BEGIN_PROVIDER [double precision, CI_eigenvectors_sc2_no_amp, (N_det,N_states_diag)] &BEGIN_PROVIDER [double precision, CI_eigenvectors_s2_sc2_no_amp, (N_states_diag)] &BEGIN_PROVIDER [double precision, CI_electronic_energy_sc2_no_amp, (N_states_diag)] implicit none integer :: i,j,k,l integer, allocatable :: idx(:) integer, allocatable :: holes_part(:,:) double precision, allocatable :: e_corr(:,:) double precision, allocatable :: accu(:) double precision, allocatable :: ihpsi_current(:) double precision, allocatable :: H_jj(:),H_jj_total(:),S2_jj(:) integer :: number_of_particles, number_of_holes, n_h,n_p allocate(e_corr(N_det_non_ref,N_states),ihpsi_current(N_states),accu(N_states),H_jj(N_det_non_ref),idx(0:N_det_non_ref)) allocate(H_jj_total(N_det),S2_jj(N_det)) allocate(holes_part(N_det,2)) accu = 0.d0 do i = 1, N_det_non_ref holes_part(i,1) = number_of_holes(psi_non_ref(1,1,i)) holes_part(i,2) = number_of_particles(psi_non_ref(1,1,i)) call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,& size(psi_ref_coef_interm_norm,1), N_states,ihpsi_current) do j = 1, N_states e_corr(i,j) = psi_non_ref_coef(i,j) * ihpsi_current(j) * inv_norm_psi_ref(j) accu(j) += e_corr(i,j) enddo enddo print *, 'accu = ',accu double precision :: hjj,diag_h_mat_elem do i = 1, N_det_non_ref H_jj(i) = 0.d0 n_h = holes_part(i,1) n_p = holes_part(i,2) integer :: degree ! do j = 1, N_det_non_ref ! call get_excitation_degree(psi_non_ref(1,1,i),psi_non_ref(1,1,j),degree,N_int) ! if(degree .gt. 2)then ! if(n_h + holes_part(j,1) .gt. 2 .or. n_p + holes_part(j,2) .gt. 2 ) then ! H_jj(i) += e_corr(j,1) ! endif ! endif ! enddo call filter_not_connected(psi_non_ref,psi_non_ref(1,1,i),N_int,N_det_non_ref,idx) do j = 1, idx(0) if(n_h + holes_part(idx(j),1) .gt. 2 .or. n_p + holes_part(idx(j),2) .gt. 2 ) then H_jj(i) += e_corr(idx(j),1) endif enddo enddo do i=1,N_Det H_jj_total(i) = diag_h_mat_elem(psi_det(1,1,i),N_int) call get_s2(psi_det(1,1,i),psi_det(1,1,i),N_int,S2_jj(i)) enddo do i = 1, N_det_non_ref H_jj_total(idx_non_ref(i)) += H_jj(i) enddo print *, 'coef' call davidson_diag_hjj_sjj(psi_det,CI_eigenvectors_sc2_no_amp,H_jj_total,S2_jj,CI_electronic_energy_sc2_no_amp,size(CI_eigenvectors_sc2_no_amp,1),N_Det,N_states,N_states_diag,N_int,6) do i = 1, N_det hjj = diag_h_mat_elem(psi_det(1,1,i),N_int) ! if(hjj<-210.d0)then ! call debug_det(psi_det(1,1,i),N_int) ! print *, CI_eigenvectors_sc2_no_amp((i),1),hjj, H_jj_total(i) ! endif enddo print *, 'ref',N_det_ref do i =1, N_det_ref call debug_det(psi_det(1,1,idx_ref(i)),N_int) print *, CI_eigenvectors_sc2_no_amp(idx_ref(i),1), H_jj_total(idx_ref(i)) enddo print *, 'non ref',N_det_non_ref do i=1, N_det_non_ref hjj = diag_h_mat_elem(psi_non_ref(1,1,i),N_int) ! print *, CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),H_jj_total(idx_non_ref(i)), H_jj(i) ! if(dabs(CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1)).gt.1.d-1)then ! if(hjj<-210.d0)then ! call debug_det(psi_det(1,1,idx_non_ref(i)),N_int) ! write(*,'(10(F16.10,X))') CI_eigenvectors_sc2_no_amp(idx_non_ref(i),1),hjj, H_jj(i),H_jj_total(idx_non_ref(i)) ! endif enddo ! do i = 1, N_det ! print *, CI_eigenvectors_sc2_no_amp(i,1) ! enddo do i=1,N_states_diag CI_eigenvectors_s2_sc2_no_amp(i) = S2_jj(i) enddo deallocate(e_corr,ihpsi_current,accu,H_jj,idx,H_jj_total,s2_jj,holes_part) END_PROVIDER BEGIN_PROVIDER [ double precision, CI_energy_sc2_no_amp, (N_states_diag) ] implicit none BEGIN_DOC ! N_states lowest eigenvalues of the CI matrix END_DOC integer :: j character*(8) :: st call write_time(output_determinants) do j=1,min(N_det,N_states_diag) CI_energy_sc2_no_amp(j) = CI_electronic_energy_sc2_no_amp(j) + nuclear_repulsion enddo do j=1,min(N_det,N_states) write(st,'(I4)') j call write_double(output_determinants,CI_energy_sc2_no_amp(j),'Energy of state '//trim(st)) call write_double(output_determinants,CI_eigenvectors_s2_sc2_no_amp(j),'S^2 of state '//trim(st)) enddo END_PROVIDER subroutine diagonalize_CI_sc2_no_amp implicit none integer :: i,j do j=1,N_states do i=1,N_det psi_coef(i,j) = CI_eigenvectors_sc2_no_amp(i,j) enddo enddo SOFT_TOUCH ci_eigenvectors_s2_sc2_no_amp ci_eigenvectors_sc2_no_amp ci_electronic_energy_sc2_no_amp ci_energy_sc2_no_amp psi_coef end