calculator.f90 File Reference

Provides the calculator type for holding xTB Hamiltonian parametrization. More...

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

Modules
module	tblite_xtb_calculator
	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.

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

Detailed Description

Provides the calculator type for holding xTB Hamiltonian parametrization.