From 9f49da3936e8b83e60d6de8f0d7d236f0678f3b6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Sun, 8 Nov 2020 16:15:32 +0100 Subject: [PATCH] Fixed rPT2 broken in prev commit --- src/cipsi/selection.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 6c1adfde..fd434c1e 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -835,7 +835,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d alpha_h_psi = mat(istate, p1, p2) do jstate=1,N_states - pt2_data % overlap(jstate,istate) += coef(jstate) * alpha_h_psi + pt2_data % overlap(jstate,istate) += coef(jstate) * coef(istate) enddo pt2_data % variance(istate) += alpha_h_psi * alpha_h_psi