tblite_post_processing_list::post_processing_list Type Reference

List of post-processing methods. More...

Public Member Functions
procedure	compute (self, mol, wfn, ints, calc, caches, ctx, timer, prlevel, results)
	Perform post-processing methods in the list.
procedure	info (self, verbosity, indent)
	List the used post-processing methods.
procedure	print_timer (self, timer, prlevel, ctx)
	Print timings.
procedure	push (self, record)
	Add post-processing method to list.

Data Fields
type(post_processing_container), dimension(:), allocatable	list
	Raw list of post-processing methods.
integer	npp = 0
	Number of post-processing methods in the list.

Detailed Description

List of post-processing methods.

Member Function/Subroutine Documentation

compute()

procedure tblite_post_processing_list::post_processing_list::compute	(	class(post_processing_list), 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(results_type), intent(inout)	results )

Perform post-processing methods in the list.

Parameters

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

info()

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 )

List the used post-processing methods.

Parameters

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

Returns

Information on the container

print_timer()

procedure tblite_post_processing_list::post_processing_list::print_timer	(	class(post_processing_list), intent(in)	self,
		type(timer_type), intent(in)	timer,
		integer, intent(in)	prlevel,
		type(context_type), intent(inout)	ctx )

Print timings.

Parameters

[in]	self	Instance of the interaction container
[in]	timer	Timer instance
[in]	prlevel	Print level
[in,out]	ctx	Context container for writing to stdout

push()

procedure tblite_post_processing_list::post_processing_list::push	(	class(post_processing_list), intent(inout)	self,
		class(post_processing_type), intent(inout), allocatable	record )

Add post-processing method to list.

Parameters

[in,out]	self	Instance of the post-processing list
[in,out]	record	Instance of the post-processing method to be added

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

• /home/runner/work/tblite/tblite/src/tblite/post_processing/list.f90