mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'master' of github.com:TApplencourt/quantum_package
This commit is contained in:
commit
580d2a26df
@ -6,10 +6,10 @@ python:
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before_script:
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before_script:
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- sudo apt-get update
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- sudo apt-get update
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- sudo apt-get install gfortran liblapack-dev zip
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- sudo apt-get install gfortran liblapack-dev
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script:
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script:
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- ./setup_environment.sh --robot
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- ./setup_environment.sh --robot
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- source ./quantum_package.rc
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- source ./quantum_package.rc
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- cp ./src/Makefile.config.gfortran ./src/Makefile.config
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- cp ./src/Makefile.config.gfortran ./src/Makefile.config
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- make build
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- make build
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57
Makefile
57
Makefile
@ -2,7 +2,7 @@ BLUE=[34m
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BLACK=(B[m
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BLACK=(B[m
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.PHONY: doc src curl m4 ocaml irpf90 emsl build binary
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.PHONY: doc src ocaml build binary
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default:
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default:
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@echo -----------------------------------------------
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@echo -----------------------------------------------
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@ -26,72 +26,23 @@ build:
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@echo source quantum_package.rc
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@echo source quantum_package.rc
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@echo -----------------------------------------------
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@echo -----------------------------------------------
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else
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else
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build: EZFIO curl m4 irpf90 emsl
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build:
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$(MAKE) -C src
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$(MAKE) -C src
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$(MAKE) -C ocaml
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$(MAKE) -C ocaml
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endif
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endif
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curl: bin/curl
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m4: bin/m4
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irpf90: bin/irpf90
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emsl: EMSL_Basis
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binary:
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binary:
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$(QPACKAGE_ROOT)/scripts/make_binary.sh
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$(QPACKAGE_ROOT)/scripts/make_binary.sh
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resultsFile:
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$(info $(BLUE)===== Installing resultsFile ===== $(BLACK))
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@sleep 1
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$(QPACKAGE_ROOT)/scripts/install_resultsFile.sh
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EZFIO: bin/irpf90
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$(info $(BLUE)===== Installing EZFIO ===== $(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_ezfio.sh | tee install_ezfio.log
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EMSL_Basis:
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$(info $(BLUE)===== Installing EMSL_Basis_Set_Exchange_Local ===== $(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log
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zlib:
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$(info $(BLUE)===== Installing Zlib ===== $(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_zlib.sh | tee install_zlib.log
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bin/irpf90:
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$(info $(BLUE)===== Installing IRPF90 ===== $(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_irpf90.sh | tee install_irpf90.log
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doc:
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doc:
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$(MAKE) -C doc
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$(MAKE) -C doc
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src: irpf90 EZFIO ocaml
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src:
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@export QPACKAGE_ROOT=$$PWD ; \
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$(MAKE) -C src
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$(MAKE) -C src
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bin/curl:
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ocaml:
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$(info $(BLUE)===== Installing curl =====$(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_curl.sh | tee install_curl.log
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bin/m4:
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$(info $(BLUE)===== Installing m4 =====$(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log
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ocaml: curl m4 emsl zlib
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- rm -f -- ocaml/Qptypes.ml
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$(MAKE) ocaml/Qptypes.ml
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$(MAKE) ocaml/Qptypes.ml
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ocaml/Qptypes.ml:
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$(info $(BLUE)===== Installing ocaml =====$(BLACK))
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@sleep 1
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QPACKAGE_ROOT=$$PWD ./scripts/install_ocaml.sh | tee install_ocaml.log
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veryclean:
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veryclean:
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rm -rf EZFIO
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rm -rf EZFIO
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$(MAKE) EZFIO
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$(MAKE) EZFIO
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@ -52,7 +52,9 @@ doc: qpackage.odocl
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$(OCAMLBUILD) $*.byte -use-ocamlfind $(PKGS)
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$(OCAMLBUILD) $*.byte -use-ocamlfind $(PKGS)
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ln -s $*.byte $*
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ln -s $*.byte $*
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%.native: $(MLFILES) $(MLIFILES) executables
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qp_run.native: $(MLFILES) $(MLIFILES) executables
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%.native: $(MLFILES) $(MLIFILES)
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rm -f -- $*
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rm -f -- $*
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$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
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$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
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ln -s $*.native $*
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ln -s $*.native $*
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@ -65,7 +67,6 @@ qptypes_generator.byte: qptypes_generator.ml
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Qptypes.ml: qptypes_generator.byte
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Qptypes.ml: qptypes_generator.byte
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./qptypes_generator.byte > Qptypes.ml
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./qptypes_generator.byte > Qptypes.ml
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rm qptypes_generator.byte
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${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml:
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${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml:
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$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio
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$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio
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@ -32,3 +32,4 @@ Build failed for module $MODULE
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fi
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fi
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cd ${OLDPWD}
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cd ${OLDPWD}
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done
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done
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${QPACKAGE_ROOT}/scripts/create_executables_list.sh
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@ -18,6 +18,8 @@ source ${QPACKAGE_ROOT}/scripts/qp_include.sh
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check_current_dir_is_src
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check_current_dir_is_src
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IRPF90="${QPACKAGE_ROOT}/bin/irpf90 ${IRPF90_FLAGS}"
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# Check if the user's config exists
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# Check if the user's config exists
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if [[ ! -f ${QPACKAGE_ROOT}/src/Makefile.config ]]
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if [[ ! -f ${QPACKAGE_ROOT}/src/Makefile.config ]]
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@ -11,23 +11,6 @@ BLACK="(B[m"
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QPACKAGE_ROOT="$( cd "$(dirname "$BASH_SOURCE")" ; pwd -P )"
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QPACKAGE_ROOT="$( cd "$(dirname "$BASH_SOURCE")" ; pwd -P )"
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if [[ -z "${IRPF90}" ]] ;
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then
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make irpf90
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IRPF90="${QPACKAGE_ROOT}"/bin/irpf90
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if [[ ! -x "${IRPF90}" ]]
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then
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echo $RED "Error in IRPF90 installation" $BLACK
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exit 1
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fi
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fi
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if [[ -z ${OCAMLBREW_BASE} ]]
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then
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export OCAMLBREW_BASE="$HOME/ocamlbrew"
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fi
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cat << EOF > quantum_package.rc
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cat << EOF > quantum_package.rc
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export IRPF90="${IRPF90}"
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export IRPF90="${IRPF90}"
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export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
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export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
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@ -58,7 +41,6 @@ then
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exit 1
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exit 1
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fi
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fi
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if [[ ! -x ${QPACKAGE_ROOT}/bin/irpman ]]
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if [[ ! -x ${QPACKAGE_ROOT}/bin/irpman ]]
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then
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then
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echo $RED "Error in IRPF90 installation" $BLACK
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echo $RED "Error in IRPF90 installation" $BLACK
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10
src/Dets/spindeterminants.ezfio_config
Normal file
10
src/Dets/spindeterminants.ezfio_config
Normal file
@ -0,0 +1,10 @@
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spindeterminants
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n_det_alpha integer
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n_det_beta integer
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n_int integer
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bit_kind integer
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n_states integer
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psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
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psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
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psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)
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44
src/Dets/spindeterminants.irp.f
Normal file
44
src/Dets/spindeterminants.irp.f
Normal file
@ -0,0 +1,44 @@
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subroutine write_spindeterminants
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use bitmasks
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implicit none
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integer*8, allocatable :: tmpdet(:,:)
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integer :: N_int2
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integer :: i,j,k
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integer*8 :: det_8(100)
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integer(bit_kind) :: det_bk((100*8)/bit_kind)
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equivalence (det_8, det_bk)
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N_int2 = (N_int*bit_kind)/8
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call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
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call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
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call ezfio_set_spindeterminants_n_int(N_int)
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call ezfio_set_spindeterminants_bit_kind(bit_kind)
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call ezfio_set_spindeterminants_n_states(N_states)
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allocate(tmpdet(N_int2,N_det_alpha_unique))
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do i=1,N_det_alpha_unique
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do k=1,N_int
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det_bk(k) = psi_det_alpha_unique(k,i)
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enddo
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do k=1,N_int2
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tmpdet(k,i) = det_8(k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
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deallocate(tmpdet)
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allocate(tmpdet(N_int2,N_det_beta_unique))
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do i=1,N_det_beta_unique
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do k=1,N_int
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det_bk(k) = psi_det_beta_unique(k,i)
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enddo
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do k=1,N_int2
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tmpdet(k,i) = det_8(k)
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enddo
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enddo
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call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
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deallocate(tmpdet)
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call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
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end
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@ -71,7 +71,7 @@ subroutine damping_SCF
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delta_alpha = D_new_alpha - D_alpha
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delta_alpha = D_new_alpha - D_alpha
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delta_beta = D_new_beta - D_beta
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delta_beta = D_new_beta - D_beta
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lambda = 1.d0
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lambda = .5d0
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E_half = 0.d0
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E_half = 0.d0
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do while (E_half > E)
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do while (E_half > E)
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HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
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HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha
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@ -21,7 +21,7 @@ $(ALL_MODULES): ezfio
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$(QPACKAGE_ROOT)/scripts/build_modules.sh $@
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$(QPACKAGE_ROOT)/scripts/build_modules.sh $@
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# Define the EZFIO rules
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# Define the EZFIO rules
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$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg)
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$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg)
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$(QPACKAGE_ROOT)/scripts/prepare_ezfio.sh
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$(QPACKAGE_ROOT)/scripts/prepare_ezfio.sh
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cd $(EZFIO_DIR);\
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cd $(EZFIO_DIR);\
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export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\
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export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\
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@ -22,8 +22,9 @@ subroutine trap_signals
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! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
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! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
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END_DOC
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END_DOC
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integer, external :: catch_signal
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integer, external :: catch_signal
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integer, parameter :: sigusr2 = 12
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integer :: sigusr2, status
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call signal (sigusr2, catch_signal)
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sigusr2 = 12
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call signal (sigusr2, catch_signal,status)
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end subroutine trap_signals
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end subroutine trap_signals
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integer function catch_signal(signum)
|
integer function catch_signal(signum)
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