BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ] &BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ] implicit none BEGIN_DOC ! cm/ or perturbative 1/Delta_E(m) END_DOC integer :: i,k double precision :: ihpsi_current(N_states) integer :: i_pert_count double precision :: hii, lambda_pert integer :: N_lambda_mrcc_pt2 i_pert_count = 0 lambda_mrcc = 0.d0 N_lambda_mrcc_pt2 = 0 lambda_mrcc_pt2(0) = 0 do i=1,N_det_non_ref call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& size(psi_ref_coef,1), N_states,ihpsi_current) call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii) do k=1,N_states if (ihpsi_current(k) == 0.d0) then ihpsi_current(k) = 1.d-32 endif lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) ) lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then i_pert_count += 1 lambda_mrcc(k,i) = 0.d0 if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then N_lambda_mrcc_pt2 += 1 lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i endif endif enddo enddo lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2 print*,'N_det_non_ref = ',N_det_non_ref print*,'Number of ignored determinants = ',i_pert_count print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1) print*,'lambda max = ',maxval(dabs(lambda_mrcc)) END_PROVIDER BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ] implicit none BEGIN_DOC ! < ref | H | Non-ref > matrix END_DOC integer :: i_I, k_sd do i_I=1,N_det_ref do k_sd=1,N_det_non_ref call i_h_j(psi_ref(1,1,i_I),psi_non_ref(1,1,k_sd),N_int,hij_mrcc(k_sd,i_I)) enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ] &BEGIN_PROVIDER [ double precision, delta_ii, (N_states,N_det_ref) ] implicit none BEGIN_DOC ! Dressing matrix in N_det basis END_DOC integer :: i,j,m delta_ij = 0.d0 delta_ii = 0.d0 call H_apply_mrcc(delta_ij,delta_ii,N_states,N_det_non_ref,N_det_ref) END_PROVIDER BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det,N_states) ] implicit none BEGIN_DOC ! Dressed H with Delta_ij END_DOC integer :: i, j,istate,ii,jj do istate = 1,N_states do j=1,N_det do i=1,N_det h_matrix_dressed(i,j,istate) = h_matrix_all_dets(i,j) enddo enddo do ii = 1, N_det_ref i =idx_ref(ii) h_matrix_dressed(i,i,istate) += delta_ii(istate,ii) do jj = 1, N_det_non_ref j =idx_non_ref(jj) h_matrix_dressed(i,j,istate) += delta_ij(istate,jj,ii) h_matrix_dressed(j,i,istate) += delta_ij(istate,jj,ii) enddo enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ] implicit none BEGIN_DOC ! Eigenvectors/values of the CI matrix END_DOC integer :: i,j do j=1,N_states_diag do i=1,N_det CI_eigenvectors_dressed(i,j) = psi_coef(i,j) enddo enddo if (diag_algorithm == "Davidson") then integer :: istate istate = 1 call davidson_diag_mrcc(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed,& size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_determinants,istate) else if (diag_algorithm == "Lapack") then double precision, allocatable :: eigenvectors(:,:), eigenvalues(:) allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) allocate (eigenvalues(N_det)) call lapack_diag(eigenvalues,eigenvectors, & H_matrix_dressed,size(H_matrix_dressed,1),N_det) CI_electronic_energy_dressed(:) = 0.d0 do i=1,N_det CI_eigenvectors_dressed(i,1) = eigenvectors(i,1) enddo integer :: i_state double precision :: s2 i_state = 0 if (s2_eig) then do j=1,N_det call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2) if(dabs(s2-expected_s2).le.0.3d0)then i_state += 1 do i=1,N_det CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j) enddo CI_electronic_energy_dressed(i_state) = eigenvalues(j) CI_eigenvectors_s2_dressed(i_state) = s2 endif if (i_state.ge.N_states_diag) then exit endif enddo else do j=1,N_states_diag call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2) i_state += 1 do i=1,N_det CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j) enddo CI_electronic_energy_dressed(i_state) = eigenvalues(j) CI_eigenvectors_s2_dressed(i_state) = s2 enddo endif deallocate(eigenvectors,eigenvalues) endif END_PROVIDER BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ] implicit none BEGIN_DOC ! N_states lowest eigenvalues of the dressed CI matrix END_DOC integer :: j character*(8) :: st call write_time(output_determinants) do j=1,N_states_diag CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion enddo END_PROVIDER subroutine diagonalize_CI_dressed(lambda) implicit none BEGIN_DOC ! Replace the coefficients of the CI states by the coefficients of the ! eigenstates of the CI matrix END_DOC double precision, intent(in) :: lambda integer :: i,j do j=1,N_states_diag do i=1,N_det psi_coef(i,j) = lambda * CI_eigenvectors_dressed(i,j) + (1.d0 - lambda) * psi_coef(i,j) enddo call normalize(psi_coef(1,j), N_det) enddo SOFT_TOUCH psi_coef end