tblite_xtbml_atomic_frontier Module Reference

compute atomic response function and effective H-L gap More...

Functions/Subroutines
subroutine, public	atomic_frontier_orbitals (focc, eps, aoat, c, s, response, egap, chempot, ehoao, eluao)
	compute atomic response function and atomic H-L gap and Fermi level

Detailed Description

compute atomic response function and effective H-L gap

Function/Subroutine Documentation

atomic_frontier_orbitals()

subroutine, public tblite_xtbml_atomic_frontier::atomic_frontier_orbitals	(	real(wp), dimension(:), intent(in)	focc,
		real(wp), dimension(:), intent(in)	eps,
		integer, dimension(:), intent(in)	aoat,
		real(wp), dimension(:,:), intent(in)	c,
		real(wp), dimension(:,:), intent(in)	s,
		real(wp), dimension(:), intent(out)	response,
		real(wp), dimension(:), intent(out)	egap,
		real(wp), dimension(:), intent(out)	chempot,
		real(wp), dimension(:), intent(out)	ehoao,
		real(wp), dimension(:), intent(out)	eluao )

compute atomic response function and atomic H-L gap and Fermi level

Parameters

[in]	aoat	get atom index of AO orbital
[in]	focc	occupation numbers
[in]	eps	orbital energies
[in]	c	MO coefficients
[in]	s	overlap matrix
[out]	response	atomic response
[out]	egap	effective atomic H-L gap
[out]	chempot	effective Fermi level per atom
[out]	ehoao	highest occ. atomic orbital
[out]	eluao	lowest virt. atomic orbital