BEGIN_PROVIDER [ double precision, tc_transition_matrix_mo_beta, (mo_num, mo_num,N_states,N_states) ] &BEGIN_PROVIDER [ double precision, tc_transition_matrix_mo_alpha, (mo_num, mo_num,N_states,N_states) ] implicit none BEGIN_DOC ! tc_transition_matrix_mo_alpha(p,h,istate,jstate) = ! ! tc_transition_matrix_mo_beta(p,h,istate,jstate) = ! ! where are the left/right eigenvectors on a bi-ortho basis END_DOC integer :: i,j,istate,jstate,m,n,p,h double precision :: phase integer, allocatable :: occ(:,:) integer :: n_occ_ab(2),degree,exc(0:2,2,2) allocate(occ(N_int*bit_kind_size,2)) tc_transition_matrix_mo_alpha = 0.d0 tc_transition_matrix_mo_beta = 0.d0 do i = 1, N_det do j = 1, N_det call get_excitation_degree(psi_det(1,1,i),psi_det(1,1,j),degree,N_int) if(degree.gt.1)cycle do istate = 1, N_states do jstate = 1, N_states if (degree == 0)then call bitstring_to_list_ab(psi_det(1,1,i), occ, n_occ_ab, N_int) do p = 1, n_occ_ab(1) ! browsing the alpha electrons m = occ(p,1) tc_transition_matrix_mo_alpha(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate) enddo do p = 1, n_occ_ab(2) ! browsing the beta electrons m = occ(p,2) tc_transition_matrix_mo_beta(m,m,istate,jstate)+= psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate) enddo else call get_single_excitation(psi_det(1,1,j),psi_det(1,1,i),exc,phase,N_int) if (exc(0,1,1) == 1) then ! Single alpha h = exc(1,1,1) ! hole in psi_det(1,1,j) p = exc(1,2,1) ! particle in psi_det(1,1,j) tc_transition_matrix_mo_alpha(p,h,istate,jstate)+= & phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate) else ! Single beta h = exc(1,1,2) ! hole in psi_det(1,1,j) p = exc(1,2,2) ! particle in psi_det(1,1,j) tc_transition_matrix_mo_beta(p,h,istate,jstate)+= & phase * psi_l_coef_bi_ortho(i,istate) * psi_r_coef_bi_ortho(j,jstate) endif endif enddo enddo enddo enddo END_PROVIDER BEGIN_PROVIDER [double precision, tc_transition_matrix_mo, (mo_num, mo_num,N_states,N_states) ] implicit none BEGIN_DOC ! tc_transition_matrix_mo(p,h,istate,jstate) = \sum_{sigma=alpha,beta} ! ! where are the left/right eigenvectors on a bi-ortho basis END_DOC tc_transition_matrix_mo = tc_transition_matrix_mo_beta + tc_transition_matrix_mo_alpha END_PROVIDER BEGIN_PROVIDER [double precision, tc_spin_transition_matrix_mo, (mo_num, mo_num,N_states,N_states) ] implicit none BEGIN_DOC ! tc_spin_transition_matrix_mo = tc_transition_matrix_mo_alpha - tc_transition_matrix_mo_beta ! ! where are the left/right eigenvectors on a bi-ortho basis END_DOC tc_spin_transition_matrix_mo = tc_transition_matrix_mo_alpha - tc_transition_matrix_mo_beta END_PROVIDER BEGIN_PROVIDER [double precision, tc_bi_ortho_dipole, (3,N_states)] implicit none integer :: i,j,istate,m double precision :: nuclei_part(3) tc_bi_ortho_dipole = 0.d0 do istate = 1, N_states do i = 1, mo_num do j = 1, mo_num tc_bi_ortho_dipole(1,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) * mo_bi_orth_bipole_x(j,i) tc_bi_ortho_dipole(2,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) * mo_bi_orth_bipole_y(j,i) tc_bi_ortho_dipole(3,istate) += -(tc_transition_matrix_mo(j,i,istate,istate)) * mo_bi_orth_bipole_z(j,i) enddo enddo enddo nuclei_part = 0.d0 do m = 1, 3 do i = 1,nucl_num nuclei_part(m) += nucl_charge(i) * nucl_coord(i,m) enddo enddo ! do istate = 1, N_states do m = 1, 3 tc_bi_ortho_dipole(m,istate) += nuclei_part(m) enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, tc_transition_matrix_ao, (ao_num, ao_num,N_states,N_states) ] implicit none BEGIN_DOC ! tc_transition_matrix(p,h,istate,jstate) in the AO basis END_DOC integer :: i,j,k,l double precision :: dm_mo tc_transition_matrix_ao = 0.d0 integer :: istate,jstate do istate = 1, N_states do jstate = 1, N_states do i = 1, mo_num do j = 1, mo_num dm_mo = tc_transition_matrix_mo(j,i,jstate,istate) do k = 1, ao_num do l = 1, ao_num tc_transition_matrix_ao(l,k,jstate,istate) += mo_l_coef(l,j) * mo_r_coef(k,i) * dm_mo enddo enddo enddo enddo enddo enddo END_PROVIDER BEGIN_PROVIDER [ double precision, tc_spin_transition_matrix_ao, (ao_num, ao_num,N_states,N_states) ] implicit none BEGIN_DOC ! tc_spin_transition_matrix_ao(p,h,istate,jstate) in the AO basis END_DOC integer :: i,j,k,l double precision :: dm_mo tc_spin_transition_matrix_ao = 0.d0 integer :: istate,jstate do istate = 1, N_states do jstate = 1, N_states do i = 1, mo_num do j = 1, mo_num dm_mo = tc_spin_transition_matrix_mo(j,i,jstate,istate) do k = 1, ao_num do l = 1, ao_num tc_spin_transition_matrix_ao(l,k,jstate,istate) += mo_l_coef(l,j) * mo_r_coef(k,i) * dm_mo enddo enddo enddo enddo enddo enddo END_PROVIDER