From bb80a3c2a2ac047c3bd435cc8ed28bb1dc1accee Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 25 Aug 2023 09:37:05 +0200 Subject: [PATCH] Minor fix in trexio import --- scripts/qp_import_trexio.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/scripts/qp_import_trexio.py b/scripts/qp_import_trexio.py index 2c829f5c..142411a6 100755 --- a/scripts/qp_import_trexio.py +++ b/scripts/qp_import_trexio.py @@ -459,8 +459,9 @@ def write_ezfio(trexio_filename, filename): beta = [ i for i in range(num_beta) ] if trexio.has_mo_spin(trexio_file): spin = trexio.read_mo_spin(trexio_file) - beta = [ i for i in range(mo_num) if spin[i] == 1 ] - beta = [ beta[i] for i in range(num_beta) ] + if max(spin) == 1: + beta = [ i for i in range(mo_num) if spin[i] == 1 ] + beta = [ beta[i] for i in range(num_beta) ] alpha = qp_bitmasks.BitMask(alpha) beta = qp_bitmasks.BitMask(beta )