diff --git a/plugins/mrcepa0/dressing.irp.f b/plugins/mrcepa0/dressing.irp.f index ca9f00d2..f76dca37 100644 --- a/plugins/mrcepa0/dressing.irp.f +++ b/plugins/mrcepa0/dressing.irp.f @@ -128,8 +128,8 @@ END_PROVIDER do i=1,N_det_ref do j=1,i call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int) - if(no_mono_dressing .and. degree == 1) cycle delta_cas(i,j,i_state) = 0d0 + if(no_mono_dressing .and. degree == 1) cycle do k=1,N_det_non_ref call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk) @@ -137,10 +137,14 @@ END_PROVIDER delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k) end do - delta_cas(j,i,i_state) = delta_cas(i,j,i_state) end do end do !$OMP END PARALLEL DO + do i=1,N_det_ref + do j=1,i + delta_cas(j,i,i_state) = delta_cas(i,j,i_state) + end do + end do end do END_PROVIDER