tblite_xtb_singlepoint Module Reference

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

Functions/Subroutines
subroutine, public	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

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

Function/Subroutine Documentation

xtb_singlepoint()

subroutine, public tblite_xtb_singlepoint::xtb_singlepoint	(	type(context_type), intent(inout)	ctx,
		type(structure_type), intent(in)	mol,
		type(xtb_calculator), intent(in)	calc,
		type(wavefunction_type), intent(inout)	wfn,
		real(wp), intent(in)	accuracy,
		real(wp), intent(out)	energy,
		real(wp), dimension(:, :), intent(out), optional, contiguous	gradient,
		real(wp), dimension(:, :), intent(out), optional, contiguous	sigma,
		integer, intent(in), optional	verbosity,
		type(results_type), intent(out), optional	results,
		type(post_processing_list), intent(inout), optional	post_process )

Entry point for performing single point calculation using the xTB calculator.

Parameters

[in,out]	ctx	Calculation context
[in]	mol	Molecular structure data
[in]	calc	Single-point calculator
[in,out]	wfn	Wavefunction data
[in]	accuracy	Accuracy for computation
[out]	energy	Total energy
[out]	gradient	Gradient with respect to cartesian coordinates
[out]	sigma	Strain derivatives with respect to strain deformations
[in]	verbosity	Verbosity level of output
[out]	results	Container for storing additional results