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Author | SHA1 | Date | |
---|---|---|---|
5befb6dfe9 | |||
7088c263be |
@ -3,15 +3,12 @@
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|||||||
# URLs
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# URLs
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||||||
######
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######
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||||||
|
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||||||
URL_OPAM ="https://raw.github.com/ocaml/opam/master/shell/opam_installer.sh"
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URL_OPAM ="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
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||||||
URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.6.7.tar.gz"
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URL_IRPF90="https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz"
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||||||
URL_EZFIO ="https://gitlab.com/scemama/EZFIO/-/archive/v1.3.3/EZFIO-v1.3.3.tar.gz"
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URL_EZFIO ="https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz"
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#URL_IRPF90="https://github.com/scemama/irpf90/archive/v1.7.2.tar.gz"
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URL_ZMQ ="http://download.zeromq.org/zeromq-4.1.4.tar.gz"
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URL_ZMQ ="http://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
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URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/4.1.4.tar.gz"
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URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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#URL_ZMQ ="https://github.com/zeromq/libzmq/archive/v4.2.5.tar.gz"
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#URL_F77ZMQ="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
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# Rules
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# Rules
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#######
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#######
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@ -52,8 +49,7 @@ build _build/irpf90.ok ../bin/irpman ../bin/irpf90: install | Downloads/irpf90.t
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target = irpf90
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target = irpf90
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descr = IRPF90
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descr = IRPF90
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|
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#build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
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build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.5 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
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build _build/zmq.ok ../lib/libzmq.a ../lib/libzmq.so.4 ../lib/libzmq.so ../lib/zmq.h ../lib/zmq_utils.h: install | Downloads/zmq.tar.gz
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target = zmq
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target = zmq
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descr = ZeroMQ
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descr = ZeroMQ
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@ -15,8 +15,7 @@ function _install()
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cd -
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cd -
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rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
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rm -f -- "${QMCCHEM_PATH}"/src/ZMQ/f77_zmq.h "${QMCCHEM_PATH}"/lib/libf77zmq.a "${QMCCHEM_PATH}"/lib/libf77zmq.so
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cp "${BUILD}"/libf77zmq.{a,so} ../lib/
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cp "${BUILD}"/libf77zmq.{a,so} ../lib/
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cp "${BUILD}"/f77_zmq.h ../src/ZMQ/
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cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
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# cp "${BUILD}"/f77_zmq_free.h ../src/ZMQ/f77_zmq.h
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return 0
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return 0
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}
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}
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@ -4,7 +4,7 @@ set -u
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set -e
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set -e
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cd .. ; QMCCHEM_PATH="$PWD" ; cd -
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cd .. ; QMCCHEM_PATH="$PWD" ; cd -
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PACKAGES="core cryptokit ocamlfind sexplib" # ppx_sexp_conv"
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PACKAGES="cryptokit ocamlfind sexplib.v0.11.0 ppx_sexp_conv ppx_deriving"
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# return 0 if program version is equal or greater than check version
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# return 0 if program version is equal or greater than check version
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check_version () {
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check_version () {
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@ -53,31 +53,47 @@ source "${QMCCHEM_PATH}"/qmcchemrc
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set -u
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set -u
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cd Downloads
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cd Downloads
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chmod +x opam_installer.sh
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chmod +x opam_installer.sh
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rm --force ${QMCCHEM_PATH}/bin/opam
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if [[ -z "$OPAMROOT" ]] ; then
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export OPAMROOT=${HOME}/.opam
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fi
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if [[ -d "${HOME}"/.opam ]]
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if [[ -d "$OPAMROOT" ]]
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then
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then
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set +e
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set +e
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set +u
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set +u
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source "${HOME}"/.opam/opam-init/init.sh
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source "${OPAMROOT}"/opam-init/init.sh
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set -e
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set -e
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set -u
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set -u
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rm -f ${QMCCHEM_PATH}/bin/opam
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ln -s $(which opam) ${QMCCHEM_PATH}/bin/opam
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fi
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fi
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echo N | ./opam_installer.sh "${QMCCHEM_PATH}"/bin/
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cat << EOF | bash ./opam_installer.sh --no-backup
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${QMCCHEM_PATH}/bin/
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|
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||||||
|
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||||||
|
EOF
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if [[ ! -f "${QMCCHEM_PATH}"/bin/opam ]]
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if [[ ! -f "${QMCCHEM_PATH}"/bin/opam ]]
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then
|
then
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echo "Installation of OPAM failed"
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echo "Installation of OPAM failed"
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exit 2
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exit 2
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fi
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fi
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"${QMCCHEM_PATH}"/bin/opam config setup -a --dot-profile "${QMCCHEM_PATH}"/qmcchemrc
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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${QMCCHEM_PATH}/bin/opam init --verbose --yes --comp=4.07.1 --disable-sandboxing
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touch "${QMCCHEM_PATH}"/bin/opam
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touch "${QMCCHEM_PATH}"/bin/opam
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eval $(${QMCCHEM_PATH}/bin/opam env)
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|
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set +u
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set +u
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export LD_LIBRARY_PATH="${QMCCHEM_PATH}/lib:${LD_LIBRARY_PATH}"
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export LD_LIBRARY_PATH="${QMCCHEM_PATH}/lib:${LD_LIBRARY_PATH}"
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export LIBRARY_PATH="${QMCCHEM_PATH}/lib:${LIBRARY_PATH}"
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export LIBRARY_PATH="${QMCCHEM_PATH}/lib:${LIBRARY_PATH}"
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export C_INCLUDE_PATH="${QMCCHEM_PATH}/lib:${C_INCLUDE_PATH}"
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export C_INCLUDE_PATH="${QMCCHEM_PATH}/lib:${C_INCLUDE_PATH}"
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set -u
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set -u
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opam install ${PACKAGES}
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opam install --unlock-base ${PACKAGES}
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rm "${QMCCHEM_PATH}"/install/_build/ocaml.log
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rm "${QMCCHEM_PATH}"/install/_build/ocaml.log
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exit 0
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exit 0
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|
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|
@ -10,20 +10,11 @@ function _install()
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set -e
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set -e
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set -u
|
set -u
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cd "${BUILD}"
|
cd "${BUILD}"
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./autogen.sh
|
rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION}
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./configure --without-libsodium --prefix=${QMCCHEM_PATH} --disable-libunwind
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./configure --without-libsodium --enable-libunwind=no --prefix="${QMCCHEM_PATH}"
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make -j 8
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make -j 8
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make install
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make install
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cd -
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cd -
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rm -f -- "${QMCCHEM_PATH}"/lib/libzmq.{a,so,so.$LIBVERSION}
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cp "${BUILD}"/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/
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cp "${BUILD}"/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
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# cp "${BUILD}"/src/.libs/libzmq.a "${QMCCHEM_PATH}"/lib/
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# cp "${BUILD}"/src/.libs/libzmq.so "${QMCCHEM_PATH}"/lib/libzmq.so.$LIBVERSION
|
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cp "${BUILD}"/include/{zmq,zmq_utils}.h "${QMCCHEM_PATH}"/lib/
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cd "${QMCCHEM_PATH}"/lib
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ln libzmq.so.$LIBVERSION libzmq.so || cp libzmq.so.$LIBVERSION libzmq.so
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cd -
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return 0
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return 0
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}
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}
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@ -1,3 +1,3 @@
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PKG core cryptokit str ZMQ
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PKG core cryptokit str zmq
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S .
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S .
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|
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|
@ -83,7 +83,7 @@ let hostname = lazy (
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try
|
try
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Unix.gethostname ()
|
Unix.gethostname ()
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with
|
with
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| _ -> "localhost"
|
| _ -> "127.0.0.1"
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)
|
)
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|
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|
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@ -35,7 +35,7 @@ let full_run ?(start_dataserver=true) ezfio_filename =
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if (start_dataserver) then
|
if (start_dataserver) then
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begin
|
begin
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(* Reset socket address in EZFIO *)
|
(* Reset socket address in EZFIO *)
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Ezfio.set_simulation_http_server "tcp://localhost:65534";
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Ezfio.set_simulation_http_server "tcp://127.0.0.1:65534";
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|
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|
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(* Start the data server *)
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(* Start the data server *)
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|
@ -11,8 +11,8 @@ source qmcchemrc
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FCFLAGS="${FCFLAGS} -fPIC"
|
FCFLAGS="${FCFLAGS} -fPIC"
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export IRPF90 FC FCFLAGS AR RANLIB
|
export IRPF90 FC FCFLAGS AR RANLIB
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cd EZFIO
|
cd EZFIO
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rm -f make.config
|
source ../make.config
|
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${NINJA} || exit -1
|
make || exit -1
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||||||
cp lib/libezfio{,_irp}.a ${QMCCHEM_PATH}/lib/ || exit 1
|
cp lib/libezfio{,_irp}.a ${QMCCHEM_PATH}/lib/ || exit 1
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||||||
|
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||||||
|
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@ -26,7 +26,7 @@ then
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|||||||
|
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source ${QMCCHEM_PATH}/make.config
|
source ${QMCCHEM_PATH}/make.config
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||||||
|
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LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt"
|
LIB="${LIB} ${QMCCHEM_PATH}/lib/libezfio_irp.a ${QMCCHEM_PATH}/lib/libf77zmq.a ${QMCCHEM_PATH}/lib/libzmq.a -lstdc++ -lrt -lz"
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SRC="${SRC} ZMQ/f77_zmq_module.f90"
|
SRC="${SRC} ZMQ/f77_zmq_module.f90"
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OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
|
OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
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INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
|
INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
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|
@ -10,7 +10,7 @@ t = """
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&BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk_kahan $D2 ]
|
&BEGIN_PROVIDER [ $T, $X_2_pdmc_block_walk_kahan $D2 ]
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implicit none
|
implicit none
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BEGIN_DOC
|
BEGIN_DOC
|
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! pdMC averages of $X. Computed in E_loc_pdmc_block_walk
|
! PDMC averages of $X. Computed in E_loc_pdmc_block_walk
|
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END_DOC
|
END_DOC
|
||||||
$X_pdmc_block_walk = 0.d0
|
$X_pdmc_block_walk = 0.d0
|
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$X_pdmc_block_walk_kahan = 0.d0
|
$X_pdmc_block_walk_kahan = 0.d0
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@ -34,7 +34,7 @@ END_SHELL
|
|||||||
|
|
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BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk ]
|
BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk ]
|
||||||
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk ]
|
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk ]
|
||||||
&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan, (3) ]
|
&BEGIN_PROVIDER [ double precision, E_loc_pdmc_block_walk_kahan , (3) ]
|
||||||
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk_kahan, (3) ]
|
&BEGIN_PROVIDER [ double precision, E_loc_2_pdmc_block_walk_kahan, (3) ]
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implicit none
|
implicit none
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include '../types.F'
|
include '../types.F'
|
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|
@ -11,7 +11,6 @@ subroutine reconfigure(ipos,w)
|
|||||||
|
|
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tmp = 0.d0
|
tmp = 0.d0
|
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do k=1,walk_num
|
do k=1,walk_num
|
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ipos(k) = k
|
|
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tmp = tmp + w(k)
|
tmp = tmp + w(k)
|
||||||
enddo
|
enddo
|
||||||
dwalk_num = dble(walk_num)/tmp
|
dwalk_num = dble(walk_num)/tmp
|
||||||
|
@ -297,6 +297,10 @@ END_SHELL
|
|||||||
! Reconfiguration
|
! Reconfiguration
|
||||||
integer :: ipos(walk_num)
|
integer :: ipos(walk_num)
|
||||||
|
|
||||||
|
do k=1,walk_num
|
||||||
|
ipos(k) = k
|
||||||
|
enddo
|
||||||
|
call dsort(srmc_weight,ipos,walk_num)
|
||||||
call reconfigure(ipos,srmc_weight)
|
call reconfigure(ipos,srmc_weight)
|
||||||
|
|
||||||
do k=1,walk_num
|
do k=1,walk_num
|
||||||
|
@ -152,7 +152,6 @@ END_SHELL
|
|||||||
|
|
||||||
double precision :: factor
|
double precision :: factor
|
||||||
factor = 1.d0/block_weight
|
factor = 1.d0/block_weight
|
||||||
SOFT_TOUCH block_weight
|
|
||||||
BEGIN_SHELL [ /usr/bin/env python2 ]
|
BEGIN_SHELL [ /usr/bin/env python2 ]
|
||||||
from properties import *
|
from properties import *
|
||||||
t = """
|
t = """
|
||||||
@ -165,7 +164,7 @@ for p in properties:
|
|||||||
print t.replace("$X",p[1])
|
print t.replace("$X",p[1])
|
||||||
END_SHELL
|
END_SHELL
|
||||||
|
|
||||||
SOFT_TOUCH elec_coord_full
|
SOFT_TOUCH elec_coord_full block_weight
|
||||||
|
|
||||||
END_PROVIDER
|
END_PROVIDER
|
||||||
|
|
||||||
|
@ -3,24 +3,24 @@ double precision function qmc_ranf()
|
|||||||
! generators', Math. of Comput., 68, 261-269.
|
! generators', Math. of Comput., 68, 261-269.
|
||||||
implicit none
|
implicit none
|
||||||
integer*8 :: b(2)
|
integer*8 :: b(2)
|
||||||
b(1) = ISHFT( IEOR( ISHFT(seed(1),1), seed(1)), -53)
|
b(1) = SHIFTR( IEOR( ISHFT(seed(1),1), seed(1)), 53)
|
||||||
b(2) = ISHFT( IAND(seed(1),-2_8), 10)
|
b(2) = SHIFTL( IAND(seed(1),-2_8), 10)
|
||||||
seed(1) = IEOR( b(2), b(1))
|
seed(1) = IEOR( b(2), b(1))
|
||||||
|
|
||||||
b(1) = ISHFT( IEOR( ISHFT(seed(2),24), seed(2)), -50)
|
b(1) = SHIFTR( IEOR( ISHFT(seed(2),24), seed(2)), 50)
|
||||||
b(2) = ISHFT( IAND(seed(2),-512_8), 5)
|
b(2) = SHIFTL( IAND(seed(2),-512_8), 5)
|
||||||
seed(2) = IEOR( b(2), b(1))
|
seed(2) = IEOR( b(2), b(1))
|
||||||
|
|
||||||
b(1) = ISHFT( IEOR( ISHFT(seed(3),3), seed(3)), -23)
|
b(1) = SHIFTR( IEOR( ISHFT(seed(3),3), seed(3)), 23)
|
||||||
b(2) = ISHFT( IAND(seed(3),-4096_8), 29)
|
b(2) = SHIFTL( IAND(seed(3),-4096_8), 29)
|
||||||
seed(3) = IEOR( b(2), b(1))
|
seed(3) = IEOR( b(2), b(1))
|
||||||
|
|
||||||
b(1) = ISHFT( IEOR( ISHFT(seed(4),5), seed(4)), -24)
|
b(1) = SHIFTR( IEOR( ISHFT(seed(4),5), seed(4)), 24)
|
||||||
b(2) = ISHFT( IAND(seed(4),-131072_8), 23)
|
b(2) = SHIFTL( IAND(seed(4),-131072_8), 23)
|
||||||
seed(4) = IEOR( b(2), b(1))
|
seed(4) = IEOR( b(2), b(1))
|
||||||
|
|
||||||
b(1) = ISHFT( IEOR( ISHFT(seed(5),3), seed(5)), -33)
|
b(1) = SHIFTR( IEOR( ISHFT(seed(5),3), seed(5)), 33)
|
||||||
b(2) = ISHFT( IAND(seed(5),-8388608_8), 8)
|
b(2) = SHIFTL( IAND(seed(5),-8388608_8), 8)
|
||||||
seed(5) = IEOR( b(2), b(1))
|
seed(5) = IEOR( b(2), b(1))
|
||||||
|
|
||||||
qmc_ranf = IEOR( IEOR( IEOR( IEOR(seed(1),seed(2)), seed(3)), &
|
qmc_ranf = IEOR( IEOR( IEOR( IEOR(seed(1),seed(2)), seed(3)), &
|
||||||
@ -54,7 +54,7 @@ BEGIN_PROVIDER [ integer*8, seed, (5) ]
|
|||||||
double precision :: r
|
double precision :: r
|
||||||
integer*8 :: pid8
|
integer*8 :: pid8
|
||||||
read(current_PID,*) pid8
|
read(current_PID,*) pid8
|
||||||
pid8 = iand( ishft(pid8, 32), pid8)
|
pid8 = iand( shiftl(pid8, 32), pid8)
|
||||||
do i=1,12
|
do i=1,12
|
||||||
clock(i) = i
|
clock(i) = i
|
||||||
enddo
|
enddo
|
||||||
@ -65,7 +65,7 @@ BEGIN_PROVIDER [ integer*8, seed, (5) ]
|
|||||||
seed(i) = (r-0.5d0)*huge(1_8)
|
seed(i) = (r-0.5d0)*huge(1_8)
|
||||||
seed(i) = ieor( seed(i), pid8)
|
seed(i) = ieor( seed(i), pid8)
|
||||||
do j=1,16
|
do j=1,16
|
||||||
seed(i) = ishft(seed(i),1)+1
|
seed(i) = shiftl(seed(i),1)+1
|
||||||
enddo
|
enddo
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
@ -54,7 +54,7 @@ BEGIN_TEMPLATE
|
|||||||
endif
|
endif
|
||||||
endif
|
endif
|
||||||
i=l
|
i=l
|
||||||
j = ishft(l,1)
|
j = shiftl(l,1)
|
||||||
do while (j<k)
|
do while (j<k)
|
||||||
if ( x(j) < x(j+1) ) then
|
if ( x(j) < x(j+1) ) then
|
||||||
j=j+1
|
j=j+1
|
||||||
@ -63,7 +63,7 @@ BEGIN_TEMPLATE
|
|||||||
x(i) = x(j)
|
x(i) = x(j)
|
||||||
iorder(i) = iorder(j)
|
iorder(i) = iorder(j)
|
||||||
i = j
|
i = j
|
||||||
j = ishft(j,1)
|
j = shiftl(j,1)
|
||||||
else
|
else
|
||||||
j = k+1
|
j = k+1
|
||||||
endif
|
endif
|
||||||
@ -73,7 +73,7 @@ BEGIN_TEMPLATE
|
|||||||
x(i) = x(j)
|
x(i) = x(j)
|
||||||
iorder(i) = iorder(j)
|
iorder(i) = iorder(j)
|
||||||
i = j
|
i = j
|
||||||
j = ishft(j,1)
|
j = shiftl(j,1)
|
||||||
else
|
else
|
||||||
j = k+1
|
j = k+1
|
||||||
endif
|
endif
|
||||||
|
@ -1188,7 +1188,7 @@ END_PROVIDER
|
|||||||
|
|
||||||
ddet = 0.d0
|
ddet = 0.d0
|
||||||
|
|
||||||
if (n_to_do < ishft(elec_alpha_num,1)) then
|
if (n_to_do < shiftl(elec_alpha_num,1)) then
|
||||||
|
|
||||||
do while ( n_to_do > 0 )
|
do while ( n_to_do > 0 )
|
||||||
ddet = det_alpha_value_curr
|
ddet = det_alpha_value_curr
|
||||||
@ -1297,7 +1297,7 @@ END_PROVIDER
|
|||||||
enddo
|
enddo
|
||||||
|
|
||||||
ddet = 0.d0
|
ddet = 0.d0
|
||||||
if (n_to_do < ishft(elec_beta_num,1)) then
|
if (n_to_do < shiftl(elec_beta_num,1)) then
|
||||||
|
|
||||||
do while ( n_to_do > 0 )
|
do while ( n_to_do > 0 )
|
||||||
ddet = det_beta_value_curr
|
ddet = det_beta_value_curr
|
||||||
@ -1509,7 +1509,7 @@ END_PROVIDER
|
|||||||
DaC = 0.d0
|
DaC = 0.d0
|
||||||
CDb = 0.d0
|
CDb = 0.d0
|
||||||
|
|
||||||
if (det_num < ishft(det_alpha_num*det_beta_num,-2)) then
|
if (det_num < shiftr(det_alpha_num*det_beta_num,2)) then
|
||||||
|
|
||||||
det_num4 = iand(det_num,not(3))
|
det_num4 = iand(det_num,not(3))
|
||||||
!DIR$ VECTOR ALIGNED
|
!DIR$ VECTOR ALIGNED
|
||||||
|
@ -718,8 +718,8 @@ subroutine sparse_full_mv(A,LDA, &
|
|||||||
C5(j) = 0.
|
C5(j) = 0.
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
kmax2 = ishft(indices(0),-2)
|
kmax2 = shiftr(indices(0),2)
|
||||||
kmax2 = ishft(kmax2,2)
|
kmax2 = shiftl(kmax2,2)
|
||||||
kmax3 = indices(0)
|
kmax3 = indices(0)
|
||||||
|
|
||||||
do kao=1,kmax2,4
|
do kao=1,kmax2,4
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/python2
|
#!/usr/bin/env python2
|
||||||
|
|
||||||
import string
|
import string
|
||||||
import os
|
import os
|
||||||
|
@ -352,8 +352,8 @@ subroutine list_to_bitstring( string, list, n_elements, Nint)
|
|||||||
string = 0_8
|
string = 0_8
|
||||||
|
|
||||||
do i=1,n_elements
|
do i=1,n_elements
|
||||||
iint = ishft(list(i)-1,-6) + 1
|
iint = shiftr(list(i)-1,6) + 1
|
||||||
ipos = list(i)-ishft((iint-1),6)-1
|
ipos = list(i)-shiftl((iint-1),6)-1
|
||||||
string(iint) = ibset( string(iint), ipos )
|
string(iint) = ibset( string(iint), ipos )
|
||||||
enddo
|
enddo
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user