tblite_xtb_gfn1 Module Reference

Implementation of the GFN1-xTB Hamiltonian to parametrize an xTB calculator. More...

Data Types
type	gfn1_h0spec
	Specification of the GFN1-xTB effective Hamiltonian. More...

Functions/Subroutines
subroutine, public	new_gfn1_calculator (calc, mol, error)
subroutine, public	export_gfn1_param (param)

Detailed Description

Implementation of the GFN1-xTB Hamiltonian to parametrize an xTB calculator.

Function/Subroutine Documentation

new_gfn1_calculator()

subroutine, public tblite_xtb_gfn1::new_gfn1_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