EigenvalueElectron

class sisl.physics.EigenvalueElectron(c, parent=None, **info)

Eigenvalues of electronic states, no eigenvectors retained

This holds routines that enable the calculation of density of states.

Attributes

c
dkind	The data-type of the coefficient (in str)
dtype	Data-type for the coefficients
eig
info
parent
shape	Returns the shape of the coefficients

Methods

DOS(E[, distribution])	Calculate DOS for provided energies, E.
__init__(c[, parent])	Initialize self.
copy()	Return a copy (only the coefficients are copied).
degenerate(eps)	Find degenerate coefficients with a specified precision
iter([asarray])	An iterator looping over the coefficients in this system
occupation([distribution])	Calculate the occupations for the states according to a distribution function
sub(idx)	Return a new coefficient with only the specified coefficients

DOS(E, distribution='gaussian')

Calculate DOS for provided energies, E.

This routine calls sisl.physics.electron.DOS with appropriate arguments and returns the DOS.

See DOS for argument details.

c

copy()

Return a copy (only the coefficients are copied). parent and info are passed by reference

degenerate(eps)

Find degenerate coefficients with a specified precision

Parameters:

eps : float

the precision above which coefficients are not considered degenerate

Returns:

list of numpy.ndarray: a list of indices

dkind

The data-type of the coefficient (in str)

dtype

Data-type for the coefficients

eig

info

iter(asarray=False)

An iterator looping over the coefficients in this system

Parameters:

asarray: bool, optional

if true the yielded values are the coefficient vectors, i.e. a numpy array. Otherwise an equivalent object is yielded.

Yields:

coeff: Coefficent

the current coefficent as an object, only returned if asarray is false.

coeff: numpy.ndarray

the current the coefficient as an array, only returned if asarray is true.

occupation(distribution='fermi_dirac')

Calculate the occupations for the states according to a distribution function

Parameters:

distribution : str or func, optional

distribution used to find occupations

Returns:

numpy.ndarray : len(self) with occupation values

parent

shape

Returns the shape of the coefficients

sub(idx)

Return a new coefficient with only the specified coefficients

Parameters:

idx : int or array_like

indices that are retained in the returned object

Returns:

Coefficient

a new coefficient only containing the requested elements