Read_Siesta_Scatter.m File Reference

Creates the Hamiltonians and Overlap matrices from the HSX file data of the SIESTA output. More...

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Functions
function	Read_Siesta_Scatter (Param, SIESTA_HSX_file, SIESTA_XML_params, q)
	Creates the Hamiltonians and Overlap matrices from the HSX file data of the SIESTA output. More...

Detailed Description

Creates the Hamiltonians and Overlap matrices from the HSX file data of the SIESTA output.

Available

EQuUs v4.9 or later

Definition in file Read_Siesta_Scatter.m.

Function Documentation

Read_Siesta_Scatter()

function Read_Siesta_Scatter	(	Param	,
		SIESTA_HSX_file	,
		SIESTA_XML_params	,
		q
	)

Creates the Hamiltonians and Overlap matrices from the HSX file data of the SIESTA output.

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
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