diff --git a/src/cipsi/cipsi.irp.f b/src/cipsi/cipsi.irp.f index 3b344f62..f3a77609 100644 --- a/src/cipsi/cipsi.irp.f +++ b/src/cipsi/cipsi.irp.f @@ -130,7 +130,13 @@ subroutine run_cipsi if (qp_stop()) exit enddo - if ((.not.qp_stop()).and.(N_det > N_det_max)) then + ! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2 + if ((.not.qp_stop()).and. & + (N_det > N_det_max) .and. & + (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. & + (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.& + (correlation_energy_ratio <= correlation_energy_ratio_max) & + ) then if (do_pt2) then call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index 6a14fbf3..0b9a3548 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -119,7 +119,13 @@ subroutine run_stochastic_cipsi if (qp_stop()) exit enddo - if ((.not.qp_stop()).and.(N_det > N_det_max)) then + ! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2 + if ((.not.qp_stop()).and. & + (N_det > N_det_max) .and. & + (maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. & + (maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.& + (correlation_energy_ratio <= correlation_energy_ratio_max) & + ) then call pt2_dealloc(pt2_data) call pt2_dealloc(pt2_data_err) call pt2_alloc(pt2_data, N_states)