sisl.io.siesta.pdosSileSiesta

class sisl.io.siesta.pdosSileSiesta(filename, *args, **kwargs)

Bases: SileSiesta

Projected DOS file with orbital information

Data file containing the PDOS as calculated by Siesta.

Methods

base_directory([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
close()
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_fermi_level()	Returns the fermi-level
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
plot	Handles all plotting possibilities for a class

__init__(filename, mode='r', *args, **kwargs)

Just to pass away the args and kwargs

base_directory(relative_to='.')

Retrieve the base directory of the file, relative to the path relative_to

property base_file

File of the current Sile

close()

dir_file(filename=None, filename_base='')

File of the current Sile

property file

File of the current Sile

plot

Handles all plotting possibilities for a class

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: bool = 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:

• geom (Geometry) – instance with positions, atoms and orbitals.

• E (numpy.ndarray) – 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 (numpy.ndarray) – an array of DOS with dimensions (nspin, geom.no, len(E)) (with different spin-components) or (geom.no, len(E)) (spin-symmetric).

• all (xarray.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_fermi_level() → float

Returns the fermi-level

Return type:

float

read_geometry() → Geometry

Read the geometry with coordinates and correct orbital counts

Return type:

Geometry

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.