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added save_wf_unormalized

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eginer 2022-03-28 16:48:24 +02:00
parent b70ae8dc58
commit db08b90945
1 changed files with 65 additions and 0 deletions
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65
src/determinants/determinants.irp.f
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@ -587,6 +587,71 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
end
subroutine save_wavefunction_general_unormalized(ndet,nstates,psidet,dim_psicoef,psicoef)
implicit none
BEGIN_DOC
! Save the wave function into the |EZFIO| file
END_DOC
use bitmasks
include 'constants.include.F'
integer, intent(in) :: ndet,nstates,dim_psicoef
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
integer*8, allocatable :: psi_det_save(:,:,:)
double precision, allocatable :: psi_coef_save(:,:)
double precision :: accu_norm
integer :: i,j,k, ndet_qp_edit
if (mpi_master) then
ndet_qp_edit = min(ndet,N_det_qp_edit)
call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndet)
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label)
allocate (psi_det_save(N_int,2,ndet))
do i=1,ndet
do j=1,2
do k=1,N_int
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
enddo
enddo
enddo
call ezfio_set_determinants_psi_det(psi_det_save)
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
deallocate (psi_det_save)
allocate (psi_coef_save(ndet,nstates))
do k=1,nstates
do i=1,ndet
psi_coef_save(i,k) = psicoef(i,k)
enddo
enddo
call ezfio_set_determinants_psi_coef(psi_coef_save)
deallocate (psi_coef_save)
allocate (psi_coef_save(ndet_qp_edit,nstates))
do k=1,nstates
do i=1,ndet_qp_edit
psi_coef_save(i,k) = psicoef(i,k)
enddo
enddo
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
deallocate (psi_coef_save)
call write_int(6,ndet,'Saved determinants')
endif
end
subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
implicit none