tblite_xtb_gfn2 Module Reference

Implementation of the GFN2-xTB Hamiltonian to parametrize an xTB calculator. More...

Data Types
interface	gfn2_h0spec
	Specification of the. More...

Functions/Subroutines
subroutine, public	new_gfn2_calculator (calc, mol, error)
subroutine, public	export_gfn2_param (param)

Detailed Description

Implementation of the GFN2-xTB Hamiltonian to parametrize an xTB calculator.

Function/Subroutine Documentation

new_gfn2_calculator()

subroutine, public tblite_xtb_gfn2::new_gfn2_calculator	(	type(xtb_calculator), intent(out)	calc,
		type(structure_type), intent(in)	mol,
		type(error_type), intent(out), allocatable	error )

Parameters

[out]	calc	Instance of the xTB evaluator
[in]	mol	Molecular structure data
[out]	error	Error handling