mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-10-30 10:18:07 +01:00
Fix normalization in qp_edit
This commit is contained in:
parent
d4dc02363e
commit
1727f547f7
@ -537,6 +537,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
||||
integer*8, allocatable :: psi_det_save(:,:,:)
|
||||
double precision, allocatable :: psi_coef_save(:,:)
|
||||
double precision, allocatable :: psi_coef_save2(:,:)
|
||||
|
||||
double precision :: accu_norm
|
||||
integer :: i,j,k, ndet_qp_edit
|
||||
@ -572,18 +573,17 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
||||
enddo
|
||||
|
||||
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 i=1,ndet_qp_edit
|
||||
psi_coef_save(i,k) = psicoef(i,k)
|
||||
psi_coef_save2(i,k) = psi_coef_save(i,k)
|
||||
enddo
|
||||
call normalize(psi_coef_save(1,k),ndet_qp_edit)
|
||||
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_save2)
|
||||
|
||||
call write_int(6,ndet,'Saved determinants')
|
||||
endif
|
||||
|
Loading…
Reference in New Issue
Block a user