sisl.io.vasp.doscarSileVASP

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

Bases: sisl.io.vasp.SileVASP

Density of states output

Methods

dir_file([filename, filename_base])	File of the current Sile
geometry_group(geometry[, ret_index])	Order atoms in geometry according to species such that all of one specie is consecutive
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_data()	Read DOS, as calculated and written by VASP
read_fermi_level()	Query the Fermi-level contained in the file
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

static geometry_group(geometry, ret_index=False)

Order atoms in geometry according to species such that all of one specie is consecutive

When creating VASP input files (poscarSileVASP for instance) the equivalent POTCAR file needs to contain the pseudos for each specie as they are provided in blocks.

I.e. for a geometry like this: .. code:

[Atom(6), Atom(4), Atom(6)]

the resulting POTCAR needs to contain the pseudo for Carbon twice.

This method will re-order atoms according to the species”

Parameters

• geometry (Geometry) – geometry to be re-ordered

• ret_index (bool, optional) – return sorted indices

Returns

geometry

Return type

reordered geometry

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()

Read DOS, as calculated and written by VASP

Returns

• E (numpy.ndarray) – energy points (in eV)

• DOS (numpy.ndarray) – DOS points (in 1/eV)

read_fermi_level()

Query the Fermi-level contained in the file

Returns

Ef

Return type

fermi-level of the system

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.