mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-12 22:53:29 +01:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
d90eb54b24
3
.gitmodules
vendored
3
.gitmodules
vendored
@ -4,3 +4,6 @@
|
||||
[submodule "external/irpf90"]
|
||||
path = external/irpf90
|
||||
url = https://gitlab.com/scemama/irpf90.git
|
||||
[submodule "external/qp2-dependencies"]
|
||||
path = external/qp2-dependencies
|
||||
url = https://github.com/QuantumPackage/qp2-dependencies.git
|
||||
|
4
AUTHORS
4
AUTHORS
@ -4,12 +4,14 @@
|
||||
- Thomas Applencourt
|
||||
- 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
|
||||
- Jean-Paul Malrieu
|
||||
- Julien Paquier
|
||||
|
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*.
|
||||
*Quantum Package*. It will also initialize the git submodules that are
|
||||
required, and tell you which external dependencies are missing and need to be
|
||||
installed. The required dependencies are located in the
|
||||
`external/qp2-dependencies` directory, such that once QP is configured the
|
||||
internet connection is not needed any more.
|
||||
|
||||
Running this script will also tell you which external dependencies are missing
|
||||
and need to be installed.
|
||||
|
||||
When all dependencies have been installed, ( the :command:`configure` will tell you)
|
||||
source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
|
||||
When all dependencies have been installed, (the :command:`configure` will
|
||||
inform you) source the :file:`quantum_package.rc` in order to load all
|
||||
environment variables and compile the |QP|.
|
||||
|
||||
Now all the requirements are met, you can compile the programs using
|
||||
|
||||
@ -51,8 +53,6 @@ Requirements
|
||||
- |ZeroMQ| : networking library
|
||||
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
|
||||
- |OCaml| compiler with |OPAM| package manager
|
||||
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
|
||||
- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
|
||||
- |Ninja| : a parallel build system
|
||||
- |pkg-config| : a tool which returns information about installed libraries
|
||||
|
||||
@ -95,9 +95,7 @@ The following packages are supported by the :command:`configure` installer:
|
||||
* zeromq
|
||||
* f77zmq
|
||||
* gmp
|
||||
* libcap
|
||||
* bwrap
|
||||
* ocaml ( :math:`\approx` 10 minutes)
|
||||
* ocaml (:math:`\approx` 5 minutes)
|
||||
* ezfio
|
||||
* docopt
|
||||
* resultsFile
|
||||
@ -111,19 +109,21 @@ Example:
|
||||
|
||||
.. note::
|
||||
|
||||
When installing the ocaml package, you will be asked the location of where it should be installed.
|
||||
A safe option is to enter the path proposed by the |QP|:
|
||||
When installing the ocaml package, you will be asked the location of where
|
||||
it should be installed. A safe option is to enter the path proposed by the
|
||||
|QP|:
|
||||
|
||||
QP>> Please install it here: /your_quantum_package_directory/bin
|
||||
QP>> Please install it here: /your_quantum_package_directory/bin
|
||||
|
||||
So just enter the proposition of the |QP| and press enter.
|
||||
So just enter the proposition of the |QP| and press enter.
|
||||
|
||||
|
||||
If the :command:`configure` executable fails to install a specific dependency
|
||||
-----------------------------------------------------------------------------
|
||||
|
||||
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|.
|
||||
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|.
|
||||
|
||||
|
||||
Before doing anything below, try to install the packages with your package manager
|
||||
|
@ -30,6 +30,7 @@
|
||||
- Fixed bug in DIIS
|
||||
- Fixed bug in molden (Au -> Angs)
|
||||
- Fixed bug with non-contiguous MOs in active space and deleter MOs
|
||||
- Complete network-free installation
|
||||
|
||||
*** User interface
|
||||
|
||||
@ -83,9 +84,7 @@
|
||||
- Added LIB file to add extra libs in plugin
|
||||
- Using Intel IPP for sorting when using Intel compiler
|
||||
- Removed parallelism in sorting
|
||||
|
||||
ao_one_e_integral_zero
|
||||
banned_excitations
|
||||
- Compute banned_excitations from exchange integrals to accelerate with local MOs
|
||||
|
||||
|
||||
|
||||
|
@ -120,6 +120,7 @@ def write_ezfio(res, filename):
|
||||
exponent = []
|
||||
|
||||
res.convert_to_cartesian()
|
||||
|
||||
# ~#~#~#~#~#~#~ #
|
||||
# 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=' ')
|
||||
# ~#~#~#~ #
|
||||
# I n i t #
|
||||
# ~#~#~#~ #
|
||||
|
||||
coefficient = []
|
||||
exponent = []
|
||||
|
||||
# ~#~#~#~#~#~#~ #
|
||||
# P a r s i n g #
|
||||
# ~#~#~#~#~#~#~ #
|
||||
|
||||
nbasis = 0
|
||||
nucl_center = []
|
||||
curr_center = -1
|
||||
nucl_shell_num = []
|
||||
ang_mom = []
|
||||
nshell = 0
|
||||
shell_prim_index = [1]
|
||||
shell_prim_num = []
|
||||
for b in res.basis:
|
||||
s = b.sym
|
||||
if str.count(s, "y") + str.count(s, "x") == 0:
|
||||
c = b.center
|
||||
nshell += 1
|
||||
if c != curr_center:
|
||||
curr_center = c
|
||||
nucl_center.append(nbasis+1)
|
||||
nucl_shell_num.append(nshell)
|
||||
nshell = 0
|
||||
nbasis += 1
|
||||
coefficient += b.coef[:len(b.prim)]
|
||||
exponent += [p.expo for p in b.prim]
|
||||
ang_mom.append(str.count(s, "z"))
|
||||
shell_prim_index.append(len(exponent)+1)
|
||||
shell_prim_num.append(len(b.prim))
|
||||
|
||||
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 _
|
||||
# | | (_) _> |_) (_| _> | _>
|
||||
|
184
configure
vendored
184
configure
vendored
@ -3,7 +3,7 @@
|
||||
# Quantum Package configuration script
|
||||
#
|
||||
|
||||
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
|
||||
TEMP=$(getopt -o d:c:i:h -l download:,config:,install:,help -n $0 -- "$@") || exit 1
|
||||
eval set -- "$TEMP"
|
||||
|
||||
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
||||
@ -18,20 +18,6 @@ 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
|
||||
@ -82,7 +68,6 @@ function execute () {
|
||||
}
|
||||
|
||||
PACKAGES=""
|
||||
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
|
||||
|
||||
while true ; do
|
||||
case "$1" in
|
||||
@ -134,16 +119,6 @@ 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 $2"
|
||||
echo ""
|
||||
}
|
||||
|
||||
function not_found() {
|
||||
echo 'not_found'
|
||||
}
|
||||
@ -176,6 +151,10 @@ function find_dir() {
|
||||
fi
|
||||
}
|
||||
|
||||
# Make program believe stdin is a tty
|
||||
function faketty() {
|
||||
script -qfc "$(printf "%q " "$@")" /dev/null
|
||||
}
|
||||
|
||||
# Install IRPF90 if needed
|
||||
IRPF90=$(find_exe irpf90)
|
||||
@ -205,7 +184,7 @@ 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 +192,9 @@ 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
|
||||
|
||||
|
||||
@ -224,70 +202,31 @@ 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
|
||||
tar --gunzip --extract --file qp2-dependencies/f77_zmq-4.2.5.tar.gz
|
||||
cd f77_zmq-*
|
||||
export ZMQ_H="\$QP_ROOT"/include/zmq.h
|
||||
make
|
||||
@ -299,71 +238,28 @@ 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 +268,27 @@ 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 +307,6 @@ 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 +325,6 @@ 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 ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||
|
||||
|
@ -34,9 +34,9 @@ export PATH=$(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 ae9397c3b4e689a487fdd4b1425af5f519d3ea82
|
@ -31,7 +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
|
||||
|
||||
|
||||
|
@ -37,26 +37,58 @@ 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)
|
||||
@ -137,25 +167,28 @@ 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)
|
||||
|
@ -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
|
||||
|
@ -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')
|
||||
|
||||
|
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, |