tblite_post_processing_list::post_processing_list Type Reference

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

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 )

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,
		integer	prlevel,
		type(context_type)	ctx )

Parameters

[in]

self

Instance of the interaction container

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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