LCPQ/qp2
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use zmq_f77_free.h

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This commit is contained in:
Anthony Scemama 2020-03-05 08:51:39 +01:00
parent 4741f2f544
commit 28578c0562
5 changed files with 8 additions and 9 deletions
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10
configure vendored
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@ -278,6 +278,8 @@ EOF
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
execute << EOF execute << EOF
export CC=gcc
export CXX=g++
cd "\${QP_ROOT}"/external cd "\${QP_ROOT}"/external
tar --gunzip --extract --file zeromq.tar.gz tar --gunzip --extract --file zeromq.tar.gz
rm zeromq.tar.gz rm zeromq.tar.gz
@ -326,8 +328,8 @@ EOF
rm ${QP_ROOT}/external/opam_installer.sh rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true # source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
# #
# opam switch create ocaml-base-compiler.4.07.1 # opam switch create ocaml-base-compiler.4.10.0
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
eval $(opam env) eval $(opam env)
opam install -y ${OCAML_PACKAGES} || exit 1 opam install -y ${OCAML_PACKAGES} || exit 1
@ -346,9 +348,9 @@ EOF
EOF EOF
rm ${QP_ROOT}/external/opam_installer.sh rm ${QP_ROOT}/external/opam_installer.sh
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true # source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
# opam switch create ocaml-base-compiler.4.07.1 || exit 1 # opam switch create ocaml-base-compiler.4.10.0 || exit 1
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing opam init --verbose --yes --compiler=4.10.0 --disable-sandboxing
eval $(opam env) eval $(opam env)
execute << EOF execute << EOF
opam install -y \${OCAML_PACKAGES} || exit 1 opam install -y \${OCAML_PACKAGES} || exit 1

1
etc/paths.rc
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@ -38,5 +38,6 @@ export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64) export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include) export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)

3
src/determinants/h_apply.template.f
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@ -240,9 +240,6 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin) ! hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin)
hole_save = hole hole_save = hole
! Build array of the non-zero integrals of second excitation
$filter_integrals
if (ispin == 1) then if (ispin == 1) then
integer :: jjj integer :: jjj

1
src/zmq/f77_zmq.h
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@ -1 +0,0 @@
../../include/f77_zmq_free.h

2
src/zmq/f77_zmq_module.f90
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@ -1,4 +1,4 @@
module f77_zmq module f77_zmq
include 'f77_zmq.h' include 'f77_zmq_free.h'
end module end module