tblite_wavefunction_fermi Module Reference

Implementation of a Fermi distribution for filling the electronic levels. More...

Functions/Subroutines
subroutine, public	get_fermi_filling (nel, kt, emo, homo, focc, e_fermi)

Detailed Description

Implementation of a Fermi distribution for filling the electronic levels.

Function/Subroutine Documentation

get_fermi_filling()

subroutine, public tblite_wavefunction_fermi::get_fermi_filling	(	real(wp), intent(in)	nel,
		real(wp), intent(in)	kt,
		real(wp), dimension(:), intent(in)	emo,
		integer, intent(out)	homo,
		real(wp), dimension(:), intent(out)	focc,
		real(wp), intent(out)	e_fermi )

Parameters

[in]	nel	Number of electrons
[in]	emo	Molecular orbital energy levels
[in]	kt	Electronic temperature in atomic units
[out]	homo	Index of the highest occupied molecular orbital
[out]	focc	Occupation numbers
[out]	e_fermi	Fermi energy