Commit f50fc0ac authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added bandstructure parsing

parent 6c9b6e67
......@@ -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")
]),
......
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