Public Member Functions
subroutine	compute (self, mol, wfn, ints, calc, caches, ctx, timer, prlevel, dict)

Constructor & Destructor Documentation

◆ compute()

subroutine tblite_post_processing_type::compute::compute	(	class(post_processing_type), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		type(integral_type), intent(in)	ints,
		type(xtb_calculator), intent(in)	calc,
		type(cache_list), intent(inout)	caches,
		type(context_type), intent(inout)	ctx,
		type(timer_type), intent(inout)	timer,
		integer, intent(in)	prlevel,
		type(double_dictionary_type), intent(inout)	dict )

virtual

Parameters

[in]	self	Instance of a post-processing method
[in]	mol	Molecular structure data
[in]	wfn	Wavefunction strcuture data
[in]	ints	Integral container
[in]	calc	Calculator instance
[in,out]	caches	Cache list for storing caches of various interactions
[in,out]	ctx	Context container for writing to stdout
[in,out]	timer	Timer instance
[in]	prlevel	Print level
[in,out]	dict	Dictionary for storing results

The documentation for this interface was generated from the following file: