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