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
