pengwann.occupations.gaussian

occupations.gaussian(eigenvalues, mu, sigma)

A Gaussian occupation function.

Parameters:

eigenvaluesndarray of float

The Kohn-Sham eigenvalues.

mufloat

The Fermi level.

sigmafloat

The smearing width.

Returns:

occupation_matrixndarray of float

The occupation matrix.

Notes

The definition of this occupation function is

\[f_{nk} = \frac{1}{2}\left[1 - \mathrm{erf}\left(\frac{\epsilon_{nk} - \mu}{\sigma}\right)\right]\]