def __init__(self, calc=None, label=None, prefix=None, debug=False, colors=None): """Electronic Density Of States object. calc: quantum espresso calculator object label: the directory and prefix dos_energies print(pdos_info) to see the detail pdos_kinds[species][channel][ncomponents] """ if not calc and not label: raise ValueError('Please give one of them: calc or label') if label: calc = Espresso(label=label, prefix=prefix, debug=True) calc.read_results() self.debug = debug if self.debug: print(calc.results) self.directory = calc.directory self.label = calc.label self.prefix = calc.prefix self.efermi = calc.get_fermi_level() self.atoms = calc.results['atoms'] self.nspins = calc.get_number_of_spins() if self.nspins == 0: self.nspins = 1
def __init__(self, calc = None, label = None, ): """Electronic Density Of States object. calc: quantum espresso calculator object label: the directory and prefix """ if not calc and not label: raise ValueError('Please give one of them: calc or label') if label: calc = Espresso(label = label) calc.read_results() self.directory = calc.directory self.label = calc.label self.prefix = calc.prefix self.efermi = calc.get_fermi_level() self.atoms = calc.atoms self.nspins = calc.get_number_of_spins() if self.nspins == 0: self.nspins = 1