tblite_ceh_singlepoint Module Reference

Implementation of the single point calculation for the CEH model. More...

Functions/Subroutines
subroutine, public	ceh_singlepoint (ctx, calc, mol, wfn, accuracy, verbosity)
	Run the CEH calculation (equivalent to xtb_singlepoint)

Detailed Description

Implementation of the single point calculation for the CEH model.

Function/Subroutine Documentation

ceh_singlepoint()

subroutine, public tblite_ceh_singlepoint::ceh_singlepoint	(	type(context_type), intent(inout)	ctx,
		type(xtb_calculator), intent(inout)	calc,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(inout)	wfn,
		real(wp), intent(in)	accuracy,
		integer, intent(in), optional	verbosity )

Run the CEH calculation (equivalent to xtb_singlepoint)

Parameters

[in,out]	ctx	Calculation context
[in,out]	calc	CEH calculator
[in]	mol	Molecular structure data
[in,out]	wfn	Wavefunction data
[in]	accuracy	Accuracy for computation
[in]	verbosity	Verbosity level of output