diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 80fdd4c7..25e6af77 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -21,7 +21,8 @@ BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states,psi_det_size) ] endif lambda_mrcc(k,i) = min(0.d0,psi_non_ref_coef(i,k)/ihpsi_current(k) ) lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) - if (lambda_pert / lambda_mrcc(k,i) < 0.5d0 ) then + if ((lambda_pert < 0.5d0 * lambda_mrcc(k,i)).or. & + (lambda_pert > 2.0d0 * lambda_mrcc(k,i)) ) then i_pert_count += 1 lambda_mrcc(k,i) = 0.d0 endif