diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py index dbfa6e13d31d4c84a8502097cc92c2ea09322116..85c794f6deea1eab7329e43e6443f6e08ae08b82 100644 --- a/parser/parser-exciting/parser_exciting.py +++ b/parser/parser-exciting/parser_exciting.py @@ -89,7 +89,7 @@ class ExcitingParserContext(object): backend.addValue('single_configuration_calculation_to_system_ref', self.secSystemIndex) dirPath = os.path.dirname(self.parser.fIn.name) dosFile = os.path.join(dirPath, "dos.xml") - bandFile = os.path.join(dirPath, "bandstructure.xml") + bandFile = os.path.join(dirPath, "sbandstructure.xml") fermiSurfFile = os.path.join(dirPath, "FERMISURF.bxsf") # inputFile = os.path.join(dirPath, "input.xml") gwFile = os.path.join(dirPath, "GW_INFO.OUT") @@ -259,6 +259,19 @@ class ExcitingParserContext(object): backend.addArrayValues('atom_labels', np.asarray(self.atom_labels)) self.atom_labels = [] + excSmearingKind = section["x_exciting_smearing_type"] + + smearing_internal_map = { + "Gaussian": ['gaussian'], + "Methfessel-Paxton 1": ['methfessel-paxton'], + "Methfessel-Paxton 2": ['methfessel-paxton'], + "Fermi Dirac": ['fermi'], + "libbzint": ['tetrahedra'] + } + + for smName in smearing_internal_map[excSmearingKind[0]]: + backend.addValue("smearing_kind", smName) + def onClose_x_exciting_section_atoms_group(self, backend, gIndex, section): fromB = unit_conversion.convert_unit_function("bohr", "m") formt = section['x_exciting_atom_position_format'] @@ -357,9 +370,9 @@ mainFileDescription = \ SM(r"\s*Total number of local-orbitals\s*:\s*(?P<x_exciting_lo>[-0-9.]+)"), SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<x_exciting_xc_functional>[-0-9.]+)", sections = ['x_exciting_section_xc']), -# SM(r"\s*Smearing scheme\s*:\s*(?P<x_exciting_smearing_type>[-a-zA-Z0-9]+)"), + SM(r"\s*Smearing scheme\s*:\s*(?P<x_exciting_smearing_type>[-a-zA-Z0-9]+)"), # SM(r"\s*Smearing width\s*:\s*(?P<x_exciting_smearing_width__hartree>[-0-9.]+)"), - SM(r"\s*Smearing scheme\s*:\s*(?P<smearing_kind>[-a-zA-Z0-9]+)"), +# SM(r"\s*Smearing scheme\s*:\s*(?P<smearing_kind>[-a-zA-Z0-9]+)"), SM(r"\s*Smearing width\s*:\s*(?P<smearing_width__hartree>[-0-9.]+)"), SM(r"\s*Using\s*(?P<x_exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing") ]),