From d20ac13c4f3d5b4d7d2007253aaee689a6b121b5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 18 Feb 2025 11:55:25 +0100 Subject: [PATCH] Added del orbs in reorder_casscf --- src/casscf_cipsi/reorder_orb.irp.f | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/casscf_cipsi/reorder_orb.irp.f b/src/casscf_cipsi/reorder_orb.irp.f index 3cb90522..865edd65 100644 --- a/src/casscf_cipsi/reorder_orb.irp.f +++ b/src/casscf_cipsi/reorder_orb.irp.f @@ -26,6 +26,11 @@ subroutine reorder_orbitals_for_casscf array(iorb) = 3 * mo_num + i enddo + do i = 1, n_del_orb + iorb = list_del(i) + array(iorb) = 4 * mo_num + i + enddo + do i = 1, mo_num iorder(i) = i enddo