def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ): File.__init__( self, path, opts, sysopts ) self.geom = Geometry( 'CHGCAR' ) self.species = {} self._natom = 0 self.voldata = {} self.volcol = 5
def read( self, opts = None ): self.rewind() self.clean() self.state( 4, self.read_np ) File.run( self, 4 ) self.state( 5, self.read_points ) File.run( self,5 )
def read(self, opts=None): self.rewind() self.clean() self.state(2, self.read_lattice_vectors) File.run(self, 2) # self.state( 25, self.read_positions ) self.state(29, self.read_positions) # self.state( 31, self.read_positions ) File.run(self) self.geom.gen_species()
def read( self, opts = None ): self.rewind() self.clean() # self.state( 1, self.comment ) self.state( 2, self.read_nions ) # self.state( 3, self.comment ) self.state( 4, self.read_efermi ) # self.state( 5, self.comment ) self.state( 6, self.read_nelect ) # self.state( 7, self.comment ) # self.state( 8, self.comment ) self.state( 8, self.read_bands ) File.run( self, 8 )
def read( self, opts = None ): self.rewind() self.clean() self.state( 1, self.comment ) self.state( 2, self.read_types_header ) self.state( 3, self.comment ) self.state( 4, self.read_types ) File.run( self, 4 ) self.state( 4 + self.types, self.comment ) self.state( 4 + self.types + 2, self.comment ) self.state( 4 + self.types + 3, self.read_ions ) File.run( self ) self.geom.gen_species()
def read( self, opts = None ): self.rewind() self.clean() self.state( 1, self.comment ) self.state( 2, self.read_lattice_constant ) self.state( 3, self.read_lattice_vectors ) File.run( self, 3 ) self.state( 6, self.read_types ) self.state( 8, self.comment ) self.state( 9, self.read_position_type ) # self.state( 8, self.read_position_type ) self.state( 10, self.read_positions ) File.run( self ) self.geom.gen_species() self.geom.check()
def read( self, opts = None ): self.rewind() self.clean() self.state( 1, self.comment ) self.state( 2, self.read_lattice_constant ) self.state( 3, self.read_lattice_vectors ) File.run( self, 3 ) self.state( 6, self.read_types ) # self.state( 8, self.comment ) self.state( 8, self.read_position_type ) self.state( 9, self.read_positions ) File.run( self, 9 ) eor = 9 + self._natom + 1 self.state( eor , self.read_gdim ) File.run( self, eor ) self.state( eor + 1 , self.read_voldata ) File.run( self ) self.geom.gen_species()
def __init__(self, path=None, opts="", sysopts={"verbose": False, "debug": False}): File.__init__(self, path, opts, sysopts) self.geom = Geometry("SCCOUT") self.species = {}
def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ): File.__init__( self, path, opts, sysopts ) self.alpha = {} self.beta = {}
def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ): File.__init__( self, path, opts, sysopts ) self.geom = Geometry( 'UPOT' ) self.reference_upot = None