sisl.io.vasp.eigenvalSileVASP

class sisl.io.vasp.eigenvalSileVASP

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 – 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(ret_k=False, units='eV')[source]

Read eigenvalues as calculated by VASP

Parameters:

ret_k (bool) – also return k points and weights
units (str | Mapping[str, str] | Sequence[str]) – 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