tblite_spin Module Reference

Implementation of spin-interactions for spin-polarized tight-binding. More...

Data Types
type	spin_polarization
	On-site spin-interaction. More...

Functions/Subroutines
pure subroutine, public	new_spin_polarization (self, mol, wll, nshell)
	Create new spin-polarization container.

Variables
character(len= *), parameter	label = "spin polarization"
	Identifier for container.

Detailed Description

Implementation of spin-interactions for spin-polarized tight-binding.

The spin-components are represented as difference between alpha and beta population resulting in a magnetization density.

Function/Subroutine Documentation

new_spin_polarization()

pure subroutine, public tblite_spin::new_spin_polarization	(	type(spin_polarization), intent(out)	self,
		type(structure_type), intent(in)	mol,
		real(wp), dimension(:, :, :), intent(in)	wll,
		integer, dimension(:), intent(in), optional	nshell )

Create new spin-polarization container.

Parameters

[out]	self	Instance of the spin-polarization container
[in]	mol	Molecular structure data
[in]	wll	Spin constants for each species
[in]	nshell	Number of shells for each species