diff --git a/src/cipsi/stochastic_cipsi.irp.f b/src/cipsi/stochastic_cipsi.irp.f index 791656ce..b0a419de 100644 --- a/src/cipsi/stochastic_cipsi.irp.f +++ b/src/cipsi/stochastic_cipsi.irp.f @@ -64,6 +64,7 @@ subroutine run_stochastic_cipsi do while ( & (N_det < N_det_max) .and. & (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & + (maxval(abs(variance(1:N_states))) > variance_max) .and. & (correlation_energy_ratio <= correlation_energy_ratio_max) & ) write(*,'(A)') '--------------------------------------------------------------------------------' diff --git a/src/perturbation/EZFIO.cfg b/src/perturbation/EZFIO.cfg index b90a8961..168c3b0d 100644 --- a/src/perturbation/EZFIO.cfg +++ b/src/perturbation/EZFIO.cfg @@ -10,6 +10,12 @@ doc: The selection process stops when the largest |PT2| (for all the state) is l interface: ezfio,provider,ocaml default: 0.0001 +[variance_max] +type: Positive_float +doc: The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value +interface: ezfio,provider,ocaml +default: 0.0 + [pt2_relative_error] type: Normalized_float doc: Stop stochastic |PT2| when the relative error is smaller than `pT2_relative_error`