tblite_wavefunction_type Module Reference

Declaration of a tight-binding wavefunction. More...

Data Types
type	wavefunction_type
	Tight-binding wavefunction. More...

Functions/Subroutines
subroutine, public	new_wavefunction (self, nat, nsh, nao, nspin, kt, grad)
subroutine, public	get_density_matrix (focc, coeff, pmat)
subroutine, public	get_alpha_beta_occupation (nocc, nuhf, nalp, nbet)
	Split an real occupation number into alpha and beta space.

Detailed Description

Declaration of a tight-binding wavefunction.

Function/Subroutine Documentation

get_alpha_beta_occupation()

subroutine, public tblite_wavefunction_type::get_alpha_beta_occupation	(	real(wp), intent(in)	nocc,
		real(wp), intent(in)	nuhf,
		real(wp), intent(out)	nalp,
		real(wp), intent(out)	nbet )

Split an real occupation number into alpha and beta space.

This routine does not perform any checks on the condition mod(nocc, 2) == 0 .eqv. mod(nuhf, 2) == 0 and will yield fractional occupations in case those condtions are not fullfilled. However, it will avoid creating negative occupation numbers.

new_wavefunction()

subroutine, public tblite_wavefunction_type::new_wavefunction	(	type(wavefunction_type), intent(out)	self,
		integer, intent(in)	nat,
		integer, intent(in)	nsh,
		integer, intent(in)	nao,
		integer, intent(in)	nspin,
		real(wp), intent(in)	kt,
		logical, intent(in), optional	grad )

Parameters

[in]

grad

Flag to indicate if a wavefunction gradient is requested