mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 20:34:58 +01:00
GitHub
commit
959757c09b
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
|
||||
[submodule "external/qp2-dependencies"]
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||||
path = external/qp2-dependencies
|
||||
url = https://github.com/QuantumPackage/qp2-dependencies.git
|
||||
|
||||
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.
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||||
|
||||
Running this script will also tell you which external dependencies are missing
|
||||
and need to be installed.
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||||
|
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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|.
|
||||
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
|
||||
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
|
||||
- `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
|
||||
|
||||
@ -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
|
||||
* docopt
|
||||
* resultsFile
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@ -111,19 +109,21 @@ Example:
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||||
|
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.. note::
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||||
|
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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
|
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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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||||
|
||||
So just enter the proposition of the |QP| and press enter.
|
||||
So just enter the proposition of the |QP| and press enter.
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||||
|
||||
|
||||
If the :command:`configure` executable fails to install a specific dependency
|
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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|.
|
||||
|
||||
|
||||
Before doing anything below, try to install the packages with your package manager
|
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|
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@ -83,9 +83,7 @@
|
||||
- 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
|
||||
|
||||
|
||||
|
||||
|
||||
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
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eval set -- "$TEMP"
|
||||
|
||||
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
||||
@ -18,20 +18,6 @@ export CC=gcc
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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"
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||||
|
||||
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 "${QP_ROOT}"/external/
|
||||
tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
|
||||
echo "" | faketty ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
|
||||
echo n | faketty ./ocaml-bundle/configure.sh "${QP_ROOT}"
|
||||
echo "" | faketty ./ocaml-bundle/compile.sh "${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."
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
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 0e1ca91313e4b6ba3ea042b6378c3ff483781fb1
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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