def __init__(self, filename=None, pickleddata=None):
"""Initialize."""
self.poscar = poscar.POSCAR()
self.grid = Grid3D()
self.additional = []
if filename:
self.load_file(open_by_suffix(filename), pickleddata)
def __init__(self, filename=None):
"""Initialize."""
super(EIGENVAL, self).__init__()
self.natom = 0
#
if filename:
self.load_file(open_by_suffix(filename))
def __init__(self, filename=None):
"""Initialize."""
self.natom = 0
self.nbands = 0
self.dos_container = list()
if filename:
self.load_file(open_by_suffix(filename))
def __init__(self, filename=None):
"""Initialize."""
self.system_name = ""
self.atoms = []
#
self.qpts = []
self.freqs = []
#
if filename:
self.load_file(open_by_suffix(filename))
def __init__(self, filename=None):
"""Initialize."""
self.natom = 0
self.positions = []
self.charges = []
self.mindists = []
self.vols = []
self.vaccharge = 0
self.vacvol = 0
self.nelectron = 0
if filename:
self.parse(open_by_suffix(filename))
def __init__(self, filename=None):
"""Initialize.
Parameters
----------
arg: str
XDATCAR file name
"""
super(XDATCAR, self).__init__()
self.configurations = []
if filename:
self.load_file(open_by_suffix(filename))
def __init__(self, arg=None):
"""Initialization.
Parameters
-----------
arg: str
POSCAR file name, or list of POSCAR text.
"""
super(POSCAR, self).__init__()
POSCAR_POS.__init__(self)
if isinstance(arg, str):
poscar = open_by_suffix(arg).readlines()
self.load_array(poscar)
if isinstance(arg, (list, tuple)):
self.load_array(arg)
def __init__(self, filename=None):
"""Initialize."""
self.natom = 0
self.atomtypes = []
self.atomnums = []
self.posforce = []
self.posforce_title = []
self.atom_names = []
self.fermi = 0.0
self.site_label = []
self.numk = 0
self.nkdim = 0
self.nbands = 0
self.magnetizations = []
self.total_charges = []
self.kvecs = []
self.weights = []
if filename:
self.load_file(open_by_suffix(filename))
def __init__(self, filename=None, pickleddata=None):
"""Initialize."""
super(CHGCAR, self).__init__(None)
self.spin = 1
if filename:
self.load_file(open_by_suffix(filename), pickleddata)
def __init__(self, filename=None, phase_read=False):
"""Initialize."""
super(PROCAR, self).__init__()
if filename:
self.load_file(open_by_suffix(filename), phase_read)