mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 05:31:48 +02:00
Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
This commit is contained in:
commit
2541f1c38f
3
.gitmodules
vendored
3
.gitmodules
vendored
@ -4,3 +4,6 @@
|
|||||||
[submodule "external/irpf90"]
|
[submodule "external/irpf90"]
|
||||||
path = external/irpf90
|
path = external/irpf90
|
||||||
url = https://gitlab.com/scemama/irpf90.git
|
url = https://gitlab.com/scemama/irpf90.git
|
||||||
|
[submodule "external/qp2-dependencies"]
|
||||||
|
path = external/qp2-dependencies
|
||||||
|
url = https://github.com/QuantumPackage/qp2-dependencies.git
|
||||||
|
30
INSTALL.rst
30
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
|
This script will create the :file:`quantum_package.rc` bash script, which
|
||||||
sets all the environment variables required for the normal operation of the
|
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
|
When all dependencies have been installed, (the :command:`configure` will
|
||||||
and need to be installed.
|
inform 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 tell 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
|
Now all the requirements are met, you can compile the programs using
|
||||||
|
|
||||||
@ -51,8 +53,6 @@ Requirements
|
|||||||
- |ZeroMQ| : networking library
|
- |ZeroMQ| : networking library
|
||||||
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
|
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
|
||||||
- |OCaml| compiler with |OPAM| package manager
|
- |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
|
- |Ninja| : a parallel build system
|
||||||
- |pkg-config| : a tool which returns information about installed libraries
|
- |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
|
* zeromq
|
||||||
* f77zmq
|
* f77zmq
|
||||||
* gmp
|
* gmp
|
||||||
* libcap
|
* ocaml (:math:`\approx` 5 minutes)
|
||||||
* bwrap
|
|
||||||
* ocaml ( :math:`\approx` 10 minutes)
|
|
||||||
* ezfio
|
* ezfio
|
||||||
* docopt
|
* docopt
|
||||||
* resultsFile
|
* resultsFile
|
||||||
@ -111,8 +109,9 @@ Example:
|
|||||||
|
|
||||||
.. note::
|
.. note::
|
||||||
|
|
||||||
When installing the ocaml package, you will be asked the location of where it should be installed.
|
When installing the ocaml package, you will be asked the location of where
|
||||||
A safe option is to enter the path proposed by the |QP|:
|
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
|
||||||
|
|
||||||
@ -122,8 +121,9 @@ Example:
|
|||||||
If the :command:`configure` executable fails to install a specific dependency
|
If the :command:`configure` executable fails to install a specific dependency
|
||||||
-----------------------------------------------------------------------------
|
-----------------------------------------------------------------------------
|
||||||
|
|
||||||
If the :command:`configure` executable does not succeed to install a specific dependency,
|
If the :command:`configure` executable does not succeed to install a specific
|
||||||
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
|
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
|
Before doing anything below, try to install the packages with your package manager
|
||||||
|
@ -83,9 +83,7 @@
|
|||||||
- Added LIB file to add extra libs in plugin
|
- Added LIB file to add extra libs in plugin
|
||||||
- Using Intel IPP for sorting when using Intel compiler
|
- Using Intel IPP for sorting when using Intel compiler
|
||||||
- Removed parallelism in sorting
|
- Removed parallelism in sorting
|
||||||
|
- Compute banned_excitations from exchange integrals to accelerate with local MOs
|
||||||
ao_one_e_integral_zero
|
|
||||||
banned_excitations
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
182
configure
vendored
182
configure
vendored
@ -3,7 +3,7 @@
|
|||||||
# Quantum Package configuration script
|
# 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 -- "$TEMP"
|
eval set -- "$TEMP"
|
||||||
|
|
||||||
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
||||||
@ -18,20 +18,6 @@ export CC=gcc
|
|||||||
git submodule init
|
git submodule init
|
||||||
git submodule update
|
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()
|
function help()
|
||||||
{
|
{
|
||||||
cat <<EOF
|
cat <<EOF
|
||||||
@ -82,7 +68,6 @@ function execute () {
|
|||||||
}
|
}
|
||||||
|
|
||||||
PACKAGES=""
|
PACKAGES=""
|
||||||
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
|
|
||||||
|
|
||||||
while true ; do
|
while true ; do
|
||||||
case "$1" in
|
case "$1" in
|
||||||
@ -134,16 +119,6 @@ function success() {
|
|||||||
exit 0
|
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 $2"
|
|
||||||
echo ""
|
|
||||||
}
|
|
||||||
|
|
||||||
function not_found() {
|
function not_found() {
|
||||||
echo 'not_found'
|
echo 'not_found'
|
||||||
}
|
}
|
||||||
@ -176,6 +151,10 @@ function find_dir() {
|
|||||||
fi
|
fi
|
||||||
}
|
}
|
||||||
|
|
||||||
|
# Make program believe stdin is a tty
|
||||||
|
function faketty() {
|
||||||
|
script -qfc "$(printf "%q " "$@")" /dev/null
|
||||||
|
}
|
||||||
|
|
||||||
# Install IRPF90 if needed
|
# Install IRPF90 if needed
|
||||||
IRPF90=$(find_exe irpf90)
|
IRPF90=$(find_exe irpf90)
|
||||||
@ -205,7 +184,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
|||||||
fi
|
fi
|
||||||
|
|
||||||
if [[ ${PACKAGES} = all ]] ; then
|
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
|
fi
|
||||||
|
|
||||||
|
|
||||||
@ -213,10 +192,9 @@ for PACKAGE in ${PACKAGES} ; do
|
|||||||
|
|
||||||
if [[ ${PACKAGE} = ninja ]] ; then
|
if [[ ${PACKAGE} = ninja ]] ; then
|
||||||
|
|
||||||
download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
rm -f "\${QP_ROOT}"/bin/ninja
|
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
|
EOF
|
||||||
|
|
||||||
|
|
||||||
@ -224,70 +202,31 @@ EOF
|
|||||||
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
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
|
cd gmp-6.1.2
|
||||||
./configure --prefix=$QP_ROOT && make -j 8
|
./configure --prefix=$QP_ROOT && make -j 8
|
||||||
make install
|
make -j 8 install
|
||||||
EOF
|
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
|
elif [[ ${PACKAGE} = zeromq ]] ; then
|
||||||
|
|
||||||
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
export CC=gcc
|
export CC=gcc
|
||||||
export CXX=g++
|
export CXX=g++
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file zeromq.tar.gz
|
tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
|
||||||
rm zeromq.tar.gz
|
|
||||||
cd zeromq-*
|
cd zeromq-*
|
||||||
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
|
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
|
||||||
make
|
make -j 8
|
||||||
make install
|
make install
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = f77zmq ]] ; then
|
elif [[ ${PACKAGE} = f77zmq ]] ; then
|
||||||
|
|
||||||
download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file f77_zmq.tar.gz
|
tar --gunzip --extract --file qp2-dependencies/f77_zmq-4.2.5.tar.gz
|
||||||
rm f77_zmq.tar.gz
|
|
||||||
cd f77_zmq-*
|
cd f77_zmq-*
|
||||||
export ZMQ_H="\$QP_ROOT"/include/zmq.h
|
export ZMQ_H="\$QP_ROOT"/include/zmq.h
|
||||||
make
|
make
|
||||||
@ -299,71 +238,28 @@ EOF
|
|||||||
|
|
||||||
elif [[ ${PACKAGE} = ocaml ]] ; then
|
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
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
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 ${OCAML_PACKAGES} || exit 1
|
|
||||||
|
|
||||||
else
|
|
||||||
# Conventional commands
|
|
||||||
execute <<EOF
|
execute <<EOF
|
||||||
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
source "${QP_ROOT}"/quantum_package.rc
|
||||||
"${QP_ROOT}"/external/opam_installer.sh --no-backup
|
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
|
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
|
elif [[ ${PACKAGE} = bse ]] ; then
|
||||||
|
|
||||||
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
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-*
|
pip install -e basis_set_exchange-*
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = zlib ]] ; then
|
elif [[ ${PACKAGE} = zlib ]] ; then
|
||||||
|
|
||||||
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file zlib.tar.gz
|
tar --gunzip --extract --file qp2-dependencies/zlib-1.2.11.tar.gz
|
||||||
rm zlib.tar.gz && \
|
|
||||||
cd zlib-*/
|
cd zlib-*/
|
||||||
./configure --prefix=${QP_ROOT} && \
|
./configure --prefix=${QP_ROOT} && \
|
||||||
make && make install
|
make && make install
|
||||||
@ -372,33 +268,27 @@ EOF
|
|||||||
|
|
||||||
elif [[ ${PACKAGE} = docopt ]] ; then
|
elif [[ ${PACKAGE} = docopt ]] ; then
|
||||||
|
|
||||||
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
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"
|
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
|
||||||
rm --recursive --force -- docopt-*/ docopt.tar.gz
|
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = resultsFile ]] ; then
|
elif [[ ${PACKAGE} = resultsFile ]] ; then
|
||||||
|
|
||||||
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
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/"
|
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
|
||||||
rm --recursive --force resultsFile-* resultsFile.tar.gz
|
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = bats ]] ; then
|
elif [[ ${PACKAGE} = bats ]] ; then
|
||||||
|
|
||||||
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
|
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
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})
|
( 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
|
EOF
|
||||||
|
|
||||||
else
|
else
|
||||||
@ -417,12 +307,6 @@ if [[ ${NINJA} = $(not_found) ]] ; then
|
|||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
IRPF90=$(find_exe irpf90)
|
|
||||||
if [[ ${IRPF90} = $(not_found) ]] ; then
|
|
||||||
error "IRPF90 (irpf90) is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
ZEROMQ=$(find_lib -lzmq)
|
ZEROMQ=$(find_lib -lzmq)
|
||||||
if [[ ${ZEROMQ} = $(not_found) ]] ; then
|
if [[ ${ZEROMQ} = $(not_found) ]] ; then
|
||||||
error "ZeroMQ (zeromq) is not installed."
|
error "ZeroMQ (zeromq) is not installed."
|
||||||
@ -441,24 +325,6 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
|
|||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
LIBCAP=$(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)
|
OCAML=$(find_exe ocaml)
|
||||||
if [[ ${OCAML} = $(not_found) ]] ; then
|
if [[ ${OCAML} = $(not_found) ]] ; then
|
||||||
error "OCaml (ocaml) compiler is not installed."
|
error "OCaml (ocaml) compiler is not installed."
|
||||||
|
@ -4,8 +4,10 @@ if [[ -z $OPAMROOT ]]
|
|||||||
then
|
then
|
||||||
|
|
||||||
# Comment these lines if you have a system-wide OCaml installation
|
# Comment these lines if you have a system-wide OCaml installation
|
||||||
export OPAMROOT=${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
|
fi
|
||||||
source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
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 docopt import docopt
|
||||||
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
|
from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print("source .quantum_package.rc")
|
print("source quantum_package.rc")
|
||||||
raise
|
raise
|
||||||
|
|
||||||
|
|
||||||
|
@ -37,26 +37,58 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
|||||||
integer :: num_A,num_B
|
integer :: num_A,num_B
|
||||||
double precision :: A_center(3),B_center(3),C_center(3)
|
double precision :: A_center(3),B_center(3),C_center(3)
|
||||||
integer :: power_A(3),power_B(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 :: 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 :: thread_num
|
||||||
integer :: omp_get_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
|
ao_pseudo_integrals_local = 0.d0
|
||||||
|
|
||||||
print*, 'Providing the nuclear electron pseudo integrals (local)'
|
print*, 'Providing the nuclear electron pseudo integrals (local)'
|
||||||
|
|
||||||
call wall_time(wall_1)
|
! Dummy iteration for OpenMP
|
||||||
call cpu_time(cpu_1)
|
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
|
thread_num = 0
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
|
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
|
||||||
!$OMP num_A,num_B,Z,c,n_pt_in, &
|
!$OMP num_A,num_B,Z,c, &
|
||||||
!$OMP wall_0,wall_2,thread_num) &
|
!$OMP wall_0,wall_2,thread_num) &
|
||||||
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
|
!$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
|
||||||
!$OMP ao_pseudo_integrals_local,nucl_num,nucl_charge, &
|
!$OMP ao_pseudo_integrals_local,nucl_num,nucl_charge, &
|
||||||
@ -66,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
|
|||||||
!$ thread_num = omp_get_thread_num()
|
!$ thread_num = omp_get_thread_num()
|
||||||
|
|
||||||
wall_0 = wall_1
|
wall_0 = wall_1
|
||||||
!$OMP DO SCHEDULE (guided)
|
!$OMP DO
|
||||||
|
|
||||||
do j = 1, ao_num
|
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)
|
do m=1,ao_prim_num(i)
|
||||||
beta = ao_expo_ordered_transp(m,i)
|
beta = ao_expo_ordered_transp(m,i)
|
||||||
double precision :: c
|
|
||||||
c = 0.d0
|
c = 0.d0
|
||||||
|
|
||||||
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
|
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
|
cycle
|
||||||
endif
|
endif
|
||||||
do k = 1, nucl_num
|
do k = 1, nucl_num
|
||||||
double precision :: Z
|
|
||||||
Z = nucl_charge(k)
|
Z = nucl_charge(k)
|
||||||
|
|
||||||
C_center(1:3) = nucl_coord(k,1:3)
|
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
|
integer :: num_A,num_B
|
||||||
double precision :: A_center(3),B_center(3),C_center(3)
|
double precision :: A_center(3),B_center(3),C_center(3)
|
||||||
integer :: power_A(3),power_B(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 :: Vloc, Vpseudo
|
||||||
integer :: omp_get_thread_num
|
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
|
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
|
ao_pseudo_integrals_non_local = 0.d0
|
||||||
|
|
||||||
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
|
print*, 'Providing the nuclear electron pseudo integrals (non-local)'
|
||||||
|
|
||||||
call wall_time(wall_1)
|
call wall_time(wall_1)
|
||||||
call cpu_time(cpu_1)
|
|
||||||
thread_num = 0
|
thread_num = 0
|
||||||
|
|
||||||
!$OMP PARALLEL &
|
!$OMP PARALLEL &
|
||||||
!$OMP DEFAULT (NONE) &
|
!$OMP DEFAULT (NONE) &
|
||||||
!$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
|
!$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 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 SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
|
||||||
!$OMP ao_pseudo_integrals_non_local,nucl_num,nucl_charge,&
|
!$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)
|
do m=1,ao_prim_num(i)
|
||||||
beta = ao_expo_ordered_transp(m,i)
|
beta = ao_expo_ordered_transp(m,i)
|
||||||
double precision :: c
|
|
||||||
c = 0.d0
|
c = 0.d0
|
||||||
|
|
||||||
if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
|
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
|
endif
|
||||||
|
|
||||||
do k = 1, nucl_num
|
do k = 1, nucl_num
|
||||||
double precision :: Z
|
|
||||||
Z = nucl_charge(k)
|
Z = nucl_charge(k)
|
||||||
|
|
||||||
C_center(1:3) = nucl_coord(k,1:3)
|
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)
|
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)
|
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
|
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
|
Vloc=0.d0
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
@ -1839,7 +1839,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
|
|||||||
m_1 = m+m+1
|
m_1 = m+m+1
|
||||||
nlm = n+m+l
|
nlm = n+m+l
|
||||||
pi=dacos(-1.d0)
|
pi=dacos(-1.d0)
|
||||||
a_over_b_square = (a/b)**2
|
a_over_b_square = (a*a)/(b*b)
|
||||||
|
|
||||||
! First term of the sequence
|
! First term of the sequence
|
||||||
|
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Stage 1
|
# Stage 1
|
||||||
|
|
||||||
# Configure QP2
|
# Configure QP2
|
||||||
./configure --install all --config ./config/travis.cfg || exit -1
|
./configure --download all --install all --config ./config/travis.cfg || exit -1
|
||||||
|
|
||||||
# Create cache
|
# Create cache
|
||||||
cd ../
|
cd ../
|
||||||
|
Loading…
Reference in New Issue
Block a user