From 1085271cc0c09f15e4e77263931cb4a12ce930d0 Mon Sep 17 00:00:00 2001 From: "Kevin J. Sung" Date: Mon, 8 Jul 2024 22:05:26 -0400 Subject: [PATCH] use nao instead of nao_nr() (#278) --- python/ffsim/molecular_data.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/python/ffsim/molecular_data.py b/python/ffsim/molecular_data.py index 04f7e23e3..bd7dccd7d 100644 --- a/python/ffsim/molecular_data.py +++ b/python/ffsim/molecular_data.py @@ -142,7 +142,7 @@ def from_scf( # Get core energy and one- and two-body integrals. if active_space is None: - norb = mol.nao_nr() + norb = mol.nao active_space = range(norb) active_space = list(active_space) norb = len(active_space)