! This subroutine makes Properties depend on DavidsonDressed. As Perturbation needs properties (???) ! everything is mixed up. This routine should be put somewhere else, in its own module maybe.... !subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st,minilist,idx_minilist,N_minilist) ! use bitmasks ! implicit none ! integer, intent(in) :: Nint,ndet,n_st ! integer(bit_kind), intent(in) :: det_pert(Nint,2) ! double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag(N_st) ! double precision :: i_O1_psi_array(N_st) ! double precision :: i_H_psi_array(N_st) ! ! integer, intent(in) :: N_minilist ! integer, intent(in) :: idx_minilist(0:N_det_selectors) ! integer(bit_kind), intent(in) :: minilist(Nint,2,N_det_selectors) ! ! BEGIN_DOC ! ! compute the perturbative contribution to the dipole moment of one determinant ! ! ! ! for the various n_st states, at various level of theory. ! ! ! ! c_pert(i) = /( - ) ! ! ! ! e_2_pert(i) = c_pert(i) * ! ! ! ! H_pert_diag(i) = c_pert(i)^2 * ! ! ! ! To get the contribution of the first order : ! ! ! ! = sum(over i) e_2_pert(i) ! ! ! ! To get the contribution of the diagonal elements of the second order : ! ! ! ! [ + + sum(over i) H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2] ! ! ! END_DOC ! ! integer :: i,j ! double precision :: diag_H_mat_elem ! integer :: exc(0:2,2,2) ! integer :: degree ! double precision :: phase,delta_e,h,oii,diag_o1_mat_elem ! integer :: h1,h2,p1,p2,s1,s2 ! ASSERT (Nint == N_int) ! ASSERT (Nint > 0) ! ! ! call i_O1_psi(mo_dipole_z,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_psi_array) ! call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array) ! ! h = diag_H_mat_elem(det_pert,Nint) ! oii = diag_O1_mat_elem(mo_dipole_z,det_pert,N_int) ! ! ! do i =1,N_st ! if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then ! c_pert(i) = -1.d0 ! e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0 ! else if (dabs(CI_electronic_energy(i) - h) > 1.d-6) then ! c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h) ! e_2_pert(i) = c_pert(i) * (i_O1_psi_array(i)+i_O1_psi_array(i) ) ! H_pert_diag(i) = e_2_pert(i) + c_pert(i) * c_pert(i) * oii ! else ! c_pert(i) = -1.d0 ! e_2_pert(i) = -dabs(i_H_psi_array(i)) ! H_pert_diag(i) = c_pert(i) * i_O1_psi_array(i) ! endif ! enddo !end