From a86a95c35cbfef413d495836b867f8aa6ee5b995 Mon Sep 17 00:00:00 2001 From: Sebastian Mai Date: Wed, 8 May 2024 10:56:05 +0200 Subject: [PATCH] setup_traj.py: fixed typo for option ngt --- bin/setup_traj.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/setup_traj.py b/bin/setup_traj.py index 5b92829..c4fb59b 100755 --- a/bin/setup_traj.py +++ b/bin/setup_traj.py @@ -278,7 +278,7 @@ def all(iterable): 'description': 'mixed gradients are calculated as linear combination of MCH gradients only', 'required': [] }, - 2: {'name': 'ngh', + 2: {'name': 'ngt', 'description': 'mixed gradients are calculated by correction of MCH gradients with non-adiabatic coupling vector', 'required': ['nacdr'] },