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Fix normalization in qp_edit
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Anthony Scemama 2022-09-15 18:12:06 +02:00
parent c8109a1f51
commit 71693637b6
1 changed files with 5 additions and 5 deletions
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src/determinants/determinants.irp.f
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@ -537,6 +537,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
double precision, intent(in) :: psicoef(dim_psicoef,nstates) double precision, intent(in) :: psicoef(dim_psicoef,nstates)
integer*8, allocatable :: psi_det_save(:,:,:) integer*8, allocatable :: psi_det_save(:,:,:)
double precision, allocatable :: psi_coef_save(:,:) double precision, allocatable :: psi_coef_save(:,:)
double precision, allocatable :: psi_coef_save2(:,:)
double precision :: accu_norm double precision :: accu_norm
integer :: i,j,k, ndet_qp_edit integer :: i,j,k, ndet_qp_edit
@ -572,18 +573,17 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
enddo enddo
call ezfio_set_determinants_psi_coef(psi_coef_save) call ezfio_set_determinants_psi_coef(psi_coef_save)
deallocate (psi_coef_save)
allocate (psi_coef_save(ndet_qp_edit,nstates)) allocate (psi_coef_save2(ndet_qp_edit,nstates))
do k=1,nstates do k=1,nstates
do i=1,ndet_qp_edit do i=1,ndet_qp_edit
psi_coef_save(i,k) = psicoef(i,k) psi_coef_save2(i,k) = psi_coef_save(i,k)
enddo enddo
call normalize(psi_coef_save(1,k),ndet_qp_edit)
enddo enddo
call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save) call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save2)
deallocate (psi_coef_save) deallocate (psi_coef_save)
deallocate (psi_coef_save2)
call write_int(6,ndet,'Saved determinants') call write_int(6,ndet,'Saved determinants')
endif endif