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.read_eigs ) File.run( self )
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.read_name ) self.state( 2, self.read_lat_c ) self.state( 3, self.read_lat_vec ) File.run( self, 3 ) self.state( 6, self.read_types ) self.state( 8, self.comment ) self.state( 9, self.read_pt ) self.state( 10, self.read_positions ) 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( 'xyz' )
self.species = {}
def __init__( self, path = None, opts = "", sysopts = { "verbose" : False, "debug" : False } ):
File.__init__( self, path, opts, sysopts )
self.geom = Geometry( 'UPOT' )
self.reference = None