From 52c460367de1ba0e584d4668aca79fa9ec6549a1 Mon Sep 17 00:00:00 2001 From: ydamour Date: Mon, 11 Apr 2022 13:55:00 +0200 Subject: [PATCH] fix error pt2 --- src/cipsi/selection.irp.f | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 2d8d34d5..1317fcf3 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -834,12 +834,13 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d endif end select - end do - ! To force the inclusion of determinants with a positive pt2 contribution - if (e_pert(istate) > 1d-8) then - w = -huge(1.0) - endif + ! To force the inclusion of determinants with a positive pt2 contribution + if (e_pert(istate) > 1d-8) then + w = -huge(1.0) + endif + + end do !!!BEGIN_DEBUG ! ! To check if the pt2 is taking determinants already in the wf