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added save_wf_unormalized
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@ -587,6 +587,71 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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end
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subroutine save_wavefunction_general_unormalized(ndet,nstates,psidet,dim_psicoef,psicoef)
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implicit none
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BEGIN_DOC
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! Save the wave function into the |EZFIO| file
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END_DOC
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use bitmasks
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include 'constants.include.F'
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integer, intent(in) :: ndet,nstates,dim_psicoef
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integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
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double precision, intent(in) :: psicoef(dim_psicoef,nstates)
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integer*8, allocatable :: psi_det_save(:,:,:)
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double precision, allocatable :: psi_coef_save(:,:)
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double precision :: accu_norm
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integer :: i,j,k, ndet_qp_edit
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if (mpi_master) then
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ndet_qp_edit = min(ndet,N_det_qp_edit)
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call ezfio_set_determinants_N_int(N_int)
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call ezfio_set_determinants_bit_kind(bit_kind)
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call ezfio_set_determinants_N_det(ndet)
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call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit)
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call ezfio_set_determinants_n_states(nstates)
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call ezfio_set_determinants_mo_label(mo_label)
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allocate (psi_det_save(N_int,2,ndet))
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do i=1,ndet
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do j=1,2
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do k=1,N_int
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psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
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enddo
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enddo
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enddo
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call ezfio_set_determinants_psi_det(psi_det_save)
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call ezfio_set_determinants_psi_det_qp_edit(psi_det_save)
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deallocate (psi_det_save)
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allocate (psi_coef_save(ndet,nstates))
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do k=1,nstates
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do i=1,ndet
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psi_coef_save(i,k) = psicoef(i,k)
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enddo
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enddo
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call ezfio_set_determinants_psi_coef(psi_coef_save)
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deallocate (psi_coef_save)
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allocate (psi_coef_save(ndet_qp_edit,nstates))
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do k=1,nstates
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do i=1,ndet_qp_edit
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psi_coef_save(i,k) = psicoef(i,k)
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enddo
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enddo
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call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save)
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deallocate (psi_coef_save)
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call write_int(6,ndet,'Saved determinants')
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endif
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end
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subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save)
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implicit none
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