From ed7aeac2f6acc2917a6a1c5c5b31e6b631682813 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 10 May 2017 01:34:29 +0200 Subject: [PATCH] Cleaned PT2 stoch --- plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 0d138493..28a63bc9 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -278,6 +278,13 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove, end if end do pullLoop + E0 = sum(pt2_detail(1,:first_det_of_teeth(tooth)-1)) + prop = ((1d0 - dfloat(comb_teeth - tooth + 1) * comb_step) - pt2_cweight(first_det_of_teeth(tooth)-1)) + prop = prop * pt2_weight_inv(first_det_of_teeth(tooth)) + E0 += pt2_detail(1,first_det_of_teeth(tooth)) * prop + pt2(1) = E0 + (sumabove(tooth) / Nabove(tooth)) + eqt = sqrt(1d0 / (Nabove(tooth)-1) * abs(sum2above(tooth) / Nabove(tooth) - (sumabove(tooth)/Nabove(tooth))**2)) + call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_pull_socket(zmq_socket_pull) call sort_selection_buffer(b)