From 65e124380af281cbb6b1ad54837ec8f74a12e7e8 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 1 Jun 2021 11:33:39 +0200 Subject: [PATCH] Fix bug with non-continuous active MOs and deleted --- src/bitmask/bitmasks.irp.f | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/bitmask/bitmasks.irp.f b/src/bitmask/bitmasks.irp.f index 91617397..27c7dc84 100644 --- a/src/bitmask/bitmasks.irp.f +++ b/src/bitmask/bitmasks.irp.f @@ -27,9 +27,7 @@ BEGIN_PROVIDER [ integer(bit_kind), full_ijkl_bitmask, (N_int) ] full_ijkl_bitmask(j) = 0_bit_kind do i=0,bit_kind_size-1 k=k+1 - if (mo_class(k) /= 'Deleted') then - full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i) - endif + full_ijkl_bitmask(j) = ibset(full_ijkl_bitmask(j),i) if (k == mo_num) exit enddo enddo