From ee40465648a2b937a2a95b3e013bf74a728c5861 Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Tue, 31 Mar 2020 14:32:26 -0500 Subject: [PATCH] kpt loop range in nexus script --- src/utils_complex/generate_pyscf_twists.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/utils_complex/generate_pyscf_twists.py b/src/utils_complex/generate_pyscf_twists.py index 78f2467f..0f05d52a 100644 --- a/src/utils_complex/generate_pyscf_twists.py +++ b/src/utils_complex/generate_pyscf_twists.py @@ -81,7 +81,7 @@ $system $twistinfo pwd_top = os.path.dirname(os.path.realpath(__file__)) -for i in range(2,3): +for i in range(len(allkpts)): jobdir=pwd_top + '/twist-{:02d}/'.format(i) if not restart: os.mkdir(jobdir)