From acc24db1ccdc8c2cb23b1f5255fc9ecfa632a627 Mon Sep 17 00:00:00 2001 From: Yuman Hordijk Date: Fri, 2 Feb 2024 16:24:39 +0100 Subject: [PATCH] Added the case of ioprel eq 0 --- src/tcutility/results/adf.py | 1 + 1 file changed, 1 insertion(+) diff --git a/src/tcutility/results/adf.py b/src/tcutility/results/adf.py index ebe87f28..20f1ef3b 100644 --- a/src/tcutility/results/adf.py +++ b/src/tcutility/results/adf.py @@ -49,6 +49,7 @@ def get_calc_settings(info: Result) -> Result: reader_adf = cache.get(info.files["adf.rkf"]) relativistic_type_map = { + 0: 'None', 1: 'scalar Pauli', 3: 'scalar ZORA', # scalar ZORA + MAPA 4: 'scalar ZORA + full pot.',