mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 03:23:29 +01:00
Emmanuel Giner
GitHub
commit
38575bcc41
@ -142,6 +142,9 @@ def write_ezfio(res, filename):
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# W r i t e #
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# ~#~#~#~#~ #
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prim_num_max = max(num_prim)
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ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
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ezfio.set_ao_basis_ao_num(len(res.basis))
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ezfio.set_ao_basis_ao_nucl(at)
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ezfio.set_ao_basis_ao_prim_num(num_prim)
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@ -162,8 +165,6 @@ def write_ezfio(res, filename):
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# P a r s i n g #
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# ~#~#~#~#~#~#~ #
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prim_num_max = max(ezfio.get_ao_basis_ao_prim_num())
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ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
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for i in range(len(res.basis)):
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coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
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@ -10,7 +10,7 @@
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#
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#
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[COMMON]
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FC : gfortran -g -ffree-line-length-none -I . -fPIC
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FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
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LAPACK_LIB : -lblas -llapack
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
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@ -22,7 +22,7 @@ IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
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# 0 : Deactivate
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#
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[OPTION]
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MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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65
config/gfortran_armpl.cfg
Normal file
65
config/gfortran_armpl.cfg
Normal file
@ -0,0 +1,65 @@
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# Common flags
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##############
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# module load arm
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# module load gnu
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# module load acfl
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#
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# -ffree-line-length-none : Needed for IRPF90 which produces long lines
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# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
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# -I . : Include the curent directory (Mandatory)
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#
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# --ninja : Allow the utilisation of ninja. (Mandatory)
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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#
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[COMMON]
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FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
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LAPACK_LIB : -larmpl_lp64
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
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# It also enables optimizations that are not valid
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# for all standard-compliant programs. It turns on
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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FCFLAGS : -Ofast
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -Ofast
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# Debugging flags
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#################
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#
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# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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#
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[DEBUG]
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FCFLAGS : -g -march=native -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -fopenmp
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IRPF90_FLAGS : --openmp
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62
config/gfortran_openblas.cfg
Normal file
62
config/gfortran_openblas.cfg
Normal file
@ -0,0 +1,62 @@
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# Common flags
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##############
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#
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# -ffree-line-length-none : Needed for IRPF90 which produces long lines
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# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
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# -I . : Include the curent directory (Mandatory)
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#
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# --ninja : Allow the utilisation of ninja. (Mandatory)
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# --align=32 : Align all provided arrays on a 32-byte boundary
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#
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#
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[COMMON]
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FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native
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LAPACK_LIB : -lopenblas
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IRPF90 : irpf90
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IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
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# Global options
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################
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#
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# 1 : Activate
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# 0 : Deactivate
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#
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[OPTION]
|
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MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
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CACHE : 0 ; Enable cache_compile.py
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OPENMP : 1 ; Append OpenMP flags
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# Optimization flags
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####################
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#
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# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
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# It also enables optimizations that are not valid
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# for all standard-compliant programs. It turns on
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# -ffast-math and the Fortran-specific
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# -fno-protect-parens and -fstack-arrays.
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[OPT]
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FCFLAGS : -Ofast
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# Profiling flags
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#################
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#
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[PROFILE]
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FC : -p -g
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FCFLAGS : -Ofast
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# Debugging flags
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#################
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#
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# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
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# -g : Extra debugging information
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#
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[DEBUG]
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FCFLAGS : -g -march=native -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
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# OpenMP flags
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#################
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#
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[OPENMP]
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FC : -fopenmp
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IRPF90_FLAGS : --openmp
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26
configure
vendored
26
configure
vendored
@ -16,6 +16,25 @@ export CC=gcc
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git submodule init
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git submodule update
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# Update ARM or x86 dependencies
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ARCHITECTURE=$(uname -m)
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cd ${QP_ROOT}/external/qp2-dependencies
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echo "Architecture: $ARCHITECTURE"
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case $ARCHITECTURE in
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aarch64)
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git checkout arm64
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;;
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x86_64)
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git checkout x86
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;;
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*)
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echo "Unknown architecture. Using x86_64."
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git checkout x86
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;;
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esac
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cd ${QP_ROOT}
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function help()
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{
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cat <<EOF
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@ -235,10 +254,9 @@ EOF
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execute <<EOF
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source "${QP_ROOT}"/quantum_package.rc
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cd "${QP_ROOT}"/external/
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tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
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echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
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./ocaml-bundle/configure.sh "${QP_ROOT}"
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echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}"
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tar --gunzip --extract --file qp2-dependencies/opampack.tar.gz
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cd "${QP_ROOT}"/external/opampack
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./install.sh
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EOF
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elif [[ ${PACKAGE} = bse ]] ; then
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@ -2,11 +2,9 @@
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if [[ -z $OPAMROOT ]]
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then
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# Comment these lines if you have a system-wide OCaml installation
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export PATH="${QP_ROOT}/external/ocaml-bundle/bootstrap/bin:$PATH"
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if [[ -f "${QP_ROOT}/external/ocaml-bundle/bootstrap/bin/opam" ]] ; then
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eval $(opam env --root "${QP_ROOT}/external/ocaml-bundle/opam" --set-root)
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export PATH="${QP_ROOT}/external/opampack/:$PATH"
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if [[ -f "${QP_ROOT}/external/opampack/opam" ]] ; then
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eval $("${QP_ROOT}/external/opampack/opam" env --root "${QP_ROOT}/external/opampack/opamroot" --set-root)
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fi
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fi
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source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
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2
external/qp2-dependencies
vendored
2
external/qp2-dependencies
vendored
@ -1 +1 @@
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Subproject commit 90ee61f5041c7c94a0c605625a264860292813a0
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Subproject commit 242151e03d1d6bf042387226431d82d35845686a
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@ -47,6 +47,36 @@ program cisd
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PROVIDE N_states
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read_wf = .False.
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SOFT_TOUCH read_wf
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!
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! integer :: i,k
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!
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! if(pseudo_sym)then
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! call H_apply_cisd_sym
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! else
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! call H_apply_cisd
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! endif
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! double precision :: r1, r2
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! double precision, allocatable :: U_csf(:,:)
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!
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! allocate(U_csf(N_csf,N_states))
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! U_csf = 0.d0
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! do k=1,N_states
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! do i=1,N_csf
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! call random_number(r1)
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! call random_number(r2)
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! r1 = dsqrt(-2.d0*dlog(r1))
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! r2 = dacos(-1.d0)*2.d0*r2
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! U_csf(i,k) = r1*dcos(r2)
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! enddo
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! U_csf(k,k) = U_csf(k,k) +10000.d0
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! enddo
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! do k=1,N_states
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! call normalize(U_csf(1,k),N_csf)
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! enddo
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! call convertWFfromCSFtoDET(N_states,U_csf(1,1),psi_coef(1,1))
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! deallocate(U_csf)
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! SOFT_TOUCH psi_coef
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call run
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end
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@ -69,7 +99,9 @@ subroutine run
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do i = 1,N_states
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k = maxloc(dabs(psi_coef_sorted(1:N_det,i)),dim=1)
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delta_E = CI_electronic_energy(i) - diag_h_mat_elem(psi_det_sorted(1,1,k),N_int)
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
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if (elec_alpha_num + elec_beta_num >= 4) then
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cisdq(i) = CI_energy(i) + delta_E * (1.d0 - psi_coef_sorted(k,i)**2)
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endif
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enddo
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print *, 'N_det = ', N_det
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print*,''
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@ -78,26 +110,43 @@ subroutine run
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do i = 1,N_states
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print *, i, CI_energy(i)
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enddo
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print*,''
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print*,'******************************'
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print *, 'CISD+Q Energies'
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do i = 1,N_states
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print *, i, cisdq(i)
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enddo
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if (elec_alpha_num + elec_beta_num >= 4) then
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print*,''
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print*,'******************************'
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print *, 'CISD+Q Energies'
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do i = 1,N_states
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print *, i, cisdq(i)
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enddo
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endif
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if (N_states > 1) then
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print*,''
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print*,'******************************'
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print*,'Excitation energies (au) (CISD+Q)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
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enddo
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print*,''
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print*,'******************************'
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print*,'Excitation energies (eV) (CISD+Q)'
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do i = 2, N_states
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print*, i ,(CI_energy(i) - CI_energy(1))/0.0367502d0, &
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(cisdq(i) - cisdq(1)) / 0.0367502d0
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enddo
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if (elec_alpha_num + elec_beta_num >= 4) then
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print*,''
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print*,'******************************'
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print*,'Excitation energies (au) (CISD+Q)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1), cisdq(i) - cisdq(1)
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enddo
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print*,''
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print*,'******************************'
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print*,'Excitation energies (eV) (CISD+Q)'
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do i = 2, N_states
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print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev, &
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(cisdq(i) - cisdq(1)) * ha_to_ev
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enddo
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else
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print*,''
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print*,'******************************'
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print*,'Excitation energies (au) (CISD)'
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do i = 2, N_states
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print*, i ,CI_energy(i) - CI_energy(1)
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enddo
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print*,''
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print*,'******************************'
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print*,'Excitation energies (eV) (CISD)'
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do i = 2, N_states
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print*, i ,(CI_energy(i) - CI_energy(1)) * ha_to_ev
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enddo
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endif
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endif
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end
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@ -264,29 +264,20 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
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! ===================
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converged = .False.
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call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),U_csf(1,1))
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do k=N_st+1,N_st_diag
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do i=1,sze
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do i=1,sze_csf
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call random_number(r1)
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call random_number(r2)
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r1 = dsqrt(-2.d0*dlog(r1))
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r2 = dtwo_pi*r2
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u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
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U_csf(i,k) = r1*dcos(r2) * u_csf(i,k-N_st)
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enddo
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u_in(k,k) = u_in(k,k) + 10.d0
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U_csf(k,k) = u_csf(k,k) + 10.d0
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enddo
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do k=1,N_st_diag
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call normalize(u_in(1,k),sze)
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call normalize(U_csf(1,k),sze_csf)
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enddo
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do k=1,N_st_diag
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do i=1,sze
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U(i,k) = u_in(i,k)
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enddo
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enddo
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! Make random verctors eigenstates of S2
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call convertWFfromDETtoCSF(N_st_diag,U(1,1),U_csf(1,1))
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call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
|
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do while (.not.converged)
|
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@ -250,12 +250,12 @@ compute_singles=.True.
|
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ASSERT (istep > 0)
|
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|
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!$OMP DO SCHEDULE(guided,64)
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do k_a=istart+ishift,iend,istep
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do k_a=istart+ishift,iend,istep ! Loop over all determinants (/!\ not in psidet order)
|
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krow = psi_bilinear_matrix_rows(k_a)
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krow = psi_bilinear_matrix_rows(k_a) ! Index of alpha part of determinant k_a
|
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ASSERT (krow <= N_det_alpha_unique)
|
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|
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kcol = psi_bilinear_matrix_columns(k_a)
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kcol = psi_bilinear_matrix_columns(k_a) ! Index of beta part of determinant k_a
|
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ASSERT (kcol <= N_det_beta_unique)
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|
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tmp_det(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, krow)
|
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@ -278,6 +278,8 @@ compute_singles=.True.
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endif
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kcol_prev = kcol
|
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|
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! -> Here, tmp_det is determinant k_a
|
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|
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! Loop over singly excited beta columns
|
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! -------------------------------------
|
||||
|
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@ -287,11 +289,23 @@ compute_singles=.True.
|
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|
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tmp_det2(1:$N_int,2) = psi_det_beta_unique(1:$N_int, lcol)
|
||||
|
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! tmp_det2 is a single excitation of tmp_det in the beta spin
|
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! the alpha part is not defined yet
|
||||
|
||||
!---
|
||||
! if (compute_singles) then
|
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|
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l_a = psi_bilinear_matrix_columns_loc(lcol)
|
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ASSERT (l_a <= N_det)
|
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! rows : | 1 2 3 4 | 1 3 4 6 | .... | 1 2 4 5 |
|
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! cols : | 1 1 1 1 | 2 2 2 2 | .... | 8 8 8 8 |
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! index : | 1 2 3 4 | 5 6 7 8 | .... | 58 59 60 61 |
|
||||
! ^ ^
|
||||
! | |
|
||||
! l_a N_det
|
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! l_a is the index in the big vector os size Ndet of the position of the first element of column lcol
|
||||
|
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! Below we identify all the determinants with the same beta part
|
||||
|
||||
!DIR$ UNROLL(8)
|
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!DIR$ LOOP COUNT avg(50000)
|
||||
@ -307,6 +321,8 @@ compute_singles=.True.
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enddo
|
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j = j-1
|
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|
||||
! Get all single excitations from tmp_det(1,1) to buffer(1,?)
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
buffer, idx, tmp_det(1,1), j, &
|
||||
singles_a, n_singles_a )
|
||||
@ -413,6 +429,7 @@ compute_singles=.True.
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
tmp_det2(1:$N_int,1) = psi_det_alpha_unique(1:$N_int, lrow)
|
||||
! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
|
||||
call i_H_j_double_alpha_beta(tmp_det,tmp_det2,$N_int,hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
@ -558,7 +575,10 @@ compute_singles=.True.
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
! tmp_det2(1:N_int,1) = psi_det_alpha_unique(1:N_int, lrow)
|
||||
! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
|
||||
call i_H_j_double_spin( tmp_det(1,1), psi_det_alpha_unique(1, lrow), $N_int, hij)
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
@ -650,7 +670,7 @@ compute_singles=.True.
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
tmp_det2(1:$N_int,2) = psi_det_beta_unique (1:$N_int, lcol)
|
||||
call i_h_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||
call i_H_j_single_spin( tmp_det, tmp_det2, $N_int, 2, hij)
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
do l=1,N_st
|
||||
v_t(l,k_a) = v_t(l,k_a) + hij * utl(l,kk+1)
|
||||
@ -696,6 +716,8 @@ compute_singles=.True.
|
||||
lcol = psi_bilinear_matrix_transp_columns(l_b)
|
||||
ASSERT (lcol <= N_det_beta_unique)
|
||||
|
||||
! tmp_det2(1:N_int,2) = psi_det_beta_unique(1:N_int, lcol)
|
||||
! call i_H_j( tmp_det, tmp_det2, $N_int, hij)
|
||||
call i_H_j_double_spin( tmp_det(1,2), psi_det_beta_unique(1, lcol), $N_int, hij)
|
||||
|
||||
!DIR$ LOOP COUNT AVG(4)
|
||||
|
||||
@ -262,11 +262,11 @@ subroutine set_natural_mos
|
||||
iorb = list_virt(i)
|
||||
do j = 1, n_core_inact_act_orb
|
||||
jorb = list_core_inact_act(j)
|
||||
if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
|
||||
print*,'AHAHAH'
|
||||
print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
|
||||
stop
|
||||
endif
|
||||
! if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
|
||||
! print*,'AHAHAH'
|
||||
! print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
|
||||
! stop
|
||||
! endif
|
||||
enddo
|
||||
enddo
|
||||
call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
|
||||
|
||||
@ -77,14 +77,18 @@ BEGIN_PROVIDER [ integer, psi_det_size ]
|
||||
END_DOC
|
||||
PROVIDE ezfio_filename
|
||||
logical :: exists
|
||||
if (mpi_master) then
|
||||
call ezfio_has_determinants_n_det(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_det(psi_det_size)
|
||||
else
|
||||
psi_det_size = 1
|
||||
psi_det_size = N_states
|
||||
PROVIDE mpi_master
|
||||
if (read_wf) then
|
||||
if (mpi_master) then
|
||||
call ezfio_has_determinants_n_det(exists)
|
||||
if (exists) then
|
||||
call ezfio_get_determinants_n_det(psi_det_size)
|
||||
else
|
||||
psi_det_size = N_states
|
||||
endif
|
||||
call write_int(6,psi_det_size,'Dimension of the psi arrays')
|
||||
endif
|
||||
call write_int(6,psi_det_size,'Dimension of the psi arrays')
|
||||
endif
|
||||
IRP_IF MPI_DEBUG
|
||||
print *, irp_here, mpi_rank
|
||||
|
||||
@ -54,12 +54,27 @@ END_PROVIDER
|
||||
|
||||
|
||||
|
||||
subroutine print_dipole_moments
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Print dipole moments nicely
|
||||
END_DOC
|
||||
integer :: i
|
||||
print*, ''
|
||||
print*, ''
|
||||
print*, '****************************************'
|
||||
write(*,'(A10)',advance='no') ' State : '
|
||||
do i = 1,N_states
|
||||
write(*,'(i16)',advance='no') i
|
||||
end do
|
||||
write(*,*) ''
|
||||
write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (au) = ',x_dipole_moment
|
||||
write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (au) = ',y_dipole_moment
|
||||
write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (au) = ',z_dipole_moment
|
||||
write(*,*) ''
|
||||
write(*,'(A23,100(1pE16.8))') 'x_dipole_moment (D) = ',x_dipole_moment * au_to_D
|
||||
write(*,'(A23,100(1pE16.8))') 'y_dipole_moment (D) = ',y_dipole_moment * au_to_D
|
||||
write(*,'(A23,100(1pE16.8))') 'z_dipole_moment (D) = ',z_dipole_moment * au_to_D
|
||||
print*, '****************************************'
|
||||
end
|
||||
|
||||
subroutine print_z_dipole_moment_only
|
||||
implicit none
|
||||
print*, ''
|
||||
print*, ''
|
||||
print*, '****************************************'
|
||||
print*, 'z_dipole_moment = ',z_dipole_moment
|
||||
print*, '****************************************'
|
||||
end
|
||||
|
||||
@ -247,7 +247,7 @@ subroutine add_integrals_to_map(mask_ijkl)
|
||||
|
||||
call wall_time(wall_1)
|
||||
|
||||
size_buffer = min(mo_num*mo_num*mo_num,8000000)
|
||||
size_buffer = min(ao_num*ao_num*ao_num,8000000)
|
||||
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
|
||||
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
|
||||
|
||||
|
||||
@ -377,7 +377,7 @@ subroutine non_hrmt_diag_split_degen_s_inv_half(n, A, leigvec, reigvec, n_real_e
|
||||
print*,'New vectors not bi-orthonormals at ', accu_nd
|
||||
call get_inv_half_nonsymmat_diago(S, n, S_nh_inv_half, complex_root)
|
||||
if(complex_root)then
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp) ! bi-orthonormalization using QR
|
||||
call impose_biorthog_qr(n, n, leigvec_tmp, reigvec_tmp, S) ! bi-orthonormalization using QR
|
||||
else
|
||||
print*,'S^{-1/2} exists !!'
|
||||
call bi_ortho_s_inv_half(n,leigvec_tmp,reigvec_tmp,S_nh_inv_half) ! use of S^{-1/2} bi-orthonormalization
|
||||
|
||||
@ -2,6 +2,6 @@ program print_dipole
|
||||
implicit none
|
||||
read_wf = .True.
|
||||
SOFT_TOUCH read_wf
|
||||
call print_z_dipole_moment_only
|
||||
call print_dipole_moments
|
||||
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user