sisl.io.siesta.pdosSileSiesta

class sisl.io.siesta.pdosSileSiesta(filename, mode='r', comment=None, *args, **kwargs)

Bases: sisl.io.siesta.SileSiesta

Projected DOS file with orbital information

Data file containing the PDOS as calculated by Siesta.

Methods

`dir_file`([filename, filename_base])	File of the current Sile
`read`(args, *kwargs)	Generic read method which should be overloaded in child-classes
`read_data`([as_dataarray])	Returns data associated with the PDOS file
`read_geometry`()	Read the geometry with coordinates and correct orbital counts
`write`(args, *kwargs)	Generic write method which should be overloaded in child-classes
`base_file`	File of the current Sile
`file`	File of the current Sile

__init__(filename, mode='r', comment=None, *args, **kwargs)

property base_file: File of the current Sile

dir_file(filename=None, filename_base=''): File of the current Sile

property file: File of the current Sile

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters: kwargs – keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_data(as_dataarray=False)[source]

Returns data associated with the PDOS file

For spin-polarized calculations the returned values are up/down, orbitals, energy. For non-collinear calculations the returned values are sum/x/y/z, orbitals, energy.

Parameters

as_dataarray (bool, optional) – If True the returned PDOS is a xarray.DataArray with energy, spin and orbital information as coordinates in the data. The geometry, unit and Fermi level are stored as attributes in the DataArray.

Returns

geom (Geometry instance with positions, atoms and orbitals.)
E (the energies at which the PDOS has been evaluated at (if Fermi-level present in file energies are shifted to \(E - E_F = 0\)).)
PDOS (an array of DOS with dimensions (nspin, geom.no, len(E)) (with different spin-components) or (geom.no, len(E)) (spin-symmetric).)
DataArray (if as_dataarray is True, only this data array is returned, in this case all data can be post-processed using the xarray selection routines.)

read_geometry()[source]: Read the geometry with coordinates and correct orbital counts

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters: **kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.