sisl.io.vasp.eigenvalSileVASP

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

Bases: sisl.io.vasp.SileVASP

Kohn-Sham eigenvalues

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([k])

Read eigenvalues, as calculated and written by VASP

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(k=False)[source]

Read eigenvalues, as calculated and written by VASP

Parameters

k (bool, optional) – also return k points and weights

Returns

  • numpy.ndarray (all eigenvalues, shape (ns, nk, nb)) – where ns number of spin-components, nk number of k-points and nb number of bands

  • numpy.ndarray (k-points (if k is true), shape (nk, 3))

  • numpy.ndarray (weights for k-points (if k is true), shape (nk))

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.