Read_Siesta_Lead.m File Reference

Creates the Hamiltonians and overlap integrals from the HSX file data of the Siesta package for the lead More...

Go to the source code of this file.

Functions
function	Siesta_Equus_Read_Lead (id_lead, Param, SIESTA_HSX_file, SIESTA_XML_params, shift, q)

Detailed Description

Creates the Hamiltonians and overlap integrals from the HSX file data of the Siesta package for the lead

Available

EQuUs v4.9 or later

Parameters

Param	contains general input parameters
SIESTA_HSX_file	is the file, where the hamiltonian is stored in a unique sparse format of SIESTA
SIESTA_XML_params	parameters from SIESTA xml output
shift,the	coordinates to fit to the scattering region
q	k-point, where the Hamiltonian and Overlap matrices should be constructed

Returns

The constructed Hamiltonian of the whole system as HS, atomic coordinates and a description of the orbital system

Definition in file Read_Siesta_Lead.m.

Function Documentation

Siesta_Equus_Read_Lead()

function Siesta_Equus_Read_Lead	(	id_lead	,
		Param	,
		SIESTA_HSX_file	,
		SIESTA_XML_params	,
		shift	,
		q
	)