Public Member Functions
procedure	compute (self, mol, wfn, int, calc, c_list, ctx, prlevel)

procedure	pack_res (self, mol, res)

procedure	print_csv (self, mol)

procedure	info (self, verbosity, indent)

procedure	print_timer (self, prlevel, ctx)

procedure	push (self, record)

Data Fields
type(post_processing_record), dimension(:), allocatable	list

integer	n = 0

type(double_dictionary_type)	dict

Member Function/Subroutine Documentation

◆ compute()

procedure tblite_post_processing_list::post_processing_list::compute	(	class(post_processing_list)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		type(integral_type)	int,
		type(xtb_calculator), intent(in)	calc,
		type(container_cache), dimension(:), intent(inout)	c_list,
		type(context_type), intent(inout)	ctx,
		integer	prlevel )

Parameters

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

procedure tblite_post_processing_list::post_processing_list::info	(	class(post_processing_list), 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_list::post_processing_list::print_timer	(	class(post_processing_list), 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: