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.',