diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py index e4991f815e8262048d97a36d4a5bf3fe7df0cc28..c69ff3c228eab5d3411726ffc52d2e2170fe90a8 100644 --- a/parser/parser-exciting/parser_exciting.py +++ b/parser/parser-exciting/parser_exciting.py @@ -33,6 +33,7 @@ class ExcitingParserContext(object): self.unit_cell_vol = 0 self.xcName = None self.gmaxvr = 0 + self.energy_thresh = [] def onOpen_section_system(self, backend, gIndex, section): self.secSystemIndex = gIndex @@ -297,11 +298,10 @@ class ExcitingParserContext(object): def onClose_section_method(self, backend, gIndex, section): - energy_thresh = section["x_exciting_scf_threshold_energy_change"][0] -# print("energy_thresh=", energy_thresh) - backend.addValue('scf_threshold_energy_change', energy_thresh) if gIndex == self.secMethodIndex: backend.addValue('electronic_structure_method', "DFT") + energy_thresh = section["x_exciting_scf_threshold_energy_change"][0] + backend.addValue('scf_threshold_energy_change', energy_thresh) mainFileDescription = \ SM(name = "root matcher",