def __init__(self, system, method=NickTransiesta(), path=None, identifier=None, parameters=DEFAULT, ): method = method.copy(solution_method=DIAGONALIZATION) ElectronicStructure.__init__(self, path=path, system=system, identifier=identifier, method=method, parameters=parameters, )
def __init__(self, system, method, path=None, electrode_runs=tuple(), cg_run=tuple(), identifier=None, parameters=DEFAULT, ): self.__electrode_runs = electrode_runs self.__input_atoms = None ElectronicStructure.__init__( self, system=system, method=method, path=path, identifier=identifier, parameters=parameters, inputs=electrode_runs, )