Commit 53f9b02d authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added starting point for GW

parent 2f5fb0c8
......@@ -359,7 +359,20 @@ class ExcitingParserContext(object):
# with open(gwFile) as fIn:
# subParser.parseFile(fIn)
def onClose_section_method(self, backend, gIndex, value):
if value["electronic_structure_method"][-1] == "G0W0":
gi = backend.openSection("section_method_to_method_refs")
backend.addValue("method_to_method_ref", (gIndex - 1))
backend.addValue("method_to_method_kind", 'starting_point')
backend.closeSection("section_method_to_method_refs", gi)
gi = backend.openSection("section_calculation_to_calculation_refs")
backend.addValue("calculation_to_calculation_ref", (self.CalculationGIndex - 1))
backend.addValue("calculation_to_calculation_kind", 'starting_point')
backend.closeSection("section_calculation_to_calculation_refs", gi)
def onOpen_section_single_configuration_calculation(self, backend, gIndex, value):
self.CalculationGIndex = gIndex
mainFileDescription = \
......
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