Inheritance diagram for tblite_post_processing_type::post_processing_type:

Public Member Functions
procedure(compute), deferred	compute (self, mol, wfn, integrals, calc, cache_list, ctx, prlevel, dict)

procedure	info (self, verbosity, indent)

procedure	print_timer (self, prlevel, ctx)

Member Function/Subroutine Documentation

◆ compute()

procedure(compute), deferred tblite_post_processing_type::post_processing_type::compute	(	class(post_processing_type), intent(inout)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		type(integral_type)	integrals,
		type(xtb_calculator), intent(in)	calc,
		type(container_cache), dimension(:), intent(inout)	cache_list,
		type(context_type), intent(inout)	ctx,
		integer	prlevel,
		type(double_dictionary_type), intent(inout)	dict )

pure virtual

Parameters

[in]	mol	Molecular structure data
[in]	wfn	Wavefunction strcuture data
	integrals	integral container
[in]	calc	calculator instance
[in,out]	ctx	Context container for writing to stdout

procedure tblite_post_processing_type::post_processing_type::info	(	class(post_processing_type), intent(in)	self,
		integer, intent(in)	verbosity,
		character(len=*), intent(in)	indent )

Parameters

[in]	self	Instance of the interaction container
[in]	verbosity	Verbosity level
[in]	indent	Indentation level

procedure tblite_post_processing_type::post_processing_type::print_timer	(	class(post_processing_type), intent(in)	self,
		integer	prlevel,
		type(context_type)	ctx )

Parameters

[in] self Instance of the interaction container

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