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Aded densify_coefmatrix.irp.f
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18
plugins/QMC/densify_coefmatrix.irp.f
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18
plugins/QMC/densify_coefmatrix.irp.f
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@ -0,0 +1,18 @@
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program densify
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implicit none
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read_wf = .True.
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touch read_wf
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call generate_all_alpha_beta_det_products()
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! call wf_of_psi_bilinear_matrix(.False.)
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! integer :: i, istate
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! do istate=1,N_states
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! do i=1,N_det
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! if (psi_coef(i,istate) == 0.d0) then
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! psi_coef(i,istate) = 1.d-6
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! endif
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! enddo
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! enddo
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call diagonalize_ci
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call save_wavefunction
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end
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@ -691,7 +691,7 @@ subroutine generate_all_alpha_beta_det_products
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integer, external :: get_index_in_psi_det_sorted_bit
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integer, external :: get_index_in_psi_det_sorted_bit
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integer(bit_kind), allocatable :: tmp_det(:,:,:)
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integer(bit_kind), allocatable :: tmp_det(:,:,:)
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logical, external :: is_in_wavefunction
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logical, external :: is_in_wavefunction
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integer, external :: omp_get_thread_num
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PROVIDE H_apply_buffer_allocated
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!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
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!$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit,N_det_beta_unique,&
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!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
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!$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique,&
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@ -713,7 +713,7 @@ subroutine generate_all_alpha_beta_det_products
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enddo
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enddo
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call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
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call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP END DO
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deallocate(tmp_det)
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deallocate(tmp_det)
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!$OMP END PARALLEL
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!$OMP END PARALLEL
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call copy_H_apply_buffer_to_wf
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call copy_H_apply_buffer_to_wf
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