tblite_xtb_calculator Module Reference

Implementation of calculator type for the extended-tight binding Hamiltonian. The tblite_xtb_calculator::xtb_calculator collects the basic interactions required to perform a tight-binding calculation. More...

Data Types
interface	param_h0spec
	Specification of the Hamiltonian. More...
type	xtb_calculator
	Extended tight-binding calculator. More...

Functions/Subroutines
subroutine, public	new_xtb_calculator (calc, mol, param, error)
	Create new xTB Hamiltonian calculator from parametrization data.

Detailed Description

Implementation of calculator type for the extended-tight binding Hamiltonian. The tblite_xtb_calculator::xtb_calculator collects the basic interactions required to perform a tight-binding calculation.

Function/Subroutine Documentation

new_xtb_calculator()

subroutine, public tblite_xtb_calculator::new_xtb_calculator	(	type(xtb_calculator), intent(out)	calc,
		type(structure_type), intent(in)	mol,
		type(param_record), intent(in)	param,
		type(error_type), intent(out), allocatable	error )

Create new xTB Hamiltonian calculator from parametrization data.

Parameters

[out]	calc	Instance of the xTB calculator
[in]	mol	Molecular structure data
[in]	param	Parametrization records
[out]	error	Error handling