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Fixed save_natorb

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This commit is contained in:
Anthony Scemama 2019-08-23 15:52:10 +02:00
parent d1c0d179dc
commit cc2e58448e
2 changed files with 76 additions and 49 deletions
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1
src/determinants/density_matrix.irp.f
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@ -269,7 +269,6 @@ subroutine save_natural_mos
END_DOC END_DOC
call set_natural_mos call set_natural_mos
call save_mos call save_mos
end end

42
src/determinants/determinants.irp.f
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@ -515,13 +515,15 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
double precision, allocatable :: psi_coef_save(:,:) double precision, allocatable :: psi_coef_save(:,:)
double precision :: accu_norm double precision :: accu_norm
integer :: i,j,k integer :: i,j,k, ndet_qp_edit
if (mpi_master) then 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_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind) call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndet) call ezfio_set_determinants_N_det(ndet)
call ezfio_set_determinants_N_det_qp_edit(N_det_qp_edit) call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
call ezfio_set_determinants_n_states(nstates) call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label) call ezfio_set_determinants_mo_label(mo_label)
@ -548,12 +550,12 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
call ezfio_set_determinants_psi_coef(psi_coef_save) call ezfio_set_determinants_psi_coef(psi_coef_save)
deallocate (psi_coef_save) deallocate (psi_coef_save)
allocate (psi_coef_save(N_det_qp_edit,nstates)) allocate (psi_coef_save(ndet_qp_edit,nstates))
do k=1,nstates do k=1,nstates
do i=1,N_det_qp_edit do i=1,ndet_qp_edit
psi_coef_save(i,k) = psicoef(i,k) psi_coef_save(i,k) = psicoef(i,k)
enddo enddo
call normalize(psi_coef_save(1,k),N_det_qp_edit) 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_save)
@ -583,11 +585,14 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
integer :: N_int2 integer :: N_int2
equivalence (det_8, det_bk) equivalence (det_8, det_bk)
integer :: i,k integer :: i,j,k, ndet_qp_edit
if (mpi_master) then
ndet_qp_edit = min(ndetsave,N_det_qp_edit)
call ezfio_set_determinants_N_int(N_int) call ezfio_set_determinants_N_int(N_int)
call ezfio_set_determinants_bit_kind(bit_kind) call ezfio_set_determinants_bit_kind(bit_kind)
call ezfio_set_determinants_N_det(ndetsave) call ezfio_set_determinants_N_det(ndetsave)
call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
call ezfio_set_determinants_n_states(nstates) call ezfio_set_determinants_n_states(nstates)
call ezfio_set_determinants_mo_label(mo_label) call ezfio_set_determinants_mo_label(mo_label)
@ -608,6 +613,7 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
enddo enddo
enddo enddo
call ezfio_set_determinants_psi_det(psi_det_save) call ezfio_set_determinants_psi_det(psi_det_save)
call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
deallocate (psi_det_save) deallocate (psi_det_save)
allocate (psi_coef_save(ndetsave,nstates)) allocate (psi_coef_save(ndetsave,nstates))
@ -629,8 +635,30 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
enddo enddo
call ezfio_set_determinants_psi_coef(psi_coef_save) call ezfio_set_determinants_psi_coef(psi_coef_save)
call write_int(6,ndet,'Saved determinants')
deallocate (psi_coef_save) deallocate (psi_coef_save)
allocate (psi_coef_save(ndet_qp_edit,nstates))
accu_norm = 0.d0
do k=1,nstates
do i=1,ndet_qp_edit
accu_norm(k) = accu_norm(k) + psicoef(index_det_save(i),k) * psicoef(index_det_save(i),k)
psi_coef_save(i,k) = psicoef(index_det_save(i),k)
enddo
enddo
do k = 1, nstates
accu_norm(k) = 1.d0/dsqrt(accu_norm(k))
enddo
do k=1,nstates
do i=1,ndet_qp_edit
psi_coef_save(i,k) = psi_coef_save(i,k) * accu_norm(k)
enddo
enddo
call ezfio_set_determinants_psi_coef(psi_coef_save)
deallocate (psi_coef_save)
call write_int(6,ndet,'Saved determinants')
endif
end end