def _get_calc(self, kp=None):
if not kp:
kp = Common.kpoints_mesh()
calc = self.calc_cls()
calc.use_code(self.code)
calc.set_computer(self.computer)
calc.use_settings(Common.settings())
calc.use_structure(Common.cif())
calc.use_kpoints(kp)
calc.use_paw(Common.paw_in(), kind='In')
calc.use_paw(Common.paw_as(), kind='As')
return calc, calc.get_inputs_dict()
def _get_calc(self, stype, ktype):
calc = self.calc_cls()
calc.use_code(self.code)
calc.set_computer(self.computer)
calc.set_resources({'num_machines': 1, 'num_mpiprocs_per_machine': 1})
calc.use_settings(Common.settings())
if stype == 's':
calc.use_structure(Common.structure())
else:
calc.use_structure(Common.cif())
if ktype == 'm':
calc.use_kpoints(Common.kpoints_mesh())
else:
calc.use_kpoints(Common.kpoints_list())
calc.use_paw(self.paw_in, kind='In')
calc.use_paw(self.paw_as, kind='As')
return calc
def _get_calc(self, kp=None, no_wdat=False):
if not kp:
kp = Common.kpoints_mesh()
calc = self.calc_cls()
calc.use_code(self.code)
calc.set_computer(self.computer)
calc.use_settings(Common.settings())
calc.inp.settings.update_dict({'icharg': 11})
calc.use_structure(Common.cif())
calc.use_kpoints(kp)
calc.use_paw(Common.paw_in(), kind='In')
calc.use_paw(Common.paw_as(), kind='As')
calc.use_charge_density(Common.charge_density())
calc.use_wavefunctions(Common.wavefunctions())
calc.use_wannier_settings(Common.win())
if not no_wdat:
calc.use_wannier_data(self.wdat)
return calc, calc.get_inputs_dict()