From 10446b66bd75e906a37a2af35905abaaf068dda5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 25 Mar 2022 15:29:28 +0100 Subject: [PATCH] Minor change --- src/cipsi/selection.irp.f | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index f1ec6ff6..e62d5c8a 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -783,7 +783,9 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d alpha_h_psi = mat(istate, p1, p2) - pt2_data % overlap(:,istate) = pt2_data % overlap(:,istate) + coef(:) * coef(istate) + do k=1,N_states + pt2_data % overlap(k,istate) = pt2_data % overlap(k,istate) + coef(k) * coef(istate) + end do pt2_data % variance(istate) = pt2_data % variance(istate) + alpha_h_psi * alpha_h_psi pt2_data % pt2(istate) = pt2_data % pt2(istate) + e_pert(istate)