diff --git a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f index 204498af..c5f29511 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch.irp.f @@ -25,8 +25,9 @@ subroutine run E_CI_before = psi_energy(1) + nuclear_repulsion threshold_selectors = 1.d0 threshold_generators = 1.d0 - relative_error = 1.d-3 - absolute_error = 1.d-5 + relative_error=PT2_relative_error + absolute_error=PT2_absolute_error + call ZMQ_pt2(E_CI_before, pt2, relative_error, absolute_error, eqt) print *, 'Final step' print *, 'N_det = ', N_det