singlepoint.f90 File Reference

Provides main entry point for performing single point calculations with a #xtb_calculator instance. More...

Modules
module	tblite_xtb_singlepoint
	Implementation of the single point calculation for a self-consistent extended tight-binding Hamiltonian.

Functions/Subroutines
subroutine, public	tblite_xtb_singlepoint::xtb_singlepoint (ctx, mol, calc, wfn, accuracy, energy, gradient, sigma, verbosity, results, post_process)
	Entry point for performing single point calculation using the xTB calculator.

Detailed Description

Provides main entry point for performing single point calculations with a #xtb_calculator instance.