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https://github.com/LCPQ/quantum_package
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Multistate corrected
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@ -177,7 +177,7 @@ class H_apply(object):
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call copy_h_apply_buffer_to_wf
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selection_criterion_min = selection_criterion_min*0.1d0
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selection_criterion = selection_criterion_min
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call remove_small_contributions
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!call remove_small_contributions
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"""
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self.data["keys_work"] = """
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e_2_pert_buffer = 0.d0
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@ -11,7 +11,7 @@ program cisd
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pt2 = 1.d0
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diag_algorithm = "Lapack"
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do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
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do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
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call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st)
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call diagonalize_CI
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print *, 'N_det = ', N_det
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@ -33,10 +33,9 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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is_selected = .False.
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do j=1,N_st
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s = dabs(e_2_pert_buffer(j,i))
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s = -e_2_pert_buffer(j,i)
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is_selected = s > selection_criterion*selection_criterion_factor .or. is_selected
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enddo
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ASSERT (s>=-1.d-8)
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if (is_selected) then
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@ -60,8 +59,10 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,i)) )== elec_alpha_num)
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
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enddo
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selection_criterion = smax
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selection_criterion_min = smin
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!$OMP CRITICAL
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selection_criterion = max(selection_criterion,smax)
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selection_criterion_min = min(selection_criterion_min,smin)
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!$OMP END CRITICAL
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end
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BEGIN_PROVIDER [ double precision, selection_criterion ]
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@ -84,17 +85,32 @@ subroutine remove_small_contributions
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! provided.
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END_DOC
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integer :: i,j,k, N_removed
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logical keep
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logical, allocatable :: keep(:)
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double precision :: i_H_psi_array(N_states)
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k = 0
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N_removed = 0
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do i=N_det, 50
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call i_H_psi(psi_det_sorted(1,1,i),psi_det_sorted,psi_coef_sorted,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
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keep = .False.
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do j=1,N_states
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keep = keep .or. (dabs(psi_coef_sorted(i,j)*i_H_psi_array(j)) > selection_criterion_min)
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allocate (keep(N_det))
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call diagonalize_CI
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do i=1,N_det
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keep(i) = .True.
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enddo
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if (keep) then
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,j,i_H_psi_array) &
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!$OMP SHARED(k,psi_det_sorted,psi_coef_sorted,N_int,N_det,psi_det_size,N_states, &
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!$OMP selection_criterion_min,keep,N_det_generators) &
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!$OMP REDUCTION(+:N_removed)
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!$OMP DO
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do i=2*N_det_generators+1, N_det
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call i_H_psi(psi_det_sorted(1,1,i),psi_det_sorted,psi_coef_sorted,N_int,min(N_det,2*N_det_generators),psi_det_size,N_states,i_H_psi_array)
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keep(i) = .False.
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do j=1,N_states
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keep(i) = keep(i) .or. (-(psi_coef_sorted(i,j)*i_H_psi_array(j)) > selection_criterion_min)
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enddo
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enddo
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!$OMP END DO
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!$OMP END PARALLEL
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N_removed = 0
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k = 0
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do i=1, N_det
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if (keep(i)) then
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k += 1
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do j=1,N_int
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psi_det(j,1,k) = psi_det_sorted(j,1,i)
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@ -107,10 +123,12 @@ subroutine remove_small_contributions
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N_removed += 1
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endif
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enddo
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deallocate(keep)
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if (N_removed > 0) then
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N_det = N_det - N_removed
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SOFT_TOUCH N_det psi_det psi_coef
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call write_int(output_dets,N_removed, 'Removed determinants')
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endif
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SOFT_TOUCH N_det psi_det psi_coef
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end
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