From 7b6c0e13ebbd3b2696cc98f20de5e41b3d9a13bf Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 1 Sep 2020 01:08:03 +0200 Subject: [PATCH] Changed normalization in PT2 --- src/cipsi/selection.irp.f | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 6813b5a1..9390a9bf 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -789,7 +789,8 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d ! Gram-Schmidt using input overlap matrix do istate=1,N_states do jstate=1,istate-1 - coef(istate) = coef(istate) - pt2_overlap(istate,jstate)/(1.d0+pt2_overlap(jstate,jstate)) * coef(jstate) + if ( (pt2_overlap(istate,jstate) == 0.d0).or.(pt2_overlap(jstate,jstate) == 0.d0) ) cycle + coef(istate) = coef(istate) - pt2_overlap(istate,jstate)/pt2_overlap(jstate,jstate) * coef(jstate) enddo enddo