gfn1.f90 File Reference

Provides the parametrization for the GFN1-xTB Hamiltonian. More...

Data Types
interface	tblite_xtb_gfn1::gfn1_h0spec
	Specification of the GFN1-xTB effective Hamiltonian. More...

Modules
module	tblite_xtb_gfn1
	Implementation of the GFN1-xTB Hamiltonian to parametrize an xTB calculator.

Functions/Subroutines
subroutine, public	tblite_xtb_gfn1::new_gfn1_calculator (calc, mol, error)
subroutine, public	tblite_xtb_gfn1::export_gfn1_param (param)

Detailed Description

Provides the parametrization for the GFN1-xTB Hamiltonian.