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Added spindeterminants EZFIO routines

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This commit is contained in:
Anthony Scemama 2015-03-27 13:32:43 +01:00
parent 6e4523524b
commit 3284b9d645
3 changed files with 55 additions and 1 deletions
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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/Makefile
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@ -21,7 +21,7 @@ $(ALL_MODULES): ezfio
$(QPACKAGE_ROOT)/scripts/build_modules.sh $@ $(QPACKAGE_ROOT)/scripts/build_modules.sh $@
# Define the EZFIO rules # 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 $(QPACKAGE_ROOT)/scripts/prepare_ezfio.sh
cd $(EZFIO_DIR);\ cd $(EZFIO_DIR);\
export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\ export FC="$(FC)" ; export FCFLAGS="$(FCFLAGS)" ; export IRPF90="$(IRPF90)" ;\