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https://github.com/LCPQ/quantum_package
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Corrected some bugs in MRCC
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9a9c5037bb
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@ -99,9 +99,9 @@ program fci_zmq
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print *, 'N_states = ', N_states
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do k=1,N_states
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print *, 'State', k
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print *, 'PT2 = ', pt2
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print *, 'E = ', E_CI_before
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print *, 'E+PT2 = ', E_CI_before+pt2
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', E_CI_before(k)
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print *, 'E+PT2 = ', E_CI_before(k)+pt2(k)
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print *, '-----'
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enddo
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call ezfio_set_cas_sd_zmq_energy_pt2(E_CI_before+pt2)
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@ -191,6 +191,15 @@ END_PROVIDER
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end if
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end do
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if (a_col == at_row) then
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t(:) = t(:) + 1.d0
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endif
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if (sum(dabs(t(:))) > 0.d0) then
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wk = wk+1
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A_ind_mwen(wk) = a_col
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A_val_mwen(:,wk) = t(:)
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endif
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end do
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if(wk /= 0) then
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@ -77,18 +77,18 @@ BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
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&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in N_det basis
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END_DOC
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integer :: i,j,m
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delta_ij = 0.d0
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delta_ii = 0.d0
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call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
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END_PROVIDER
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! BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
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!&BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ]
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! implicit none
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! BEGIN_DOC
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! ! Dressing matrix in N_det basis
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! END_DOC
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! integer :: i,j,m
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! delta_ij = 0.d0
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! delta_ii = 0.d0
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! call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref)
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!
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!END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ]
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@ -139,7 +139,6 @@ END_PROVIDER
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integer :: mrcc_state
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mrcc_state = N_states
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do j=1,min(N_states,N_det)
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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@ -148,16 +147,28 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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! call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,&
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! size(CI_eigenvectors_dressed,1),N_det,N_states,N_states_diag,N_int,output_determinants,mrcc_state)
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call davidson_diag_mrcc_HS2(psi_det,CI_eigenvectors_dressed,&
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size(CI_eigenvectors_dressed,1), &
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CI_electronic_energy_dressed,N_det,N_states,N_states_diag,N_int, &
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allocate (eigenvectors(size(CI_eigenvectors_dressed,1),size(CI_eigenvectors_dressed,2)), &
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eigenvalues(size(CI_electronic_energy_dressed,1)))
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do mrcc_state=N_states,1,-1
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do j=1,min(N_states,N_det)
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do i=1,N_det
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eigenvectors(i,j) = psi_coef(i,j)
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enddo
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enddo
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call davidson_diag_mrcc_HS2(psi_det,eigenvectors,&
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size(eigenvectors,1), &
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eigenvalues,N_det,N_states,N_states_diag,N_int, &
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output_determinants,mrcc_state)
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CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
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CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
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enddo
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do mrcc_state=N_states+1,N_states_diag
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CI_eigenvectors_dressed(1:N_det,mrcc_state) = eigenvectors(1:N_det,mrcc_state)
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CI_electronic_energy_dressed(mrcc_state) = eigenvalues(mrcc_state)
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
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N_states_diag,size(CI_eigenvectors_dressed,1))
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deallocate (eigenvectors,eigenvalues)
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else if (diag_algorithm == "Lapack") then
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@ -628,12 +639,12 @@ END_PROVIDER
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double precision :: phase
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double precision, allocatable :: rho_mrcc_init(:,:)
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double precision, allocatable :: rho_mrcc_init(:)
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integer :: a_coll, at_roww
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print *, "TI", hh_nex, N_det_non_ref
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allocate(rho_mrcc_init(N_det_non_ref, N_states))
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allocate(rho_mrcc_init(N_det_non_ref))
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allocate(x_new(hh_nex))
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allocate(x(hh_nex), AtB(hh_nex))
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x = 0d0
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@ -644,9 +655,8 @@ END_PROVIDER
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AtB(:) = 0.d0
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!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, active_excitation_to_determinants_idx,&
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!$OMP active_excitation_to_determinants_val, x, N_det_ref, hh_nex, N_det_non_ref) &
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!$OMP private(at_row, a_col, t, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
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!$OMP private(at_row, a_col, i, j, r1, r2, wk, A_ind_mwen, A_val_mwen, a_coll, at_roww)&
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!$OMP shared(N_states,mrcc_col_shortcut, mrcc_N_col, AtB, mrcc_AtA_val, mrcc_AtA_ind, s, n_exc_active, active_pp_idx)
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allocate(A_val_mwen(N_states,hh_nex), A_ind_mwen(hh_nex), t(N_states))
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!$OMP DO schedule(dynamic, 100)
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do at_roww = 1, n_exc_active ! hh_nex
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@ -655,11 +665,11 @@ END_PROVIDER
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AtB(at_row) = AtB(at_row) + psi_non_ref_coef(active_excitation_to_determinants_idx(i, at_roww), s) * active_excitation_to_determinants_val(s,i, at_roww)
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end do
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end do
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!$OMP END DO NOWAIT
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deallocate (A_ind_mwen, A_val_mwen)
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!$OMP END DO
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!$OMP END PARALLEL
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x = 0d0
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X(:) = 0d0
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do a_coll = 1, n_exc_active
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@ -669,10 +679,7 @@ END_PROVIDER
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rho_mrcc_init = 0d0
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!$OMP PARALLEL default(shared) &
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!$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
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allocate(lref(N_det_ref))
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!$OMP DO schedule(static, 1)
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do hh = 1, hh_shortcut(0)
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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if(is_active_exc(pp)) cycle
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@ -694,16 +701,14 @@ END_PROVIDER
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X(pp) = AtB(pp) / X(pp)
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do II=1,N_det_ref
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if(lref(II) > 0) then
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rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
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rho_mrcc_init(lref(II)) = psi_ref_coef(II,s) * X(pp)
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else if(lref(II) < 0) then
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rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
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rho_mrcc_init(-lref(II)) = -psi_ref_coef(II,s) * X(pp)
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end if
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end do
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end do
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end do
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!$OMP END DO
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deallocate(lref)
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!$OMP END PARALLEL
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x_new = x
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@ -716,9 +721,9 @@ END_PROVIDER
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!$OMP DO
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do i=1,N_det_non_ref
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rho_mrcc(i,s) = rho_mrcc_init(i,s)
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rho_mrcc(i,s) = rho_mrcc_init(i)
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enddo
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!$OMP END DO
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!$OMP END DO NOWAIT
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!$OMP DO
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do a_coll = 1, n_exc_active
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@ -928,7 +933,7 @@ END_PROVIDER
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! rho_mrcc now contains the product of the scaling factors and the
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! normalization constant
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dIj_unique(:size(X), s) = X(:)
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dIj_unique(1:size(X), s) = X(1:size(X))
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end do
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END_PROVIDER
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@ -321,14 +321,17 @@ end
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!mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrcc
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do i_state = 1, N_states
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if(mrmode == 3) then
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do i = 1, N_det_ref
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do i_state = 1, N_states
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delta_ii(i_state,i)= delta_ii_mrcc(i_state,i)
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enddo
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do j = 1, N_det_non_ref
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do i_state = 1, N_states
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delta_ij(i_state,j,i) = delta_ij_mrcc(i_state,j,i)
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enddo
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end do
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end do
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!
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! do i = 1, N_det_ref
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! delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
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@ -338,22 +341,29 @@ end
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! end do
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else if(mrmode == 2) then
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do i = 1, N_det_ref
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do i_state = 1, N_states
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delta_ii(i_state,i)= delta_ii_old(i_state,i)
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enddo
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do j = 1, N_det_non_ref
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do i_state = 1, N_states
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delta_ij(i_state,j,i) = delta_ij_old(i_state,j,i)
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enddo
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end do
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end do
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else if(mrmode == 1) then
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do i = 1, N_det_ref
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do i_state = 1, N_states
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delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
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enddo
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do j = 1, N_det_non_ref
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do i_state = 1, N_states
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delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
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enddo
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end do
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end do
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else
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stop "invalid mrmode"
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end if
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end do
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END_PROVIDER
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