BEGIN_PROVIDER [double precision, f_psi_cas_ab_old, (n_points_final_grid,N_states)] implicit none BEGIN_DOC ! ! Function f_{\Psi^B}(r,r) of Eq. (22) of J. Chem. Phys. 149, 194301 (2018) on each point of the grid and for all states ! ! Assumes that the wave function in psi_det is developped within an active space defined ! END_DOC integer :: ipoint,k,l,istate double precision :: wall0,wall1 print*,'Providing f_psi_cas_ab_old ..... ' provide full_occ_2_rdm_ab_mo call wall_time(wall0) provide core_inact_act_V_kl_contracted full_occ_2_rdm_cntrctd !$OMP PARALLEL & !$OMP DEFAULT (NONE) & !$OMP PRIVATE (ipoint,k,l,istate) & !$OMP SHARED (n_core_inact_act_orb, n_points_final_grid, full_occ_2_rdm_cntrctd, core_inact_act_V_kl_contracted, f_psi_cas_ab_old,N_states) !$OMP DO do istate = 1, N_states do ipoint = 1, n_points_final_grid f_psi_cas_ab_old(ipoint,istate) = 0.d0 do l = 1, n_core_inact_act_orb ! 2 do k = 1, n_core_inact_act_orb ! 1 f_psi_cas_ab_old(ipoint,istate) += core_inact_act_V_kl_contracted(k,l,ipoint) * full_occ_2_rdm_cntrctd(k,l,ipoint,istate) enddo enddo enddo enddo !$OMP END DO !$OMP END PARALLEL call wall_time(wall1) print*,'Time to provide f_psi_cas_ab_old = ',wall1 - wall0 END_PROVIDER