pdosSileSiesta

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

Projected DOS file with orbital information

Data file containing the PDOS as calculated by Siesta.

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(self, filename[, mode, comment])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_data(self[, as_dataarray])	Returns data associated with the PDOS file
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

exist(self)

Query whether the file exists

property file

File of the current Sile

read(self, *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(self, as_dataarray=False)

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

geomGeometry instance with positions, atoms and orbitals.

Ethe energies at which the PDOS has been evaluated at (if Fermi-level present in file energies are shifted to \(E - E_F = 0\)).

PDOSan array of DOS with dimensions (nspin, geom.no, len(E)) (with different spin-components) or (geom.no, len(E)) (spin-symmetric).

DataArrayif as_dataarray is True, only this data array is returned, in this case all data can be post-processed using the xarray selection routines.

write(self, *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.