sisl.io.vasp.doscarSileVASP

class sisl.io.vasp.doscarSileVASP(filename, *args, **kwargs)

Bases: SileVASP

Density of states output

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
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([units])	Read DOS, as calculated and written by VASP
read_fermi_level([units])	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', *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

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:

[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 – reordered geometry

Return type:

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(units: sisl.typing.UnitsVar = 'eV')

Read DOS, as calculated and written by VASP

The energy points are shifted to the Fermi level.

Parameters:

units (sisl.typing.UnitsVar) – selects units in the returned data

Returns:

• E (numpy.ndarray) – energy points (units as selected in argument)

• DOS (numpy.ndarray) – DOS points (units of 1/energy_units)

read_fermi_level(units: sisl.typing.UnitsVar = 'eV') → float

Query the Fermi-level contained in the file

Returns:

fermi-level of the system

Return type:

float

Parameters:

units (sisl.typing.UnitsVar)

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.