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
Attributes
File of the current Sile
File of the current Sile
- base_directory(relative_to='.')
Retrieve the base directory of the file, relative to the path relative_to
- close()
- dir_file(filename=None, filename_base='')
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-orderedret_index (
bool
, optional) – return sorted indices
- Returns:
geometry (
Geometry
) – 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(units: sisl.typing.UnitsVar = 'eV')[source]
Read DOS, as calculated and written by VASP
The energy points are shifted to the Fermi level.
- Parameters:
units – 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 [source]
Query the Fermi-level contained in the file
- Returns:
float
– 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.
- property base_file
File of the current Sile
- property file
File of the current Sile