PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 12:23:43 +01:00
Code Releases Activity

Fix normalization in qp_edit

Browse Source
This commit is contained in:
Anthony Scemama 2022-09-15 18:12:06 +02:00
parent d4dc02363e
commit 1727f547f7
1 changed files with 5 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
src/determinants/determinants.irp.f
View File

@ -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