LCPQ/quantum_package
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Merge branch 'master' of github.com:TApplencourt/quantum_package

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This commit is contained in:
Thomas Applencourt 2015-03-30 11:59:36 +02:00
commit 580d2a26df
11 changed files with 71 additions and 79 deletions
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2
.travis.yml
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@ -6,7 +6,7 @@ python:
before_script:
- sudo apt-get update
- sudo apt-get install gfortran liblapack-dev zip
- sudo apt-get install gfortran liblapack-dev
script:
- ./setup_environment.sh --robot

57
Makefile
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@ -2,7 +2,7 @@ BLUE=
BLACK=(B
.PHONY: doc src curl m4 ocaml irpf90 emsl build binary
.PHONY: doc src ocaml build binary
default:
@echo -----------------------------------------------
@ -26,72 +26,23 @@ build:
@echo source quantum_package.rc
@echo -----------------------------------------------
else
build: EZFIO curl m4 irpf90 emsl
build:
$(MAKE) -C src
$(MAKE) -C ocaml
endif
curl: bin/curl
m4: bin/m4
irpf90: bin/irpf90
emsl: EMSL_Basis
binary:
$(QPACKAGE_ROOT)/scripts/make_binary.sh
resultsFile:
$(info $(BLUE)===== Installing resultsFile ===== $(BLACK))
@sleep 1
$(QPACKAGE_ROOT)/scripts/install_resultsFile.sh
EZFIO: bin/irpf90
$(info $(BLUE)===== Installing EZFIO ===== $(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_ezfio.sh | tee install_ezfio.log
EMSL_Basis:
$(info $(BLUE)===== Installing EMSL_Basis_Set_Exchange_Local ===== $(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_emsl.sh | tee install_emsl.log
zlib:
$(info $(BLUE)===== Installing Zlib ===== $(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_zlib.sh | tee install_zlib.log
bin/irpf90:
$(info $(BLUE)===== Installing IRPF90 ===== $(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_irpf90.sh | tee install_irpf90.log
doc:
$(MAKE) -C doc
src: irpf90 EZFIO ocaml
@export QPACKAGE_ROOT=$$PWD ; \
src:
$(MAKE) -C src
bin/curl:
$(info $(BLUE)===== Installing curl =====$(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_curl.sh | tee install_curl.log
bin/m4:
$(info $(BLUE)===== Installing m4 =====$(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_m4.sh | tee install_m4.log
ocaml: curl m4 emsl zlib
- rm -f -- ocaml/Qptypes.ml
ocaml:
$(MAKE) ocaml/Qptypes.ml
ocaml/Qptypes.ml:
$(info $(BLUE)===== Installing ocaml =====$(BLACK))
@sleep 1
QPACKAGE_ROOT=$$PWD ./scripts/install_ocaml.sh | tee install_ocaml.log
veryclean:
rm -rf EZFIO
$(MAKE) EZFIO

5
ocaml/Makefile
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@ -52,7 +52,9 @@ doc: qpackage.odocl
$(OCAMLBUILD) $*.byte -use-ocamlfind $(PKGS)
ln -s $*.byte $*
%.native: $(MLFILES) $(MLIFILES) executables
qp_run.native: $(MLFILES) $(MLIFILES) executables
%.native: $(MLFILES) $(MLIFILES)
rm -f -- $*
$(OCAMLBUILD) $*.native -use-ocamlfind $(PKGS)
ln -s $*.native $*
@ -65,7 +67,6 @@ qptypes_generator.byte: qptypes_generator.ml
Qptypes.ml: qptypes_generator.byte
./qptypes_generator.byte > Qptypes.ml
rm qptypes_generator.byte
${QPACKAGE_ROOT}/EZFIO/Ocaml/ezfio.ml:
$(MAKE) -C ${QPACKAGE_ROOT}/src ezfio

1
scripts/build_modules.sh
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@ -32,3 +32,4 @@ Build failed for module $MODULE
fi
cd ${OLDPWD}
done
${QPACKAGE_ROOT}/scripts/create_executables_list.sh

2
scripts/run_Makefile_global.sh
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@ -18,6 +18,8 @@ source ${QPACKAGE_ROOT}/scripts/qp_include.sh
check_current_dir_is_src
IRPF90="${QPACKAGE_ROOT}/bin/irpf90 ${IRPF90_FLAGS}"
# Check if the user's config exists
if [[ ! -f ${QPACKAGE_ROOT}/src/Makefile.config ]]

18
setup_environment.sh
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@ -11,23 +11,6 @@ BLACK="(B"
QPACKAGE_ROOT="$( cd "$(dirname "$BASH_SOURCE")" ; pwd -P )"
if [[ -z "${IRPF90}" ]] ;
then
make irpf90
IRPF90="${QPACKAGE_ROOT}"/bin/irpf90
if [[ ! -x "${IRPF90}" ]]
then
echo $RED "Error in IRPF90 installation" $BLACK
exit 1
fi
fi
if [[ -z ${OCAMLBREW_BASE} ]]
then
export OCAMLBREW_BASE="$HOME/ocamlbrew"
fi
cat << EOF > quantum_package.rc
export IRPF90="${IRPF90}"
export QPACKAGE_ROOT=\$( cd \$(dirname "\${BASH_SOURCE}") ; pwd -P )
@ -58,7 +41,6 @@ then
exit 1
fi
if [[ ! -x ${QPACKAGE_ROOT}/bin/irpman ]]
then
echo $RED "Error in IRPF90 installation" $BLACK

10
src/Dets/spindeterminants.ezfio_config Normal file
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@ -0,0 +1,10 @@
spindeterminants
n_det_alpha integer
n_det_beta integer
n_int integer
bit_kind integer
n_states integer
psi_det_alpha integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_alpha)
psi_det_beta integer*8 (spindeterminants_n_int*spindeterminants_bit_kind/8,spindeterminants_n_det_beta)
psi_coef_matrix double precision (spindeterminants_n_det_alpha,spindeterminants_n_det_beta,spindeterminants_n_states)

44
src/Dets/spindeterminants.irp.f Normal file
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@ -0,0 +1,44 @@
subroutine write_spindeterminants
use bitmasks
implicit none
integer*8, allocatable :: tmpdet(:,:)
integer :: N_int2
integer :: i,j,k
integer*8 :: det_8(100)
integer(bit_kind) :: det_bk((100*8)/bit_kind)
equivalence (det_8, det_bk)
N_int2 = (N_int*bit_kind)/8
call ezfio_set_spindeterminants_n_det_alpha(N_det_alpha_unique)
call ezfio_set_spindeterminants_n_det_beta(N_det_beta_unique)
call ezfio_set_spindeterminants_n_int(N_int)
call ezfio_set_spindeterminants_bit_kind(bit_kind)
call ezfio_set_spindeterminants_n_states(N_states)
allocate(tmpdet(N_int2,N_det_alpha_unique))
do i=1,N_det_alpha_unique
do k=1,N_int
det_bk(k) = psi_det_alpha_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_alpha(psi_det_alpha_unique)
deallocate(tmpdet)
allocate(tmpdet(N_int2,N_det_beta_unique))
do i=1,N_det_beta_unique
do k=1,N_int
det_bk(k) = psi_det_beta_unique(k,i)
enddo
do k=1,N_int2
tmpdet(k,i) = det_8(k)
enddo
enddo
call ezfio_set_spindeterminants_psi_det_beta(psi_det_beta_unique)
deallocate(tmpdet)
call ezfio_set_spindeterminants_psi_coef_matrix(psi_svd_matrix)
end

2
src/Hartree_Fock/damping_SCF.irp.f
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@ -71,7 +71,7 @@ subroutine damping_SCF
delta_alpha = D_new_alpha - D_alpha
delta_beta = D_new_beta - D_beta
lambda = 1.d0
lambda = .5d0
E_half = 0.d0
do while (E_half > E)
HF_density_matrix_ao_alpha = D_alpha + lambda * delta_alpha

2
src/Makefile
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@ -21,7 +21,7 @@ $(ALL_MODULES): ezfio
$(QPACKAGE_ROOT)/scripts/build_modules.sh $@
# Define the EZFIO rules
$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg)
$(EZFIO): $(wildcard $(QPACKAGE_ROOT)/src/*/*.ezfio_config) $(wildcard $(QPACKAGE_ROOT)/src/*/EZFIO.cfg)
$(QPACKAGE_ROOT)/scripts/prepare_ezfio.sh
cd $(EZFIO_DIR);\
export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\

5
src/Utils/abort.irp.f
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@ -22,8 +22,9 @@ subroutine trap_signals
! What to do when a signal is caught. Here, trap Ctrl-C and call the control_C subroutine.
END_DOC
integer, external :: catch_signal
integer, parameter :: sigusr2 = 12
call signal (sigusr2, catch_signal)
integer :: sigusr2, status
sigusr2 = 12
call signal (sigusr2, catch_signal,status)
end subroutine trap_signals
integer function catch_signal(signum)