (13) and (21) with k == 3
|
||||
tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
|
||||
print*,i,tmp_array(i)
|
||||
! Then you compute the summ the P_n(r) function for each of the "r" points_extra
|
||||
accu += tmp_array(i)
|
||||
enddo
|
||||
write(*,'(100(F16.10,X))')tmp_array(j) , accu
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, final_weight_at_r_extra, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
|
||||
BEGIN_DOC
|
||||
! Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
|
||||
END_DOC
|
||||
implicit none
|
||||
integer :: i,j,k,l,m
|
||||
double precision :: r(3)
|
||||
double precision :: accu,cell_function_becke
|
||||
double precision :: tmp_array(nucl_num)
|
||||
double precision :: contrib_integration,x
|
||||
double precision :: derivative_knowles_function,knowles_function
|
||||
! run over all points_extra in space
|
||||
do j = 1, nucl_num ! that are referred to each atom
|
||||
do i = 1, n_points_extra_radial_grid -1 !for each radial grid attached to the "jth" atom
|
||||
x = grid_points_extra_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
|
||||
do k = 1, n_points_extra_integration_angular ! for each angular point attached to the "jth" atom
|
||||
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_extra(k,i,j) = weights_angular_points_extra(k) * weight_at_r_extra(k,i,j) * contrib_integration * dr_radial_extra_integral
|
||||
if(isnan(final_weight_at_r_extra(k,i,j)))then
|
||||
print*,'isnan(final_weight_at_r_extra(k,i,j))'
|
||||
print*,k,i,j
|
||||
write(*,'(100(F16.10,X))')weights_angular_points_extra(k) , weight_at_r_extra(k,i,j) , contrib_integration , dr_radial_extra_integral
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
60
src/becke_numerical_grid/extra_grid_vector.irp.f
Normal file
60
src/becke_numerical_grid/extra_grid_vector.irp.f
Normal file
@ -0,0 +1,60 @@
|
||||
|
||||
BEGIN_PROVIDER [integer, n_points_extra_final_grid]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of points_extra which are non zero
|
||||
END_DOC
|
||||
integer :: i,j,k,l
|
||||
n_points_extra_final_grid = 0
|
||||
do j = 1, nucl_num
|
||||
do i = 1, n_points_extra_radial_grid -1
|
||||
do k = 1, n_points_extra_integration_angular
|
||||
if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then
|
||||
cycle
|
||||
endif
|
||||
n_points_extra_final_grid += 1
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'n_points_extra_final_grid = ',n_points_extra_final_grid
|
||||
print*,'n max point = ',n_points_extra_integration_angular*(n_points_extra_radial_grid*nucl_num - 1)
|
||||
! call ezfio_set_becke_numerical_grid_n_points_extra_final_grid(n_points_extra_final_grid)
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, final_grid_points_extra, (3,n_points_extra_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_extra, (n_points_extra_final_grid) ]
|
||||
&BEGIN_PROVIDER [integer, index_final_points_extra, (3,n_points_extra_final_grid) ]
|
||||
&BEGIN_PROVIDER [integer, index_final_points_extra_reverse, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
|
||||
!
|
||||
! final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
|
||||
!
|
||||
! index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
|
||||
!
|
||||
! index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
|
||||
END_DOC
|
||||
integer :: i,j,k,l,i_count
|
||||
double precision :: r(3)
|
||||
i_count = 0
|
||||
do j = 1, nucl_num
|
||||
do i = 1, n_points_extra_radial_grid -1
|
||||
do k = 1, n_points_extra_integration_angular
|
||||
if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then
|
||||
cycle
|
||||
endif
|
||||
i_count += 1
|
||||
final_grid_points_extra(1,i_count) = grid_points_extra_per_atom(1,k,i,j)
|
||||
final_grid_points_extra(2,i_count) = grid_points_extra_per_atom(2,k,i,j)
|
||||
final_grid_points_extra(3,i_count) = grid_points_extra_per_atom(3,k,i,j)
|
||||
final_weight_at_r_vector_extra(i_count) = final_weight_at_r_extra(k,i,j)
|
||||
index_final_points_extra(1,i_count) = k
|
||||
index_final_points_extra(2,i_count) = i
|
||||
index_final_points_extra(3,i_count) = j
|
||||
index_final_points_extra_reverse(k,i,j) = i_count
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
@ -143,10 +143,10 @@ subroutine print_generators_bitmasks_holes
|
||||
key_tmp(j,1) = generators_bitmask(j,1,i)
|
||||
key_tmp(j,2) = generators_bitmask(j,2,i)
|
||||
enddo
|
||||
print*,''
|
||||
print*,'index hole = ',i
|
||||
call print_det(key_tmp,N_int)
|
||||
print*,''
|
||||
! print*,''
|
||||
! print*,'index hole = ',i
|
||||
! call print_det(key_tmp,N_int)
|
||||
! print*,''
|
||||
enddo
|
||||
deallocate(key_tmp)
|
||||
|
||||
|
@ -5,37 +5,39 @@ subroutine write_on_top_in_real_space
|
||||
! This routines is a simple example of how to plot the on-top pair density on a simple 1D grid
|
||||
END_DOC
|
||||
double precision :: zmax,dz,r(3),on_top_in_r,total_density,zcenter,dist
|
||||
double precision :: core_dens, inact_dens,act_dens(2,1)
|
||||
|
||||
integer :: nz,i,istate
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
PROVIDE ezfio_filename
|
||||
output=trim(ezfio_filename)//'.on_top'
|
||||
print*,'output = ',trim(output)
|
||||
print*,'output = ',trim(output)
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
|
||||
|
||||
zmax = 2.0d0
|
||||
zmax = 5.0d0
|
||||
print*,'nucl_coord(1,3) = ',nucl_coord(1,3)
|
||||
print*,'nucl_coord(2,3) = ',nucl_coord(2,3)
|
||||
dist = dabs(nucl_coord(1,3) - nucl_coord(2,3))
|
||||
zmax += dist
|
||||
zmax += dist
|
||||
zcenter = (nucl_coord(1,3) + nucl_coord(2,3))*0.5d0
|
||||
print*,'zcenter = ',zcenter
|
||||
print*,'zmax = ',zmax
|
||||
nz = 1000
|
||||
dz = zmax / dble(nz)
|
||||
r(:) = 0.d0
|
||||
r(3) = zcenter -zmax * 0.5d0
|
||||
r(:) = 0.d0
|
||||
r(3) = zcenter -zmax * 0.5d0
|
||||
print*,'r(3) = ',r(3)
|
||||
istate = 1
|
||||
|
||||
write(i_unit_output,*)" z, on-top(z), n(z) "
|
||||
do i = 1, nz
|
||||
call give_on_top_in_r_one_state(r,istate,on_top_in_r)
|
||||
call give_cas_density_in_r(r,total_density)
|
||||
call give_cas_density_in_r(core_dens,inact_dens,act_dens,total_density,r)
|
||||
write(i_unit_output,*)r(3),on_top_in_r,total_density
|
||||
r(3) += dz
|
||||
enddo
|
||||
|
||||
|
||||
end
|
||||
|
||||
|
@ -1,7 +1,6 @@
|
||||
perturbation
|
||||
zmq
|
||||
mpi
|
||||
davidson_undressed
|
||||
iterations
|
||||
two_body_rdm
|
||||
csf
|
||||
|
@ -132,6 +132,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
|
||||
PROVIDE psi_det_hii selection_weight pseudo_sym
|
||||
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
|
||||
PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
|
||||
|
||||
if (h0_type == 'CFG') then
|
||||
PROVIDE psi_configuration_hii det_to_configuration
|
||||
|
@ -13,7 +13,7 @@ subroutine run_stochastic_cipsi
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
PROVIDE H_apply_buffer_allocated
|
||||
PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
|
||||
|
||||
N_iter = 1
|
||||
threshold_generators = 1.d0
|
||||
|
@ -21,7 +21,8 @@ subroutine ZMQ_selection(N_in, pt2_data)
|
||||
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 selection_weight pseudo_sym
|
||||
|
||||
PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
|
||||
PROVIDE pert_2rdm excitation_beta_max excitation_alpha_max excitation_max
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
|
||||
|
||||
|
@ -62,7 +62,8 @@ void getIthBF(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, i
|
||||
|
||||
if(isomo == NSOMOMax){
|
||||
if(inode->addr == getaddr){
|
||||
for(int i = NSOMOMax-1; i > -1; i--){
|
||||
int i;
|
||||
for(i = NSOMOMax-1; i > -1; i--){
|
||||
vecBF[i] = inode->cpl;
|
||||
inode = inode->PREV;
|
||||
}
|
||||
@ -150,7 +151,8 @@ void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr,
|
||||
|
||||
if(isomo == NSOMOMax){
|
||||
if(inode->addr == getaddr){
|
||||
for(int i = NSOMOMax-1; i > -1; i--){
|
||||
int i;
|
||||
for(i = NSOMOMax-1; i > -1; i--){
|
||||
vecBF[i] = inode->cpl;
|
||||
inode = inode->PREV;
|
||||
}
|
||||
@ -224,7 +226,8 @@ void getDetlist(Node *inode, int isomo, int NSOMOMax, int *vecBF, int *detlist){
|
||||
|
||||
if(isomo == NSOMOMax){
|
||||
int idet=0;
|
||||
for(int k=0;k<NSOMOMax;k++){
|
||||
int k;
|
||||
for(k=0;k<NSOMOMax;k++){
|
||||
if(vecBF[k] == 1) idet = idet | (1<<(NSOMOMax-1-k));
|
||||
}
|
||||
detlist[inode->addr]=idet;
|
||||
|
1
src/dav_general_mat/NEED
Normal file
1
src/dav_general_mat/NEED
Normal file
@ -0,0 +1 @@
|
||||
davidson_undressed
|
13
src/dav_general_mat/README.rst
Normal file
13
src/dav_general_mat/README.rst
Normal file
@ -0,0 +1,13 @@
|
||||
===============
|
||||
dav_general_mat
|
||||
===============
|
||||
|
||||
This modules allows to use the Davidson Algorithm for general squared symmetric matrices
|
||||
You have two options :
|
||||
a) the routine "davidson_general" to whom you pass the matrix you want to diagonalize
|
||||
b) the routine "davidson_general_ext_rout" to whom you pass the subroutine that realizes v = H u
|
||||
|
||||
See the routines in "test_dav.irp.f" for a clear example.
|
||||
|
||||
|
||||
|
447
src/dav_general_mat/dav_ext_rout.irp.f
Normal file
447
src/dav_general_mat/dav_ext_rout.irp.f
Normal file
@ -0,0 +1,447 @@
|
||||
|
||||
subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc)
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
!
|
||||
! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in
|
||||
double precision, intent(in) :: H_jj(sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
external hcalc
|
||||
|
||||
integer :: iter, N_st_diag
|
||||
integer :: i,j,k,l,m
|
||||
logical, intent(inout) :: converged
|
||||
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2, itertot
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2, itermax, istate
|
||||
double precision :: r1, r2, alpha
|
||||
integer :: nproc_target
|
||||
integer :: order(N_st_diag_in)
|
||||
double precision :: cmax
|
||||
double precision, allocatable :: U(:,:), overlap(:,:)!, S_d(:,:)
|
||||
double precision, pointer :: W(:,:)
|
||||
logical :: disk_based
|
||||
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
N_st_diag = N_st_diag_in
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
|
||||
if (N_st_diag*3 > sze) then
|
||||
print *, 'error in Davidson :'
|
||||
print *, 'Increase n_det_max_full to ', N_st_diag*3
|
||||
stop -1
|
||||
endif
|
||||
|
||||
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
|
||||
itertot = 0
|
||||
|
||||
if (state_following) then
|
||||
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
|
||||
else
|
||||
allocate(overlap(1,1)) ! avoid 'if' for deallocate
|
||||
endif
|
||||
overlap = 0.d0
|
||||
|
||||
provide threshold_davidson !nthreads_davidson
|
||||
call write_time(6)
|
||||
write(6,'(A)') ''
|
||||
write(6,'(A)') 'Davidson Diagonalization'
|
||||
write(6,'(A)') '------------------------'
|
||||
write(6,'(A)') ''
|
||||
|
||||
! Find max number of cores to fit in memory
|
||||
! -----------------------------------------
|
||||
|
||||
nproc_target = nproc
|
||||
double precision :: rss
|
||||
integer :: maxab
|
||||
maxab = sze
|
||||
|
||||
m=1
|
||||
disk_based = .False.
|
||||
call resident_memory(rss)
|
||||
do
|
||||
r1 = 8.d0 * &! bytes
|
||||
( dble(sze)*(N_st_diag*itermax) &! U
|
||||
+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||
+ 2.0d0*(N_st_diag*itermax)**2 &! h,y
|
||||
+ 2.d0*(N_st_diag*itermax) &! s2,lambda
|
||||
+ 1.d0*(N_st_diag) &! residual_norm
|
||||
! In H_S2_u_0_nstates_zmq
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
|
||||
+ 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
|
||||
+ nproc_target * &! In OMP section
|
||||
( 1.d0*(N_int*maxab) &! buffer
|
||||
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
|
||||
) / 1024.d0**3
|
||||
|
||||
if (nproc_target == 0) then
|
||||
call check_mem(r1,irp_here)
|
||||
nproc_target = 1
|
||||
exit
|
||||
endif
|
||||
|
||||
if (r1+rss < qp_max_mem) then
|
||||
exit
|
||||
endif
|
||||
|
||||
if (itermax > 4) then
|
||||
itermax = itermax - 1
|
||||
else if (m==1.and.disk_based_davidson) then
|
||||
m=0
|
||||
disk_based = .True.
|
||||
itermax = 6
|
||||
else
|
||||
nproc_target = nproc_target - 1
|
||||
endif
|
||||
|
||||
enddo
|
||||
nthreads_davidson = nproc_target
|
||||
TOUCH nthreads_davidson
|
||||
call write_int(6,N_st,'Number of states')
|
||||
call write_int(6,N_st_diag,'Number of states in diagonalization')
|
||||
call write_int(6,sze,'Number of basis functions')
|
||||
call write_int(6,nproc_target,'Number of threads for diagonalization')
|
||||
call write_double(6, r1, 'Memory(Gb)')
|
||||
if (disk_based) then
|
||||
print *, 'Using swap space to reduce RAM'
|
||||
endif
|
||||
|
||||
!---------------
|
||||
|
||||
write(6,'(A)') ''
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = 'Iter'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' Energy Residual '
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
|
||||
|
||||
! if (disk_based) then
|
||||
! ! Create memory-mapped files for W and S
|
||||
! type(c_ptr) :: ptr_w, ptr_s
|
||||
! integer :: fd_s, fd_w
|
||||
! call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 8, fd_w, .False., ptr_w)
|
||||
! call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 4, fd_s, .False., ptr_s)
|
||||
! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
|
||||
! call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
|
||||
! else
|
||||
allocate(W(sze,N_st_diag*itermax))
|
||||
! endif
|
||||
|
||||
allocate( &
|
||||
! Large
|
||||
U(sze,N_st_diag*itermax), &
|
||||
! Small
|
||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
residual_norm(N_st_diag), &
|
||||
lambda(N_st_diag*itermax))
|
||||
|
||||
h = 0.d0
|
||||
U = 0.d0
|
||||
y = 0.d0
|
||||
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
! Initialize from N_st to N_st_diat with gaussian random numbers
|
||||
! to be sure to have overlap with any eigenvectors
|
||||
do k=N_st+1,N_st_diag
|
||||
u_in(k,k) = 10.d0
|
||||
do i=1,sze
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
u_in(i,k) = r1*dcos(r2)
|
||||
enddo
|
||||
enddo
|
||||
! Normalize all states
|
||||
do k=1,N_st_diag
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
! Copy from the guess input "u_in" to the working vectors "U"
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
do while (.not.converged)
|
||||
itertot = itertot+1
|
||||
if (itertot == 8) then
|
||||
exit
|
||||
endif
|
||||
|
||||
do iter=1,itermax-1
|
||||
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
if ((iter > 1).or.(itertot == 1)) then
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
! Gram-Schmidt to orthogonalize all new guess with the previous vectors
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
! it does W = H U with W(sze,N_st_diag),U(sze,N_st_diag)
|
||||
! where sze is the size of the vector, N_st_diag is the number of states
|
||||
call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
|
||||
else
|
||||
! Already computed in update below
|
||||
continue
|
||||
endif
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
call dgemm('T','N', shift2, shift2, sze, &
|
||||
1.d0, U, size(U,1), W, size(W,1), &
|
||||
0.d0, h, size(h,1))
|
||||
|
||||
! Diagonalize h y = lambda y
|
||||
! ---------------
|
||||
|
||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||
|
||||
if (state_following) then
|
||||
|
||||
overlap = -1.d0
|
||||
do k=1,shift2
|
||||
do i=1,shift2
|
||||
overlap(k,i) = dabs(y(k,i))
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_st
|
||||
cmax = -1.d0
|
||||
do i=1,N_st
|
||||
if (overlap(i,k) > cmax) then
|
||||
cmax = overlap(i,k)
|
||||
order(k) = i
|
||||
endif
|
||||
enddo
|
||||
do i=1,N_st_diag
|
||||
overlap(order(k),i) = -1.d0
|
||||
enddo
|
||||
enddo
|
||||
overlap = y
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
y(1:shift2,k) = overlap(1:shift2,l)
|
||||
endif
|
||||
enddo
|
||||
do k=1,N_st
|
||||
overlap(k,1) = lambda(k)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
lambda(k) = overlap(l,1)
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
|
||||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
|
||||
|
||||
! Compute residual vector and davidson step
|
||||
! -----------------------------------------
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,shift2+k) = &
|
||||
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
/max(H_jj(i) - lambda (k),1.d-2)
|
||||
enddo
|
||||
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
||||
to_print(1,k) = lambda(k)
|
||||
to_print(2,k) = residual_norm(k)
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
if ((itertot>1).and.(iter == 1)) then
|
||||
!don't print
|
||||
continue
|
||||
else
|
||||
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
|
||||
endif
|
||||
|
||||
! Check convergence
|
||||
if (iter > 1) then
|
||||
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
|
||||
endif
|
||||
|
||||
|
||||
do k=1,N_st
|
||||
if (residual_norm(k) > 1.e8) then
|
||||
print *, 'Davidson failed'
|
||||
stop -1
|
||||
endif
|
||||
enddo
|
||||
if (converged) then
|
||||
exit
|
||||
endif
|
||||
|
||||
logical, external :: qp_stop
|
||||
if (qp_stop()) then
|
||||
converged = .True.
|
||||
exit
|
||||
endif
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
W(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
do j=1,N_st_diag
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st
|
||||
energies(k) = lambda(k)
|
||||
enddo
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') trim(write_buffer)
|
||||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, h, &
|
||||
y, &
|
||||
lambda &
|
||||
)
|
||||
deallocate(overlap)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
subroutine hcalc_template(v,u,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Template of routine for the application of H
|
||||
!
|
||||
! Here, it is done with the Hamiltonian matrix
|
||||
!
|
||||
! on the set of determinants of psi_det
|
||||
!
|
||||
! Computes $v = H | u \rangle$
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,j,istate
|
||||
v = 0.d0
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, sze
|
||||
v(i,istate) += u(i,istate) * nuclear_repulsion
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
435
src/dav_general_mat/dav_general.irp.f
Normal file
435
src/dav_general_mat/dav_general.irp.f
Normal file
@ -0,0 +1,435 @@
|
||||
|
||||
subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Davidson diagonalization with specific diagonal elements of the H matrix
|
||||
!
|
||||
! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
|
||||
!
|
||||
! u_in : guess coefficients on the various states. Overwritten on exit
|
||||
!
|
||||
! dim_in : leftmost dimension of u_in
|
||||
!
|
||||
! sze : Number of determinants
|
||||
!
|
||||
! N_st : Number of eigenstates
|
||||
!
|
||||
! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
|
||||
!
|
||||
! Initial guess vectors are not necessarily orthonormal
|
||||
END_DOC
|
||||
integer, intent(in) :: dim_in, sze, N_st, N_st_diag_in
|
||||
double precision, intent(in) :: H_jj(sze),h_mat(sze,sze)
|
||||
double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
|
||||
double precision, intent(out) :: energies(N_st)
|
||||
|
||||
integer :: iter, N_st_diag
|
||||
integer :: i,j,k,l,m
|
||||
logical, intent(inout) :: converged
|
||||
|
||||
double precision, external :: u_dot_v, u_dot_u
|
||||
|
||||
integer :: k_pairs, kl
|
||||
|
||||
integer :: iter2, itertot
|
||||
double precision, allocatable :: y(:,:), h(:,:), lambda(:)
|
||||
double precision :: diag_h_mat_elem
|
||||
double precision, allocatable :: residual_norm(:)
|
||||
character*(16384) :: write_buffer
|
||||
double precision :: to_print(2,N_st)
|
||||
double precision :: cpu, wall
|
||||
integer :: shift, shift2, itermax, istate
|
||||
double precision :: r1, r2, alpha
|
||||
integer :: nproc_target
|
||||
integer :: order(N_st_diag_in)
|
||||
double precision :: cmax
|
||||
double precision, allocatable :: U(:,:), overlap(:,:)!, S_d(:,:)
|
||||
double precision, pointer :: W(:,:)
|
||||
logical :: disk_based
|
||||
double precision :: energy_shift(N_st_diag_in*davidson_sze_max)
|
||||
|
||||
include 'constants.include.F'
|
||||
|
||||
N_st_diag = N_st_diag_in
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
|
||||
if (N_st_diag*3 > sze) then
|
||||
print *, 'error in Davidson :'
|
||||
print *, 'Increase n_det_max_full to ', N_st_diag*3
|
||||
stop -1
|
||||
endif
|
||||
|
||||
itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
|
||||
itertot = 0
|
||||
|
||||
if (state_following) then
|
||||
allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
|
||||
else
|
||||
allocate(overlap(1,1)) ! avoid 'if' for deallocate
|
||||
endif
|
||||
overlap = 0.d0
|
||||
|
||||
provide threshold_davidson !nthreads_davidson
|
||||
call write_time(6)
|
||||
write(6,'(A)') ''
|
||||
write(6,'(A)') 'Davidson Diagonalization'
|
||||
write(6,'(A)') '------------------------'
|
||||
write(6,'(A)') ''
|
||||
|
||||
! Find max number of cores to fit in memory
|
||||
! -----------------------------------------
|
||||
|
||||
nproc_target = nproc
|
||||
double precision :: rss
|
||||
integer :: maxab
|
||||
maxab = sze
|
||||
|
||||
m=1
|
||||
disk_based = .False.
|
||||
call resident_memory(rss)
|
||||
do
|
||||
r1 = 8.d0 * &! bytes
|
||||
( dble(sze)*(N_st_diag*itermax) &! U
|
||||
+ 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W
|
||||
+ 2.0d0*(N_st_diag*itermax)**2 &! h,y
|
||||
+ 2.d0*(N_st_diag*itermax) &! s2,lambda
|
||||
+ 1.d0*(N_st_diag) &! residual_norm
|
||||
! In H_S2_u_0_nstates_zmq
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector
|
||||
+ 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave
|
||||
+ 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_*
|
||||
+ nproc_target * &! In OMP section
|
||||
( 1.d0*(N_int*maxab) &! buffer
|
||||
+ 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx
|
||||
) / 1024.d0**3
|
||||
|
||||
if (nproc_target == 0) then
|
||||
call check_mem(r1,irp_here)
|
||||
nproc_target = 1
|
||||
exit
|
||||
endif
|
||||
|
||||
if (r1+rss < qp_max_mem) then
|
||||
exit
|
||||
endif
|
||||
|
||||
if (itermax > 4) then
|
||||
itermax = itermax - 1
|
||||
else if (m==1.and.disk_based_davidson) then
|
||||
m=0
|
||||
disk_based = .True.
|
||||
itermax = 6
|
||||
else
|
||||
nproc_target = nproc_target - 1
|
||||
endif
|
||||
|
||||
enddo
|
||||
nthreads_davidson = nproc_target
|
||||
TOUCH nthreads_davidson
|
||||
call write_int(6,N_st,'Number of states')
|
||||
call write_int(6,N_st_diag,'Number of states in diagonalization')
|
||||
call write_int(6,sze,'Number of basis functions')
|
||||
call write_int(6,nproc_target,'Number of threads for diagonalization')
|
||||
call write_double(6, r1, 'Memory(Gb)')
|
||||
if (disk_based) then
|
||||
print *, 'Using swap space to reduce RAM'
|
||||
endif
|
||||
|
||||
!---------------
|
||||
|
||||
write(6,'(A)') ''
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = 'Iter'
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' Energy Residual '
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') write_buffer(1:6+41*N_st)
|
||||
|
||||
|
||||
! if (disk_based) then
|
||||
! ! Create memory-mapped files for W and S
|
||||
! type(c_ptr) :: ptr_w, ptr_s
|
||||
! integer :: fd_s, fd_w
|
||||
! call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 8, fd_w, .False., ptr_w)
|
||||
! call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
|
||||
! 4, fd_s, .False., ptr_s)
|
||||
! call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
|
||||
! call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
|
||||
! else
|
||||
allocate(W(sze,N_st_diag*itermax))
|
||||
! endif
|
||||
|
||||
allocate( &
|
||||
! Large
|
||||
U(sze,N_st_diag*itermax), &
|
||||
! Small
|
||||
h(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
y(N_st_diag*itermax,N_st_diag*itermax), &
|
||||
residual_norm(N_st_diag), &
|
||||
lambda(N_st_diag*itermax))
|
||||
|
||||
h = 0.d0
|
||||
U = 0.d0
|
||||
y = 0.d0
|
||||
|
||||
|
||||
ASSERT (N_st > 0)
|
||||
ASSERT (N_st_diag >= N_st)
|
||||
ASSERT (sze > 0)
|
||||
|
||||
! Davidson iterations
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
! Initialize from N_st to N_st_diat with gaussian random numbers
|
||||
! to be sure to have overlap with any eigenvectors
|
||||
do k=N_st+1,N_st_diag
|
||||
u_in(k,k) = 10.d0
|
||||
do i=1,sze
|
||||
call random_number(r1)
|
||||
call random_number(r2)
|
||||
r1 = dsqrt(-2.d0*dlog(r1))
|
||||
r2 = dtwo_pi*r2
|
||||
u_in(i,k) = r1*dcos(r2)
|
||||
enddo
|
||||
enddo
|
||||
! Normalize all states
|
||||
do k=1,N_st_diag
|
||||
call normalize(u_in(1,k),sze)
|
||||
enddo
|
||||
|
||||
! Copy from the guess input "u_in" to the working vectors "U"
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
do while (.not.converged)
|
||||
itertot = itertot+1
|
||||
if (itertot == 8) then
|
||||
exit
|
||||
endif
|
||||
|
||||
do iter=1,itermax-1
|
||||
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
if ((iter > 1).or.(itertot == 1)) then
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
! -----------------------------------
|
||||
|
||||
! Gram-Smitt to orthogonalize all new guess with the previous vectors
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
|
||||
! call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
|
||||
call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
|
||||
else
|
||||
! Already computed in update below
|
||||
continue
|
||||
endif
|
||||
|
||||
! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
|
||||
! -------------------------------------------
|
||||
|
||||
call dgemm('T','N', shift2, shift2, sze, &
|
||||
1.d0, U, size(U,1), W, size(W,1), &
|
||||
0.d0, h, size(h,1))
|
||||
|
||||
! Diagonalize h y = lambda y
|
||||
! ---------------
|
||||
|
||||
call lapack_diag(lambda,y,h,size(h,1),shift2)
|
||||
|
||||
if (state_following) then
|
||||
|
||||
overlap = -1.d0
|
||||
do k=1,shift2
|
||||
do i=1,shift2
|
||||
overlap(k,i) = dabs(y(k,i))
|
||||
enddo
|
||||
enddo
|
||||
do k=1,N_st
|
||||
cmax = -1.d0
|
||||
do i=1,N_st
|
||||
if (overlap(i,k) > cmax) then
|
||||
cmax = overlap(i,k)
|
||||
order(k) = i
|
||||
endif
|
||||
enddo
|
||||
do i=1,N_st_diag
|
||||
overlap(order(k),i) = -1.d0
|
||||
enddo
|
||||
enddo
|
||||
overlap = y
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
y(1:shift2,k) = overlap(1:shift2,l)
|
||||
endif
|
||||
enddo
|
||||
do k=1,N_st
|
||||
overlap(k,1) = lambda(k)
|
||||
enddo
|
||||
do k=1,N_st
|
||||
l = order(k)
|
||||
if (k /= l) then
|
||||
lambda(k) = overlap(l,1)
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
|
||||
|
||||
! Express eigenvectors of h in the determinant basis
|
||||
! --------------------------------------------------
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, &
|
||||
1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
|
||||
|
||||
! Compute residual vector and davidson step
|
||||
! -----------------------------------------
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,shift2+k) = &
|
||||
(lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
|
||||
/max(H_jj(i) - lambda (k),1.d-2)
|
||||
enddo
|
||||
|
||||
if (k <= N_st) then
|
||||
residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
|
||||
to_print(1,k) = lambda(k)
|
||||
to_print(2,k) = residual_norm(k)
|
||||
endif
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
if ((itertot>1).and.(iter == 1)) then
|
||||
!don't print
|
||||
continue
|
||||
else
|
||||
write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
|
||||
endif
|
||||
|
||||
! Check convergence
|
||||
if (iter > 1) then
|
||||
converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
|
||||
endif
|
||||
|
||||
|
||||
do k=1,N_st
|
||||
if (residual_norm(k) > 1.e8) then
|
||||
print *, 'Davidson failed'
|
||||
stop -1
|
||||
endif
|
||||
enddo
|
||||
if (converged) then
|
||||
exit
|
||||
endif
|
||||
|
||||
logical, external :: qp_stop
|
||||
if (qp_stop()) then
|
||||
converged = .True.
|
||||
exit
|
||||
endif
|
||||
|
||||
|
||||
enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
W(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
|
||||
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = u_in(i,k)
|
||||
enddo
|
||||
enddo
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
call ortho_qr(U,size(U,1),sze,N_st_diag)
|
||||
do j=1,N_st_diag
|
||||
k=1
|
||||
do while ((k<sze).and.(U(k,j) == 0.d0))
|
||||
k = k+1
|
||||
enddo
|
||||
if (U(k,j) * u_in(k,j) < 0.d0) then
|
||||
do i=1,sze
|
||||
W(i,j) = -W(i,j)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do k=1,N_st
|
||||
energies(k) = lambda(k)
|
||||
enddo
|
||||
write_buffer = '====='
|
||||
do i=1,N_st
|
||||
write_buffer = trim(write_buffer)//' ================ ==========='
|
||||
enddo
|
||||
write(6,'(A)') trim(write_buffer)
|
||||
write(6,'(A)') ''
|
||||
call write_time(6)
|
||||
|
||||
deallocate(W)
|
||||
|
||||
deallocate ( &
|
||||
residual_norm, &
|
||||
U, h, &
|
||||
y, &
|
||||
lambda &
|
||||
)
|
||||
deallocate(overlap)
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
subroutine hpsi(v,u,N_st,sze,h_mat)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Computes $v = H | u \rangle$ and
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st),h_mat(sze,sze)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,j,istate
|
||||
v = 0.d0
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
v(i,istate) += h_mat(j,i) * u(j,istate)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
48
src/dav_general_mat/test_dav.irp.f
Normal file
48
src/dav_general_mat/test_dav.irp.f
Normal file
@ -0,0 +1,48 @@
|
||||
program test_dav
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! TODO : Put the documentation of the program here
|
||||
END_DOC
|
||||
print *, 'Hello world'
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
PROVIDE threshold_davidson nthreads_davidson
|
||||
call routine
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
double precision, allocatable :: u_in(:,:), H_jj(:), energies(:),h_mat(:,:)
|
||||
integer :: dim_in,sze,N_st,N_st_diag_in,dressing_state
|
||||
logical :: converged
|
||||
integer :: i,j
|
||||
external hcalc_template
|
||||
N_st = N_states
|
||||
N_st_diag_in = N_states_diag
|
||||
sze = N_det
|
||||
dim_in = sze
|
||||
dressing_state = 0
|
||||
!!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension
|
||||
allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st))
|
||||
u_in = 0.d0
|
||||
do i = 1, N_st
|
||||
u_in(1,i) = 1.d0
|
||||
enddo
|
||||
!!! Matrix "h_mat" is the matrix we want to diagonalize with the first routine
|
||||
!!! "davidson_general"
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
h_mat(j,i) = H_matrix_all_dets(j,i)
|
||||
enddo
|
||||
H_jj(i) = H_mat(i,i) + nuclear_repulsion
|
||||
h_mat(i,i) = H_mat(i,i) + nuclear_repulsion
|
||||
enddo
|
||||
provide nthreads_davidson
|
||||
call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
|
||||
print*,'energies = ',energies
|
||||
!!! hcalc_template is the routine that computes v = H u
|
||||
!!! and you can use the routine "davidson_general_ext_rout"
|
||||
call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
|
||||
print*,'energies = ',energies
|
||||
end
|
||||
|
@ -34,6 +34,12 @@ doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors i
|
||||
default: True
|
||||
interface: ezfio,provider,ocaml
|
||||
|
||||
[csf_based]
|
||||
type: logical
|
||||
doc: If |true|, use the CSF-based algorithm
|
||||
default: False
|
||||
interface: ezfio,provider,ocaml
|
||||
|
||||
[distributed_davidson]
|
||||
type: logical
|
||||
doc: If |true|, use the distributed algorithm
|
||||
@ -52,3 +58,8 @@ doc: Maximum number of determinants where |H| is fully diagonalized
|
||||
interface: ezfio,provider,ocaml
|
||||
default: 1000
|
||||
|
||||
[without_diagonal]
|
||||
type: logical
|
||||
doc: If |true|, don't use denominator
|
||||
default: False
|
||||
interface: ezfio,provider,ocaml
|
||||
|
@ -447,14 +447,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
! Compute residual vector and davidson step
|
||||
! -----------------------------------------
|
||||
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
|
||||
/max(H_jj(i) - lambda (k),1.d-2)
|
||||
if (without_diagonal) then
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = (lambda(k) * U(i,k) - W(i,k) ) &
|
||||
/max(H_jj(i) - lambda (k),1.d-2)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
!$OMP END PARALLEL DO
|
||||
else
|
||||
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
|
||||
do k=1,N_st_diag
|
||||
do i=1,sze
|
||||
U(i,k) = (lambda(k) * U(i,k) - W(i,k) )
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END PARALLEL DO
|
||||
endif
|
||||
|
||||
do k=1,N_st
|
||||
residual_norm(k) = u_dot_u(U(1,k),sze)
|
||||
|
@ -42,7 +42,7 @@ END_PROVIDER
|
||||
logical :: converged
|
||||
logical :: do_csf
|
||||
|
||||
PROVIDE threshold_davidson nthreads_davidson
|
||||
PROVIDE threshold_davidson nthreads_davidson distributed_davidson
|
||||
! Guess values for the "N_states" states of the |CI| eigenvectors
|
||||
do j=1,min(N_states,N_det)
|
||||
do i=1,N_det
|
||||
@ -56,9 +56,7 @@ END_PROVIDER
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Deactivated temporarily: bug in N_csf
|
||||
! do_csf = s2_eig .and. only_expected_s2 .and. (expected_s2 == 0.d0)
|
||||
do_csf = .False.
|
||||
do_csf = s2_eig .and. only_expected_s2 .and. csf_based
|
||||
|
||||
if (diag_algorithm == "Davidson") then
|
||||
|
||||
|
@ -46,7 +46,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
||||
do i=1,N_st
|
||||
norm = u_dot_u(u_0(1,i),n)
|
||||
if (norm /= 0.d0) then
|
||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
|
||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) / dsqrt(norm)
|
||||
else
|
||||
e_0(i) = 0.d0
|
||||
endif
|
||||
|
@ -75,8 +75,8 @@ subroutine u_0_HS2_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
|
||||
do i=1,N_st
|
||||
norm = u_dot_u(u_0(1,i),n)
|
||||
if (norm /= 0.d0) then
|
||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
|
||||
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
|
||||
e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/norm
|
||||
s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)/norm
|
||||
else
|
||||
e_0(i) = 0.d0
|
||||
s_0(i) = 0.d0
|
||||
|
@ -60,9 +60,11 @@ END_PROVIDER
|
||||
CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
|
||||
enddo
|
||||
enddo
|
||||
logical :: converged
|
||||
converged = .False.
|
||||
call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
|
||||
size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
|
||||
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
|
||||
N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
|
||||
|
||||
else if (diag_algorithm == "Lapack") then
|
||||
|
||||
@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
|
||||
! eigenstates of the CI matrix
|
||||
END_DOC
|
||||
integer :: i,j
|
||||
PROVIDE delta_ij
|
||||
! PROVIDE delta_ij
|
||||
PROVIDE dressing_column_h
|
||||
do j=1,N_states
|
||||
do i=1,N_det
|
||||
psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
|
||||
|
@ -41,7 +41,11 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
|
||||
elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate)
|
||||
enddo
|
||||
elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate)
|
||||
one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
|
||||
if( dabs(elec_alpha_valence(istate)) .lt.1.d-12)then
|
||||
one_e_dm_mo_alpha_for_dft = 0.d0
|
||||
else
|
||||
one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
|
||||
endif
|
||||
enddo
|
||||
|
||||
endif
|
||||
@ -55,6 +59,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
|
||||
! density matrix for beta electrons in the MO basis used for all DFT calculations based on the density
|
||||
END_DOC
|
||||
double precision :: delta_beta(mo_num,mo_num,N_states)
|
||||
one_e_dm_mo_beta_for_dft = 0.d0
|
||||
if(density_for_dft .EQ. "damping_rs_dft")then
|
||||
delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
|
||||
one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
|
||||
@ -73,6 +78,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
|
||||
one_e_dm_mo_beta_for_dft(:,:,1) = one_e_dm_mo_beta_average(:,:)
|
||||
endif
|
||||
|
||||
|
||||
if(no_core_density)then
|
||||
integer :: ii,i,j
|
||||
do ii = 1, n_core_orb
|
||||
@ -82,17 +88,21 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
|
||||
one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
|
||||
integer :: istate
|
||||
if(normalize_dm)then
|
||||
double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
|
||||
elec_beta_frozen_num = elec_beta_num - n_core_orb
|
||||
elec_beta_valence = 0.d0
|
||||
integer :: istate
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate)
|
||||
enddo
|
||||
elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
|
||||
one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
|
||||
if(dabs(elec_beta_valence(istate)).lt.1.d-12)then
|
||||
one_e_dm_mo_beta_for_dft = 0.d0
|
||||
else
|
||||
elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
|
||||
one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
|
@ -262,17 +262,48 @@ subroutine set_natural_mos
|
||||
iorb = list_virt(i)
|
||||
do j = 1, n_core_inact_act_orb
|
||||
jorb = list_core_inact_act(j)
|
||||
if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
|
||||
print*,'AHAHAH'
|
||||
print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
|
||||
stop
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
|
||||
soft_touch mo_occ
|
||||
|
||||
end
|
||||
|
||||
subroutine set_natorb_no_ov_rot
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Set natural orbitals, obtained by diagonalization of the one-body density matrix
|
||||
! in the |MO| basis
|
||||
END_DOC
|
||||
character*(64) :: label
|
||||
double precision, allocatable :: tmp(:,:)
|
||||
allocate(tmp(mo_num, mo_num))
|
||||
label = "Natural"
|
||||
tmp = one_e_dm_mo
|
||||
integer :: i,j,iorb,jorb
|
||||
do i = 1, n_virt_orb
|
||||
iorb = list_virt(i)
|
||||
do j = 1, n_core_inact_act_orb
|
||||
jorb = list_core_inact_act(j)
|
||||
tmp(iorb, jorb) = 0.d0
|
||||
tmp(jorb, iorb) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
call mo_as_svd_vectors_of_mo_matrix_eig(tmp,size(tmp,1),mo_num,mo_num,mo_occ,label)
|
||||
soft_touch mo_occ
|
||||
end
|
||||
|
||||
subroutine save_natural_mos_no_ov_rot
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
|
||||
! the |MO| basis
|
||||
END_DOC
|
||||
call set_natorb_no_ov_rot
|
||||
call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
|
||||
call orthonormalize_mos
|
||||
call save_mos
|
||||
end
|
||||
|
||||
subroutine save_natural_mos
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -384,6 +415,14 @@ END_PROVIDER
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta
|
||||
END_DOC
|
||||
one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
subroutine get_occupation_from_dets(istate,occupation)
|
||||
implicit none
|
||||
|
65
src/determinants/dipole_moments.irp.f
Normal file
65
src/determinants/dipole_moments.irp.f
Normal file
@ -0,0 +1,65 @@
|
||||
BEGIN_PROVIDER [double precision, z_dipole_moment, (N_states)]
|
||||
&BEGIN_PROVIDER [double precision, y_dipole_moment, (N_states)]
|
||||
&BEGIN_PROVIDER [double precision, x_dipole_moment, (N_states)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! blablabla
|
||||
END_DOC
|
||||
integer :: ipoint,istate,i,j
|
||||
double precision :: weight, r(3)
|
||||
double precision :: cpu0,cpu1,nuclei_part_z,nuclei_part_y,nuclei_part_x
|
||||
|
||||
call cpu_time(cpu0)
|
||||
z_dipole_moment = 0.d0
|
||||
y_dipole_moment = 0.d0
|
||||
x_dipole_moment = 0.d0
|
||||
do istate = 1, N_states
|
||||
do i = 1, mo_num
|
||||
z_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) * mo_dipole_z(i,i)
|
||||
y_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) * mo_dipole_y(i,i)
|
||||
x_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) * mo_dipole_x(i,i)
|
||||
do j = i+1, mo_num
|
||||
z_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) * mo_dipole_z(j,i)
|
||||
y_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) * mo_dipole_y(j,i)
|
||||
x_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) * mo_dipole_x(j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'electron part for z_dipole = ',z_dipole_moment
|
||||
print*,'electron part for y_dipole = ',y_dipole_moment
|
||||
print*,'electron part for x_dipole = ',x_dipole_moment
|
||||
|
||||
nuclei_part_z = 0.d0
|
||||
nuclei_part_y = 0.d0
|
||||
nuclei_part_x = 0.d0
|
||||
do i = 1,nucl_num
|
||||
nuclei_part_z += nucl_charge(i) * nucl_coord(i,3)
|
||||
nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
|
||||
nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
|
||||
enddo
|
||||
print*,'nuclei part for z_dipole = ',nuclei_part_z
|
||||
print*,'nuclei part for y_dipole = ',nuclei_part_y
|
||||
print*,'nuclei part for x_dipole = ',nuclei_part_x
|
||||
|
||||
do istate = 1, N_states
|
||||
z_dipole_moment(istate) += nuclei_part_z
|
||||
y_dipole_moment(istate) += nuclei_part_y
|
||||
x_dipole_moment(istate) += nuclei_part_x
|
||||
enddo
|
||||
|
||||
call cpu_time(cpu1)
|
||||
print*,'Time to provide the dipole moment :',cpu1-cpu0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine print_z_dipole_moment_only
|
||||
implicit none
|
||||
print*, ''
|
||||
print*, ''
|
||||
print*, '****************************************'
|
||||
print*, 'z_dipole_moment = ',z_dipole_moment
|
||||
print*, '****************************************'
|
||||
end
|
@ -27,3 +27,33 @@
|
||||
psi_energy_h_core(i) = psi_energy_h_core(i) * accu
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, v_ne_psi_energy, (N_states) ]
|
||||
implicit none
|
||||
integer :: i
|
||||
integer :: j,k
|
||||
double precision :: tmp(mo_num,mo_num),mono_ints(mo_num,mo_num)
|
||||
BEGIN_DOC
|
||||
! v_ne_psi_energy = $\langle \Psi | v_ne |\Psi \rangle$
|
||||
!
|
||||
! computed using the :c:data:`one_e_dm_mo_alpha` +
|
||||
! :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
|
||||
END_DOC
|
||||
v_ne_psi_energy = 0.d0
|
||||
do i = 1, N_states
|
||||
do j = 1, mo_num
|
||||
do k = 1, mo_num
|
||||
v_ne_psi_energy(i) += mo_integrals_n_e(k,j) * (one_e_dm_mo_alpha(k,j,i) + one_e_dm_mo_beta(k,j,i))
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
double precision :: accu
|
||||
do i = 1, N_states
|
||||
accu = 0.d0
|
||||
do j = 1, mo_num
|
||||
accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
|
||||
enddo
|
||||
accu = (elec_alpha_num + elec_beta_num ) / accu
|
||||
v_ne_psi_energy(i) = v_ne_psi_energy(i) * accu
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
@ -37,13 +37,15 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b)
|
||||
rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
|
||||
x = -d2*rs
|
||||
if(dabs(x).lt.50.d0)then
|
||||
g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
|
||||
! g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
|
||||
g0_UEG_mu_inf= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x)
|
||||
else
|
||||
g0_UEG_mu_inf= 0.d0
|
||||
endif
|
||||
else
|
||||
g0_UEG_mu_inf= 0.d0
|
||||
endif
|
||||
g0_UEG_mu_inf = max(g0_UEG_mu_inf,1.d-14)
|
||||
|
||||
end
|
||||
|
||||
|
@ -120,43 +120,41 @@
|
||||
!$OMP END PARALLEL DO
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
|
||||
implicit none
|
||||
!
|
||||
! aos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
|
||||
!
|
||||
! k = 1 : x, k= 2, y, k 3, z
|
||||
integer :: i,j,m
|
||||
do m = 1, 3
|
||||
do i = 1, n_points_final_grid
|
||||
do j = 1, ao_num
|
||||
aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_in_r_array(j,i,m)
|
||||
enddo
|
||||
enddo
|
||||
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)]
|
||||
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_bis, (n_points_final_grid,ao_num,3)]
|
||||
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
|
||||
! Transposed gradients
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,k
|
||||
integer :: i,j,m
|
||||
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)
|
||||
double precision :: aos_grad_array(3,ao_num)
|
||||
do m = 1, 3
|
||||
do j = 1, ao_num
|
||||
do i = 1, n_points_final_grid
|
||||
aos_grad_in_r_array_transp_bis(i,j,m) = aos_grad_in_r_array(j,i,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_3, (3,n_points_final_grid,ao_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transposed gradients
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,m
|
||||
double precision :: aos_array(ao_num), r(3)
|
||||
double precision :: aos_grad_array(3,ao_num)
|
||||
do m = 1, 3
|
||||
do j = 1, ao_num
|
||||
do i = 1, n_points_final_grid
|
||||
aos_grad_in_r_array_transp_3(m,i,j) = aos_grad_in_r_array(j,i,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
@ -110,6 +110,62 @@ end
|
||||
grad_dm_b *= 2.d0
|
||||
end
|
||||
|
||||
subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
|
||||
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
|
||||
! * 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
|
||||
!
|
||||
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 :: grad_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)
|
||||
|
||||
call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
|
||||
do i = 1, ao_num
|
||||
do j = 1, 3
|
||||
aos_grad_array(i,j) = grad_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)
|
||||
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
||||
|
||||
! 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)
|
||||
! aos_grad_array_bis = \rho_ao * aos_grad_array
|
||||
enddo
|
||||
grad_dm_a *= 2.d0
|
||||
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)
|
||||
|
@ -79,7 +79,7 @@
|
||||
END_DOC
|
||||
integer :: m
|
||||
integer :: i,j
|
||||
mos_grad_in_r_array = 0.d0
|
||||
mos_grad_in_r_array_tranp = 0.d0
|
||||
do i = 1, n_points_final_grid
|
||||
do j = 1, mo_num
|
||||
do m = 1, 3
|
||||
@ -89,6 +89,24 @@
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_bis, (n_points_final_grid,mo_num,3)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transposed gradients
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,m
|
||||
do m = 1, 3
|
||||
do j = 1, mo_num
|
||||
do i = 1, n_points_final_grid
|
||||
mos_grad_in_r_array_transp_bis(i,j,m) = mos_grad_in_r_array(j,i,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
|
||||
&BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
|
||||
implicit none
|
||||
@ -115,8 +133,6 @@
|
||||
BEGIN_DOC
|
||||
! mos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of ith mo on the jth grid point
|
||||
!
|
||||
! mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplacian of jth mo on the ith grid point
|
||||
!
|
||||
! k = 1 : x, k= 2, y, k 3, z
|
||||
END_DOC
|
||||
integer :: m
|
||||
@ -127,3 +143,41 @@
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER[double precision, mos_lapl_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! mos_lapl_in_r_array_transp(i,j,k) = value of the kth component of the laplient of jth mo on the ith grid point
|
||||
!
|
||||
! k = 1 : x, k= 2, y, k 3, z
|
||||
END_DOC
|
||||
integer :: m
|
||||
integer :: i,j
|
||||
mos_lapl_in_r_array_tranp = 0.d0
|
||||
do i = 1, n_points_final_grid
|
||||
do j = 1, mo_num
|
||||
do m = 1, 3
|
||||
mos_lapl_in_r_array_tranp(m,j,i) = mos_lapl_in_r_array(j,i,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_3, (3,n_points_final_grid,mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Transposed gradients
|
||||
!
|
||||
END_DOC
|
||||
integer :: i,j,m
|
||||
double precision :: mos_array(mo_num), r(3)
|
||||
double precision :: mos_grad_array(3,mo_num)
|
||||
do m = 1, 3
|
||||
do j = 1, mo_num
|
||||
do i = 1, n_points_final_grid
|
||||
mos_grad_in_r_array_transp_3(m,i,j) = mos_grad_in_r_array(j,i,m)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
@ -3,6 +3,7 @@
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! \Delta_{state-specific}. \Psi
|
||||
! Diagonal element is divided by 2 because Delta = D + D^t
|
||||
END_DOC
|
||||
|
||||
integer :: i,ii,k,j, l
|
||||
|
@ -1,3 +1,4 @@
|
||||
cipsi
|
||||
davidson_undressed
|
||||
selectors_full
|
||||
generators_full
|
||||
|
@ -12,18 +12,18 @@ subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
|
||||
implicit none
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: mos_array(mo_num)
|
||||
double precision, intent(out) :: mos_grad_array(mo_num,3)
|
||||
double precision, intent(out) :: mos_grad_array(3,mo_num)
|
||||
integer :: i,j,k
|
||||
double precision :: aos_array(ao_num),aos_grad_array(ao_num,3)
|
||||
double precision :: aos_array(ao_num),aos_grad_array(3,ao_num)
|
||||
call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
|
||||
mos_array=0d0
|
||||
mos_grad_array=0d0
|
||||
do j = 1, mo_num
|
||||
do k=1, ao_num
|
||||
mos_array(j) += mo_coef(k,j)*aos_array(k)
|
||||
mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1)
|
||||
mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2)
|
||||
mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3)
|
||||
mos_grad_array(1,j) += mo_coef(k,j)*aos_grad_array(1,k)
|
||||
mos_grad_array(2,j) += mo_coef(k,j)*aos_grad_array(2,k)
|
||||
mos_grad_array(3,j) += mo_coef(k,j)*aos_grad_array(3,k)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
@ -33,9 +33,9 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
|
||||
implicit none
|
||||
double precision, intent(in) :: r(3)
|
||||
double precision, intent(out) :: mos_array(mo_num)
|
||||
double precision, intent(out) :: mos_grad_array(mo_num,3),mos_lapl_array(mo_num,3)
|
||||
double precision, intent(out) :: mos_grad_array(3,mo_num),mos_lapl_array(3,mo_num)
|
||||
integer :: i,j,k
|
||||
double precision :: aos_array(ao_num),aos_grad_array(ao_num,3),aos_lapl_array(ao_num,3)
|
||||
double precision :: aos_array(ao_num),aos_grad_array(3,ao_num),aos_lapl_array(3,ao_num)
|
||||
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
|
||||
mos_array = 0.d0
|
||||
mos_grad_array = 0.d0
|
||||
@ -43,12 +43,12 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
|
||||
do j = 1, mo_num
|
||||
do k=1, ao_num
|
||||
mos_array(j) += mo_coef(k,j) * aos_array(k)
|
||||
mos_grad_array(j,1) += mo_coef(k,j) * aos_grad_array(k,1)
|
||||
mos_grad_array(j,2) += mo_coef(k,j) * aos_grad_array(k,2)
|
||||
mos_grad_array(j,3) += mo_coef(k,j) * aos_grad_array(k,3)
|
||||
mos_lapl_array(j,1) += mo_coef(k,j) * aos_lapl_array(k,1)
|
||||
mos_lapl_array(j,2) += mo_coef(k,j) * aos_lapl_array(k,2)
|
||||
mos_lapl_array(j,3) += mo_coef(k,j) * aos_lapl_array(k,3)
|
||||
mos_grad_array(1,j) += mo_coef(k,j) * aos_grad_array(1,k)
|
||||
mos_grad_array(2,j) += mo_coef(k,j) * aos_grad_array(2,k)
|
||||
mos_grad_array(3,j) += mo_coef(k,j) * aos_grad_array(3,k)
|
||||
mos_lapl_array(1,j) += mo_coef(k,j) * aos_lapl_array(1,k)
|
||||
mos_lapl_array(2,j) += mo_coef(k,j) * aos_lapl_array(2,k)
|
||||
mos_lapl_array(3,j) += mo_coef(k,j) * aos_lapl_array(3,k)
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
@ -10,5 +10,5 @@ subroutine hcore_guess
|
||||
size(mo_one_e_integrals,2),label,1,.false.)
|
||||
call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
|
||||
call save_mos
|
||||
SOFT_TOUCH mo_coef mo_label
|
||||
TOUCH mo_coef mo_label
|
||||
end
|
||||
|
@ -1,4 +1,3 @@
|
||||
|
||||
BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, core_energy_erf]
|
||||
core_energy_erf = 0.d0
|
||||
do i = 1, n_core_orb
|
||||
j = list_core(i)
|
||||
core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j)
|
||||
core_energy_erf += mo_two_e_int_erf_jj(j,j)
|
||||
do k = i+1, n_core_orb
|
||||
l = list_core(k)
|
||||
core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))
|
||||
|
@ -51,6 +51,13 @@ end
|
||||
|
||||
|
||||
subroutine four_idx_novvvv
|
||||
print*,'********'
|
||||
print*,'********'
|
||||
print*,'********'
|
||||
print*,'WARNING :: Using four_idx_novvvv, and we are not sure that this routine is not bugged ...'
|
||||
print*,'********'
|
||||
print*,'********'
|
||||
print*,'********'
|
||||
use map_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
@ -296,6 +296,8 @@ end
|
||||
! If true, the excitation is banned in the selection. Useful with local MOs.
|
||||
END_DOC
|
||||
banned_excitation = .False.
|
||||
use_banned_excitation = .False.
|
||||
|
||||
integer :: i,j, icount
|
||||
integer(key_kind) :: idx
|
||||
double precision :: tmp
|
||||
|
@ -50,7 +50,8 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
|
||||
call cpu_time(cpu_1)
|
||||
|
||||
if(no_vvvv_integrals)then
|
||||
call four_idx_novvvv
|
||||
! call four_idx_novvvv
|
||||
call four_idx_novvvv_old
|
||||
else
|
||||
call add_integrals_to_map(full_ijkl_bitmask_4)
|
||||
endif
|
||||
|
88
src/mo_two_e_ints/no_vvvv.irp.f
Normal file
88
src/mo_two_e_ints/no_vvvv.irp.f
Normal file
@ -0,0 +1,88 @@
|
||||
|
||||
subroutine four_idx_novvvv_old
|
||||
use map_module
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Retransform MO integrals for next CAS-SCF step
|
||||
END_DOC
|
||||
integer(bit_kind) :: mask_ijkl(N_int,4)
|
||||
integer(bit_kind) :: mask_ijk(N_int,3)
|
||||
|
||||
print*,'Using partial transformation'
|
||||
print*,'It will not transform all integrals with at least 3 indices within the virtuals'
|
||||
integer :: i,j,k,l
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
|
||||
! (core+inact+act) ^ 4
|
||||
! <ii|ii>
|
||||
print*, ''
|
||||
print*, '<ii|ii>'
|
||||
do i = 1,N_int
|
||||
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map(mask_ijkl)
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!!
|
||||
! (core+inact+act) ^ 2 (virt) ^2
|
||||
! <iv|iv> = J_iv
|
||||
print*, ''
|
||||
print*, '<iv|iv>'
|
||||
do i = 1,N_int
|
||||
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,2) = virt_bitmask(i,1)
|
||||
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map(mask_ijkl)
|
||||
|
||||
! (core+inact+act) ^ 2 (virt) ^2
|
||||
! <ii|vv> = (iv|iv)
|
||||
print*, ''
|
||||
print*, '<ii|vv>'
|
||||
do i = 1,N_int
|
||||
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,3) = virt_bitmask(i,1)
|
||||
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map(mask_ijkl)
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
|
||||
! if(.not.no_vvv_integrals)then
|
||||
print*, ''
|
||||
print*, '<rv|sv> and <rv|vs>'
|
||||
do i = 1,N_int
|
||||
mask_ijk(i,1) = virt_bitmask(i,1)
|
||||
mask_ijk(i,2) = virt_bitmask(i,1)
|
||||
mask_ijk(i,3) = virt_bitmask(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map_three_indices(mask_ijk)
|
||||
! endif
|
||||
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!!
|
||||
! (core+inact+act) ^ 3 (virt) ^1
|
||||
! <iv|ii>
|
||||
print*, ''
|
||||
print*, '<iv|ii>'
|
||||
do i = 1,N_int
|
||||
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map(mask_ijkl)
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!!
|
||||
! (core+inact+act) ^ 1 (virt) ^3
|
||||
! <iv|vv>
|
||||
! if(.not.no_ivvv_integrals)then
|
||||
print*, ''
|
||||
print*, '<iv|vv>'
|
||||
do i = 1,N_int
|
||||
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,2) = virt_bitmask(i,1)
|
||||
mask_ijkl(i,3) = virt_bitmask(i,1)
|
||||
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map_no_exit_34(mask_ijkl)
|
||||
end
|
@ -6,7 +6,7 @@ size: (becke_numerical_grid.n_points_final_grid,determinants.n_states)
|
||||
|
||||
[mu_of_r_potential]
|
||||
type: character*(32)
|
||||
doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated]
|
||||
doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated | pure_act]
|
||||
interface: ezfio, provider, ocaml
|
||||
default: hf
|
||||
|
||||
|
@ -76,7 +76,11 @@ BEGIN_PROVIDER [integer, n_basis_orb]
|
||||
!
|
||||
! It corresponds to all MOs except those defined as "deleted"
|
||||
END_DOC
|
||||
n_basis_orb = n_all_but_del_orb
|
||||
if(mu_of_r_potential == "pure_act")then
|
||||
n_basis_orb = n_act_orb
|
||||
else
|
||||
n_basis_orb = n_all_but_del_orb
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
|
||||
@ -89,9 +93,15 @@ BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
|
||||
! It corresponds to all MOs except those defined as "deleted"
|
||||
END_DOC
|
||||
integer :: i
|
||||
do i = 1, n_all_but_del_orb
|
||||
list_basis(i) = list_all_but_del_orb(i)
|
||||
enddo
|
||||
if(mu_of_r_potential == "pure_act")then
|
||||
do i = 1, n_act_orb
|
||||
list_basis(i) = list_act(i)
|
||||
enddo
|
||||
else
|
||||
do i = 1, n_all_but_del_orb
|
||||
list_basis(i) = list_all_but_del_orb(i)
|
||||
enddo
|
||||
endif
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_final_grid)]
|
||||
|
@ -9,6 +9,7 @@ BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max
|
||||
END_DOC
|
||||
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
|
||||
double precision :: get_two_e_integral
|
||||
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
|
||||
do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1
|
||||
m = list_valence_orb_for_hf(orb_m,1)
|
||||
do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2
|
||||
|
@ -235,6 +235,7 @@ BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act
|
||||
END_DOC
|
||||
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
|
||||
double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
|
||||
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
|
||||
do orb_m = 1, n_act_orb ! electron 1
|
||||
m = list_act(orb_m)
|
||||
do orb_n = 1, n_act_orb ! electron 2
|
||||
@ -264,6 +265,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_ina
|
||||
END_DOC
|
||||
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
|
||||
double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
|
||||
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
|
||||
do orb_m = 1, n_act_orb ! electron 1
|
||||
m = list_act(orb_m)
|
||||
do orb_n = 1, n_inact_orb ! electron 2
|
||||
@ -293,6 +295,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
|
||||
END_DOC
|
||||
integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
|
||||
double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
|
||||
PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals
|
||||
do orb_m = 1, n_inact_orb ! electron 1
|
||||
m = list_inact(orb_m)
|
||||
do orb_n = 1, n_inact_orb ! electron 2
|
||||
|
@ -26,7 +26,7 @@
|
||||
do ipoint = 1, n_points_final_grid
|
||||
if(mu_of_r_potential.EQ."hf")then
|
||||
mu_of_r_prov(ipoint,istate) = mu_of_r_hf(ipoint)
|
||||
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
|
||||
else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
|
||||
mu_of_r_prov(ipoint,istate) = mu_of_r_psi_cas(ipoint,istate)
|
||||
else
|
||||
print*,'you requested the following mu_of_r_potential'
|
||||
@ -148,3 +148,4 @@
|
||||
mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -50,3 +50,10 @@ type: logical
|
||||
doc: If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
[no_oa_or_av_opt]
|
||||
type: logical
|
||||
doc: If true, you set to zero all Fock elements between the orbital set to active and all the other orbitals
|
||||
interface: ezfio,provider,ocaml
|
||||
default: False
|
||||
|
||||
|
@ -31,6 +31,27 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
if(no_oa_or_av_opt)then
|
||||
do i = 1, n_act_orb
|
||||
iorb = list_act(i)
|
||||
do j = 1, n_inact_orb
|
||||
jorb = list_inact(j)
|
||||
F(iorb,jorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_virt_orb
|
||||
jorb = list_virt(j)
|
||||
F(iorb,jorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_core_orb
|
||||
jorb = list_core(j)
|
||||
F(iorb,jorb) = 0.d0
|
||||
F(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
! Insert level shift here
|
||||
do i = elec_beta_num+1, elec_alpha_num
|
||||
|
@ -92,6 +92,27 @@
|
||||
enddo
|
||||
endif
|
||||
|
||||
if(no_oa_or_av_opt)then
|
||||
do i = 1, n_act_orb
|
||||
iorb = list_act(i)
|
||||
do j = 1, n_inact_orb
|
||||
jorb = list_inact(j)
|
||||
Fock_matrix_mo(iorb,jorb) = 0.d0
|
||||
Fock_matrix_mo(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_virt_orb
|
||||
jorb = list_virt(j)
|
||||
Fock_matrix_mo(iorb,jorb) = 0.d0
|
||||
Fock_matrix_mo(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
do j = 1, n_core_orb
|
||||
jorb = list_core(j)
|
||||
Fock_matrix_mo(iorb,jorb) = 0.d0
|
||||
Fock_matrix_mo(jorb,iorb) = 0.d0
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
78
src/tools/fcidump_pyscf.irp.f
Normal file
78
src/tools/fcidump_pyscf.irp.f
Normal file
@ -0,0 +1,78 @@
|
||||
program fcidump
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Produce a regular `FCIDUMP` file from the |MOs| stored in the |EZFIO|
|
||||
! directory.
|
||||
!
|
||||
! To specify an active space, the class of the |MOs| have to set in the
|
||||
! |EZFIO| directory (see :ref:`qp_set_mo_class`).
|
||||
!
|
||||
! The :ref:`fcidump` program supports 3 types of |MO| classes :
|
||||
!
|
||||
! * the *core* orbitals which are always doubly occupied in the
|
||||
! calculation
|
||||
!
|
||||
! * the *deleted* orbitals that are never occupied in the calculation
|
||||
!
|
||||
! * the *active* orbitals that are occupied with a varying number of
|
||||
! electrons
|
||||
!
|
||||
END_DOC
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
output=trim(ezfio_filename)//'.FCIDUMP'
|
||||
i_unit_output = getUnitAndOpen(output,'w')
|
||||
|
||||
integer :: i,j,k,l
|
||||
integer :: i1,j1,k1,l1
|
||||
integer :: i2,j2,k2,l2
|
||||
integer*8 :: m
|
||||
character*(2), allocatable :: A(:)
|
||||
|
||||
write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, &
|
||||
', MS2=', (elec_alpha_num-elec_beta_num), ','
|
||||
allocate (A(n_act_orb))
|
||||
A = '1,'
|
||||
write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb)
|
||||
write(i_unit_output,*) 'ISYM=0,'
|
||||
write(i_unit_output,*) '&end'
|
||||
deallocate(A)
|
||||
|
||||
integer(key_kind), allocatable :: keys(:)
|
||||
double precision, allocatable :: values(:)
|
||||
integer(cache_map_size_kind) :: n_elements, n_elements_max
|
||||
PROVIDE mo_two_e_integrals_in_map
|
||||
|
||||
double precision :: get_two_e_integral, integral
|
||||
|
||||
do l=1,n_act_orb
|
||||
l1 = list_act(l)
|
||||
do k=1,n_act_orb
|
||||
k1 = list_act(k)
|
||||
do j=l,n_act_orb
|
||||
j1 = list_act(j)
|
||||
do i=k,n_act_orb
|
||||
i1 = list_act(i)
|
||||
if (i1>=j1) then
|
||||
integral = get_two_e_integral(i1,j1,k1,l1,mo_integrals_map)
|
||||
if (dabs(integral) > mo_integrals_threshold) then
|
||||
write(i_unit_output,*) integral, i,k,j,l
|
||||
endif
|
||||
end if
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
do j=1,n_act_orb
|
||||
j1 = list_act(j)
|
||||
do i=j,n_act_orb
|
||||
i1 = list_act(i)
|
||||
integral = mo_one_e_integrals(i1,j1) + core_fock_operator(i1,j1)
|
||||
if (dabs(integral) > mo_integrals_threshold) then
|
||||
write(i_unit_output,*) integral, i,j,0,0
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
write(i_unit_output,*) core_energy, 0, 0, 0, 0
|
||||
end
|
3
src/tools/hcore_guess.irp.f
Normal file
3
src/tools/hcore_guess.irp.f
Normal file
@ -0,0 +1,3 @@
|
||||
program hcore_guess_prog
|
||||
call hcore_guess
|
||||
end
|
5
src/tools/huckel_guess.irp.f
Normal file
5
src/tools/huckel_guess.irp.f
Normal file
@ -0,0 +1,5 @@
|
||||
program pouet
|
||||
implicit none
|
||||
call huckel_guess
|
||||
|
||||
end
|
5
src/tools/print_dipole.irp.f
Normal file
5
src/tools/print_dipole.irp.f
Normal file
@ -0,0 +1,5 @@
|
||||
program print_dipole
|
||||
implicit none
|
||||
call print_z_dipole_moment_only
|
||||
|
||||
end
|
11
src/tools/print_var_energy.irp.f
Normal file
11
src/tools/print_var_energy.irp.f
Normal file
@ -0,0 +1,11 @@
|
||||
program print_var_energy
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
implicit none
|
||||
print*,'psi_energy = ',psi_energy
|
||||
end
|
25
src/tools/save_natorb_no_ov_rot.irp.f
Normal file
25
src/tools/save_natorb_no_ov_rot.irp.f
Normal file
@ -0,0 +1,25 @@
|
||||
program save_natorb
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Save natural |MOs| into the |EZFIO|.
|
||||
!
|
||||
! This program reads the wave function stored in the |EZFIO| directory,
|
||||
! extracts the corresponding natural orbitals and setd them as the new
|
||||
! |MOs|.
|
||||
!
|
||||
! If this is a multi-state calculation, the density matrix that produces
|
||||
! the natural orbitals is obtained from an average of the density
|
||||
! matrices of each state with the corresponding
|
||||
! :option:`determinants state_average_weight`
|
||||
END_DOC
|
||||
read_wf = .True.
|
||||
touch read_wf
|
||||
call save_natural_mos_no_ov_rot
|
||||
call save_ref_determinant
|
||||
call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
|
||||
call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
|
||||
call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
|
||||
call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
|
||||
call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
|
||||
end
|
||||
|
@ -1,45 +1,21 @@
|
||||
[two_rdm_ab_disk]
|
||||
type: double precision
|
||||
doc: active part of the two body rdm alpha/beta stored on disk
|
||||
interface: ezfio
|
||||
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
|
||||
|
||||
[io_two_body_rdm_ab]
|
||||
type: Disk_access
|
||||
doc: Read/Write the active part of the two-body rdm for alpha/beta electrons from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[two_rdm_aa_disk]
|
||||
type: double precision
|
||||
doc: active part of the two body rdm alpha/alpha stored on disk
|
||||
interface: ezfio
|
||||
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
|
||||
|
||||
[io_two_body_rdm_aa]
|
||||
type: Disk_access
|
||||
doc: Read/Write the active part of the two-body rdm for alpha/alpha electrons from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[two_rdm_bb_disk]
|
||||
type: double precision
|
||||
doc: active part of the two body rdm beta/beta stored on disk
|
||||
interface: ezfio
|
||||
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
|
||||
|
||||
[io_two_body_rdm_bb]
|
||||
type: Disk_access
|
||||
doc: Read/Write the active part of the two-body rdm for beta/beta electrons from/to disk [ Write | Read | None ]
|
||||
interface: ezfio,provider,ocaml
|
||||
default: None
|
||||
|
||||
[two_rdm_spin_trace_disk]
|
||||
type: double precision
|
||||
doc: active part of the two body rdm spin trace stored on disk
|
||||
interface: ezfio
|
||||
size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
|
||||
|
||||
[io_two_body_rdm_spin_trace]
|
||||
type: Disk_access
|
||||
doc: Read/Write the active part of the two-body rdm for spin trace electrons from/to disk [ Write | Read | None ]
|
||||
|
@ -22,6 +22,8 @@
|
||||
END_DOC
|
||||
integer :: ispin
|
||||
double precision :: wall_1, wall_2
|
||||
character*(128) :: name_file
|
||||
name_file = 'act_2_rdm_ab_mo'
|
||||
! condition for alpha/beta spin
|
||||
print*,''
|
||||
print*,'Providing act_2_rdm_ab_mo '
|
||||
@ -31,13 +33,13 @@
|
||||
call wall_time(wall_1)
|
||||
if(read_two_body_rdm_ab)then
|
||||
print*,'Reading act_2_rdm_ab_mo from disk ...'
|
||||
call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
|
||||
call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_ab_mo,name_file)
|
||||
else
|
||||
call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
endif
|
||||
if(write_two_body_rdm_ab)then
|
||||
print*,'Writing act_2_rdm_ab_mo on disk ...'
|
||||
call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
|
||||
call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_ab_mo,name_file)
|
||||
call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
|
||||
endif
|
||||
call wall_time(wall_2)
|
||||
@ -63,18 +65,20 @@
|
||||
! condition for alpha/beta spin
|
||||
print*,''
|
||||
print*,'Providing act_2_rdm_aa_mo '
|
||||
character*(128) :: name_file
|
||||
name_file = 'act_2_rdm_aa_mo'
|
||||
ispin = 1
|
||||
act_2_rdm_aa_mo = 0.d0
|
||||
call wall_time(wall_1)
|
||||
if(read_two_body_rdm_aa)then
|
||||
print*,'Reading act_2_rdm_aa_mo from disk ...'
|
||||
call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
|
||||
call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_aa_mo,name_file)
|
||||
else
|
||||
call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
endif
|
||||
if(write_two_body_rdm_aa)then
|
||||
print*,'Writing act_2_rdm_aa_mo on disk ...'
|
||||
call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
|
||||
call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_aa_mo,name_file)
|
||||
call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
|
||||
endif
|
||||
|
||||
@ -101,18 +105,20 @@
|
||||
! condition for beta/beta spin
|
||||
print*,''
|
||||
print*,'Providing act_2_rdm_bb_mo '
|
||||
character*(128) :: name_file
|
||||
name_file = 'act_2_rdm_bb_mo'
|
||||
ispin = 2
|
||||
act_2_rdm_bb_mo = 0.d0
|
||||
call wall_time(wall_1)
|
||||
if(read_two_body_rdm_bb)then
|
||||
print*,'Reading act_2_rdm_bb_mo from disk ...'
|
||||
call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
|
||||
call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_bb_mo,name_file)
|
||||
else
|
||||
call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
endif
|
||||
if(write_two_body_rdm_bb)then
|
||||
print*,'Writing act_2_rdm_bb_mo on disk ...'
|
||||
call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
|
||||
call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_bb_mo,name_file)
|
||||
call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
|
||||
endif
|
||||
|
||||
@ -138,18 +144,20 @@
|
||||
! condition for beta/beta spin
|
||||
print*,''
|
||||
print*,'Providing act_2_rdm_spin_trace_mo '
|
||||
character*(128) :: name_file
|
||||
name_file = 'act_2_rdm_spin_trace_mo'
|
||||
ispin = 4
|
||||
act_2_rdm_spin_trace_mo = 0.d0
|
||||
call wall_time(wall_1)
|
||||
if(read_two_body_rdm_spin_trace)then
|
||||
print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
|
||||
call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
|
||||
call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_spin_trace_mo,name_file)
|
||||
else
|
||||
call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
endif
|
||||
if(write_two_body_rdm_spin_trace)then
|
||||
print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
|
||||
call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
|
||||
call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_spin_trace_mo,name_file)
|
||||
call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
|
||||
endif
|
||||
|
||||
|
@ -15,7 +15,7 @@ subroutine routine_active_only
|
||||
double precision :: wee_aa_st_av, rdm_aa_st_av
|
||||
double precision :: wee_bb_st_av, rdm_bb_st_av
|
||||
double precision :: wee_ab_st_av, rdm_ab_st_av
|
||||
double precision :: wee_tot_st_av, rdm_tot_st_av
|
||||
double precision :: wee_tot_st_av, rdm_tot_st_av,spin_trace
|
||||
double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
|
||||
|
||||
wee_ab = 0.d0
|
||||
@ -38,6 +38,27 @@ subroutine routine_active_only
|
||||
provide act_2_rdm_ab_mo act_2_rdm_aa_mo act_2_rdm_bb_mo act_2_rdm_spin_trace_mo
|
||||
provide state_av_act_2_rdm_ab_mo state_av_act_2_rdm_aa_mo
|
||||
provide state_av_act_2_rdm_bb_mo state_av_act_2_rdm_spin_trace_mo
|
||||
i = 1
|
||||
j = 2
|
||||
! print*,'testing stuffs'
|
||||
! istate = 1
|
||||
! print*,'alpha/beta'
|
||||
! print*,'',j,i,j,i
|
||||
! print*,act_2_rdm_ab_mo(j,i,j,i,istate)
|
||||
! print*,'',i,j,i,j
|
||||
! print*,act_2_rdm_ab_mo(i,j,i,j,istate)
|
||||
! print*,'alpha/alpha'
|
||||
! print*,'',j,i,j,i
|
||||
! print*,act_2_rdm_aa_mo(j,i,j,i,istate)
|
||||
! print*,'',i,j,i,j
|
||||
! print*,act_2_rdm_aa_mo(i,j,i,j,istate)
|
||||
! print*,'spin_trace'
|
||||
! print*,'',j,i,j,i
|
||||
! print*,act_2_rdm_spin_trace_mo(j,i,j,i,istate)
|
||||
! print*,'',i,j,i,j
|
||||
! print*,act_2_rdm_spin_trace_mo(i,j,i,j,istate)
|
||||
! stop
|
||||
!
|
||||
print*,'**************************'
|
||||
print*,'**************************'
|
||||
do istate = 1, N_states
|
||||
@ -51,6 +72,19 @@ subroutine routine_active_only
|
||||
korb = list_act(k)
|
||||
do l = 1, n_act_orb
|
||||
lorb = list_act(l)
|
||||
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)).gt.1.d-10)then
|
||||
print*,'Error in act_2_rdm_spin_trace_mo'
|
||||
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l) - act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
|
||||
print*,i,j,k,l
|
||||
print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(j,i,l,k,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate))
|
||||
endif
|
||||
|
||||
if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate)).gt.1.d-10)then
|
||||
print*,'Error in act_2_rdm_spin_trace_mo'
|
||||
print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate),istate).gt.1.d-10"
|
||||
print*,i,j,k,l
|
||||
print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(k,l,i,j,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate))
|
||||
endif
|
||||
|
||||
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
|
||||
|
||||
@ -59,7 +93,18 @@ subroutine routine_active_only
|
||||
rdmaa = act_2_rdm_aa_mo(l,k,j,i,istate)
|
||||
rdmbb = act_2_rdm_bb_mo(l,k,j,i,istate)
|
||||
rdmtot = act_2_rdm_spin_trace_mo(l,k,j,i,istate)
|
||||
spin_trace = rdmaa + rdmbb + rdmab
|
||||
|
||||
if(dabs(rdmtot- spin_trace).gt.1.d-10)then
|
||||
print*,'Error in non state average !!!!'
|
||||
print*,l,k,j,i
|
||||
print*,lorb,korb,jorb,iorb
|
||||
print*,spin_trace,rdmtot,dabs(spin_trace - rdmtot)
|
||||
print*,'rdmab,rdmaa,rdmbb'
|
||||
print*, rdmab,rdmaa,rdmbb
|
||||
|
||||
endif
|
||||
|
||||
|
||||
wee_ab(istate) += vijkl * rdmab
|
||||
wee_aa(istate) += vijkl * rdmaa
|
||||
@ -71,8 +116,8 @@ subroutine routine_active_only
|
||||
enddo
|
||||
enddo
|
||||
wee_aa_st_av_2 += wee_aa(istate) * state_average_weight(istate)
|
||||
wee_bb_st_av_2 += wee_aa(istate) * state_average_weight(istate)
|
||||
wee_ab_st_av_2 += wee_aa(istate) * state_average_weight(istate)
|
||||
wee_bb_st_av_2 += wee_bb(istate) * state_average_weight(istate)
|
||||
wee_ab_st_av_2 += wee_ab(istate) * state_average_weight(istate)
|
||||
wee_tot_st_av_2 += wee_tot(istate) * state_average_weight(istate)
|
||||
wee_tot_st_av_3 += psi_energy_two_e(istate) * state_average_weight(istate)
|
||||
print*,''
|
||||
@ -87,7 +132,6 @@ subroutine routine_active_only
|
||||
print*,'Full energy '
|
||||
print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
|
||||
enddo
|
||||
|
||||
wee_aa_st_av = 0.d0
|
||||
wee_bb_st_av = 0.d0
|
||||
wee_ab_st_av = 0.d0
|
||||
@ -103,10 +147,30 @@ subroutine routine_active_only
|
||||
|
||||
vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)
|
||||
|
||||
if(dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10)then
|
||||
print*,'Error in state_av_act_2_rdm_spin_trace_mo'
|
||||
print*,"dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
|
||||
print*,i,j,k,l
|
||||
print*,state_av_act_2_rdm_spin_trace_mo(i,j,k,l),state_av_act_2_rdm_spin_trace_mo(j,i,l,k),dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k))
|
||||
endif
|
||||
|
||||
if(dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j)).gt.1.d-10)then
|
||||
print*,'Error in state_av_act_2_rdm_spin_trace_mo'
|
||||
print*,"dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j)).gt.1.d-10"
|
||||
print*,i,j,k,l
|
||||
print*,state_av_act_2_rdm_spin_trace_mo(i,j,k,l),state_av_act_2_rdm_spin_trace_mo(k,l,i,j),dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j))
|
||||
endif
|
||||
|
||||
rdm_aa_st_av = state_av_act_2_rdm_aa_mo(l,k,j,i)
|
||||
rdm_bb_st_av = state_av_act_2_rdm_bb_mo(l,k,j,i)
|
||||
rdm_ab_st_av = state_av_act_2_rdm_ab_mo(l,k,j,i)
|
||||
spin_trace = rdm_aa_st_av + rdm_bb_st_av + rdm_ab_st_av
|
||||
rdm_tot_st_av = state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
|
||||
if(dabs(spin_trace - rdm_tot_st_av).gt.1.d-10)then
|
||||
print*,'Error !!!!'
|
||||
print*,l,k,j,i
|
||||
print*,spin_trace,rdm_tot_st_av,dabs(spin_trace - rdm_tot_st_av)
|
||||
endif
|
||||
|
||||
wee_aa_st_av += vijkl * rdm_aa_st_av
|
||||
wee_bb_st_av += vijkl * rdm_bb_st_av
|
||||
|
29
src/two_body_rdm/io_two_rdm.irp.f
Normal file
29
src/two_body_rdm/io_two_rdm.irp.f
Normal file
@ -0,0 +1,29 @@
|
||||
subroutine write_array_two_rdm(n_orb,nstates,array_tmp,name_file)
|
||||
implicit none
|
||||
integer, intent(in) :: n_orb,nstates
|
||||
character*(128), intent(in) :: name_file
|
||||
double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,nstates)
|
||||
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
PROVIDE ezfio_filename
|
||||
output=trim(ezfio_filename)//'/work/'//trim(name_file)
|
||||
i_unit_output = getUnitAndOpen(output,'W')
|
||||
write(i_unit_output)array_tmp
|
||||
close(unit=i_unit_output)
|
||||
end
|
||||
|
||||
subroutine read_array_two_rdm(n_orb,nstates,array_tmp,name_file)
|
||||
implicit none
|
||||
character*(128) :: output
|
||||
integer :: i_unit_output,getUnitAndOpen
|
||||
integer, intent(in) :: n_orb,nstates
|
||||
character*(128), intent(in) :: name_file
|
||||
double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,N_states)
|
||||
PROVIDE ezfio_filename
|
||||
output=trim(ezfio_filename)//'/work/'//trim(name_file)
|
||||
i_unit_output = getUnitAndOpen(output,'R')
|
||||
read(i_unit_output)array_tmp
|
||||
close(unit=i_unit_output)
|
||||
end
|
||||
|
@ -119,7 +119,11 @@
|
||||
call wall_time(wall_1)
|
||||
double precision :: wall_1, wall_2
|
||||
print*,'providing state_av_act_2_rdm_spin_trace_mo '
|
||||
call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
state_av_act_2_rdm_spin_trace_mo = state_av_act_2_rdm_ab_mo &
|
||||
+ state_av_act_2_rdm_aa_mo &
|
||||
+ state_av_act_2_rdm_bb_mo
|
||||
|
||||
! call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
|
||||
|
||||
call wall_time(wall_2)
|
||||
print*,'Time to provide state_av_act_2_rdm_spin_trace_mo',wall_2 - wall_1
|
||||
|
@ -61,14 +61,24 @@
|
||||
! Therefore you don't necessayr have symmetry between electron 1 and 2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate)
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate)
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
|
||||
else if (alpha_alpha)then
|
||||
do i = 1, n_occ_ab(1)
|
||||
i1 = occ(i,1)
|
||||
@ -259,12 +269,20 @@
|
||||
if(alpha_beta)then
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate) * phase
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = p2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = p2
|
||||
keys(4,nkeys) = p1
|
||||
else if(spin_trace)then
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
@ -278,10 +296,10 @@
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = p1
|
||||
keys(2,nkeys) = p2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = p2
|
||||
keys(4,nkeys) = p1
|
||||
endif
|
||||
end
|
||||
|
||||
@ -356,12 +374,20 @@
|
||||
h2 = list_orb_reverse(h2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate) * phase
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
@ -377,12 +403,20 @@
|
||||
h2 = list_orb_reverse(h2)
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = c_1(istate) * phase
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
do istate = 1, N_st
|
||||
values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
|
||||
enddo
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
enddo
|
||||
endif
|
||||
else if(spin_trace)then
|
||||
|
@ -60,11 +60,18 @@
|
||||
! If alpha/beta, electron 1 is alpha, electron 2 is beta
|
||||
! Therefore you don't necessayr have symmetry between electron 1 and 2
|
||||
nkeys += 1
|
||||
values(nkeys) = c_1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = h1
|
||||
enddo
|
||||
enddo
|
||||
else if (alpha_alpha)then
|
||||
@ -236,11 +243,17 @@
|
||||
p2 = list_orb_reverse(p2)
|
||||
if(alpha_beta)then
|
||||
nkeys += 1
|
||||
values(nkeys) = c_1 * phase
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = p2
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = p2
|
||||
keys(4,nkeys) = p1
|
||||
else if(spin_trace)then
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
@ -250,10 +263,10 @@
|
||||
keys(4,nkeys) = p2
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = p1
|
||||
keys(2,nkeys) = p2
|
||||
keys(3,nkeys) = h1
|
||||
keys(4,nkeys) = h2
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = p2
|
||||
keys(4,nkeys) = p1
|
||||
endif
|
||||
end
|
||||
|
||||
@ -327,11 +340,17 @@
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
nkeys += 1
|
||||
values(nkeys) = c_1 * phase
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
enddo
|
||||
else
|
||||
! Mono beta
|
||||
@ -346,11 +365,17 @@
|
||||
if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
|
||||
h2 = list_orb_reverse(h2)
|
||||
nkeys += 1
|
||||
values(nkeys) = c_1 * phase
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = h1
|
||||
keys(2,nkeys) = h2
|
||||
keys(3,nkeys) = p1
|
||||
keys(4,nkeys) = h2
|
||||
nkeys += 1
|
||||
values(nkeys) = 0.5d0 * c_1 * phase
|
||||
keys(1,nkeys) = h2
|
||||
keys(2,nkeys) = h1
|
||||
keys(3,nkeys) = h2
|
||||
keys(4,nkeys) = p1
|
||||
enddo
|
||||
endif
|
||||
else if(spin_trace)then
|
||||
|
@ -3,6 +3,7 @@ integer, parameter :: SIMD_vector = 32
|
||||
integer, parameter :: N_int_max = 32
|
||||
|
||||
double precision, parameter :: pi = dacos(-1.d0)
|
||||
double precision, parameter :: inv_pi = 1.d0/dacos(-1.d0)
|
||||
double precision, parameter :: sqpi = dsqrt(dacos(-1.d0))
|
||||
double precision, parameter :: pi_5_2 = 34.9868366552d0
|
||||
double precision, parameter :: dfour_pi = 4.d0*dacos(-1.d0)
|
||||
|
@ -30,7 +30,11 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
|
||||
ab = alpha * beta
|
||||
d_AB = (A_center - B_center) * (A_center - B_center)
|
||||
P_center = (alpha * A_center + beta * B_center) * p_inv
|
||||
fact_k = exp(-ab*p_inv * d_AB)
|
||||
if(dabs(ab*p_inv * d_AB).lt.50.d0)then
|
||||
fact_k = exp(-ab*p_inv * d_AB)
|
||||
else
|
||||
fact_k = 0.d0
|
||||
endif
|
||||
|
||||
! Recenter the polynomials P_a and P_b on x
|
||||
!DIR$ FORCEINLINE
|
||||
@ -51,6 +55,10 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
|
||||
! fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
|
||||
! * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
|
||||
! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
|
||||
!
|
||||
! WARNING ::: IF fact_k is too smal then:
|
||||
! returns a "s" function centered in zero
|
||||
! with an inifinite exponent and a zero polynom coef
|
||||
END_DOC
|
||||
implicit none
|
||||
include 'constants.include.F'
|
||||
@ -78,6 +86,13 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
|
||||
!DIR$ FORCEINLINE
|
||||
call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
|
||||
if (fact_k < thresh) then
|
||||
! IF fact_k is too smal then:
|
||||
! returns a "s" function centered in zero
|
||||
! with an inifinite exponent and a zero polynom coef
|
||||
P_center = 0.d0
|
||||
p = 1.d+15
|
||||
P_new = 0.d0
|
||||
iorder = 0
|
||||
fact_k = 0.d0
|
||||
return
|
||||
endif
|
||||
|
@ -1589,9 +1589,9 @@ subroutine restore_symmetry(m,n,A,LDA,thresh)
|
||||
thresh2 = dsqrt(thresh)
|
||||
call nullify_small_elements(m,n,A,LDA,thresh)
|
||||
|
||||
if (.not.restore_symm) then
|
||||
return
|
||||
endif
|
||||
! if (.not.restore_symm) then
|
||||
! return
|
||||
! endif
|
||||
|
||||
! TODO: Costs O(n^4), but can be improved to (2 n^2 * log(n)):
|
||||
! - copy all values in a 1D array
|
||||
|
@ -15,10 +15,10 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
|
||||
call give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_p,iorder_p,alpha,&
|
||||
beta,power_A,power_B,A_center,B_center,dim)
|
||||
|
||||
! if(fact_p.lt.0.000001d0)then
|
||||
! overlap_gaussian_x = 0.d0
|
||||
! return
|
||||
! endif
|
||||
if(fact_p.lt.1.d-20)then
|
||||
overlap_gaussian_x = 0.d0
|
||||
return
|
||||
endif
|
||||
|
||||
overlap_gaussian_x = 0.d0
|
||||
integer :: i
|
||||
@ -53,13 +53,13 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
|
||||
integer :: iorder_p(3)
|
||||
|
||||
call give_explicit_poly_and_gaussian(P_new,P_center,p,fact_p,iorder_p,alpha,beta,power_A,power_B,A_center,B_center,dim)
|
||||
! if(fact_p.lt.1d-20)then
|
||||
! overlap_x = 0.d0
|
||||
! overlap_y = 0.d0
|
||||
! overlap_z = 0.d0
|
||||
! overlap = 0.d0
|
||||
! return
|
||||
! endif
|
||||
if(fact_p.lt.1d-20)then
|
||||
overlap_x = 1.d-10
|
||||
overlap_y = 1.d-10
|
||||
overlap_z = 1.d-10
|
||||
overlap = 1.d-10
|
||||
return
|
||||
endif
|
||||
integer :: nmax
|
||||
double precision :: F_integral
|
||||
nmax = maxval(iorder_p)
|
||||
|
@ -1,3 +1,15 @@
|
||||
double precision function derf_mu_x(mu,x)
|
||||
implicit none
|
||||
include 'utils/constants.include.F'
|
||||
double precision, intent(in) :: mu,x
|
||||
if(dabs(x).gt.1.d-6)then
|
||||
derf_mu_x = derf(mu * x)/x
|
||||
else
|
||||
derf_mu_x = inv_sq_pi * 2.d0 * mu * (1.d0 - mu*mu*x*x/3.d0)
|
||||
endif
|
||||
end
|
||||
|
||||
|
||||
double precision function binom_func(i,j)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -288,12 +300,12 @@ subroutine wall_time(t)
|
||||
end
|
||||
|
||||
BEGIN_PROVIDER [ integer, nproc ]
|
||||
use omp_lib
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Number of current OpenMP threads
|
||||
END_DOC
|
||||
|
||||
integer :: omp_get_num_threads
|
||||
nproc = 1
|
||||
!$OMP PARALLEL
|
||||
!$OMP MASTER
|
||||
|
@ -127,9 +127,9 @@ function zmq_port(ishift)
|
||||
END_DOC
|
||||
integer, intent(in) :: ishift
|
||||
character*(8) :: zmq_port
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(zmq_port,'(I8)') zmq_port_start+ishift
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
zmq_port = adjustl(trim(zmq_port))
|
||||
end
|
||||
|
||||
@ -520,9 +520,9 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket ()
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(name,'(A,I8.8)') trim(name_in)//'.', icount
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
sze = len(trim(name))
|
||||
zmq_state = trim(name)
|
||||
call lowercase(name,sze)
|
||||
@ -586,9 +586,9 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
|
||||
integer, save :: icount=0
|
||||
|
||||
icount = icount+1
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(name,'(A,I8.8)') trim(name_in)//'.', icount
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
sze = len(trim(name))
|
||||
call lowercase(name,sze)
|
||||
if (name /= zmq_state) then
|
||||
@ -710,9 +710,9 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
|
||||
|
||||
disconnect_from_taskserver_state = -1
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(message,*) 'disconnect '//trim(state), worker_id
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
sze = min(510,len(trim(message)))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
@ -789,9 +789,9 @@ integer function zmq_abort(zmq_to_qp_run_socket)
|
||||
character*(512) :: message
|
||||
zmq_abort = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(message,*) 'abort '
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
|
||||
sze = len(trim(message))
|
||||
@ -833,9 +833,9 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
|
||||
|
||||
task_done_to_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
@ -868,11 +868,11 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
|
||||
|
||||
tasks_done_to_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
allocate(character(LEN=64+n_tasks*12) :: message)
|
||||
write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))'
|
||||
write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks)
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
|
||||
@ -914,9 +914,9 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
|
||||
|
||||
get_task_from_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(message,*) 'get_task '//trim(zmq_state), worker_id
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
|
||||
@ -977,9 +977,9 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
|
||||
|
||||
get_tasks_from_taskserver = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
sze = len(trim(message))
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
|
||||
@ -1079,9 +1079,9 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
|
||||
|
||||
zmq_delete_task = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(message,*) 'del_task ', zmq_state, task_id
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
if (rc /= len(trim(message))) then
|
||||
zmq_delete_task = -1
|
||||
@ -1121,9 +1121,9 @@ integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending
|
||||
endif
|
||||
zmq_delete_task_async_send = 0
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(message,*) 'del_task ', zmq_state, task_id
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
if (rc /= len(trim(message))) then
|
||||
zmq_delete_task_async_send = -1
|
||||
@ -1181,10 +1181,10 @@ integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n
|
||||
|
||||
allocate(character(LEN=64+n_tasks*12) :: message)
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
|
||||
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
@ -1230,10 +1230,10 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_task
|
||||
|
||||
allocate(character(LEN=64+n_tasks*12) :: message)
|
||||
|
||||
!$OMP CRITICAL(write)
|
||||
!$OMP CRITICAL
|
||||
write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
|
||||
write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
|
||||
!$OMP END CRITICAL(write)
|
||||
!$OMP END CRITICAL
|
||||
|
||||
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
|
@ -2,7 +2,7 @@
|
||||
# Stage 1
|
||||
|
||||
# Configure QP2
|
||||
./configure --install all --config ./config/travis.cfg || exit -1
|
||||
./configure --download all --install all --config ./config/travis.cfg || exit -1
|
||||
|
||||
# Create cache
|
||||
cd ../
|
||||
|
Loading…
Reference in New Issue
Block a user