sisl.io.vasp.eigenvalSileVASP

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

Bases: SileVASP

Kohn-Sham eigenvalues

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([ret_k, units])

Read eigenvalues as calculated by VASP

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

Attributes

base_file

File of the current Sile

file

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-ordered

  • ret_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(ret_k: bool = False, units: sisl.typing.UnitsVar = 'eV')[source]

Read eigenvalues as calculated by VASP

Parameters:

  • ret_k – also return k points and weights

  • units – selects units in the returned data

Returns:

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

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

  • weights (numpy.ndarray) – weights for k-points (if ret_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.

property base_file

File of the current Sile

property file

File of the current Sile