tblite_post_processing_wbo::wiberg_bond_orders Type Reference

Wiberg-Mayer bond orders as post-processing method. More...

Inheritance diagram for tblite_post_processing_wbo::wiberg_bond_orders:

Public Member Functions
procedure	compute (self, mol, wfn, ints, calc, caches, ctx, timer, prlevel, dict)
	Calculate Wiberg-Mayer bond orders.
procedure	print_timer (self, timer, prlevel, ctx)
	Print timings.
Public Member Functions inherited from tblite_post_processing_type::post_processing_type
procedure(compute), deferred	compute (self, mol, wfn, ints, calc, caches, ctx, timer, prlevel, dict)
	Perform post-processing method.
procedure	info (self, verbosity, indent)
	Information on the post-processing method.
procedure(print_timer), deferred	print_timer (self, timer, prlevel, ctx)
	Print timings.

Additional Inherited Members
Data Fields inherited from tblite_post_processing_type::post_processing_type
character(len=:), allocatable	label
	Post-processing label.

Detailed Description

Wiberg-Mayer bond orders as post-processing method.

Member Function/Subroutine Documentation

compute()

procedure tblite_post_processing_wbo::wiberg_bond_orders::compute	(	class(wiberg_bond_orders), 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 )

Calculate Wiberg-Mayer bond orders.

Parameters

[in]	self	Instance of the Wiberg-Mayer bond order post-processing
[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

print_timer()

procedure tblite_post_processing_wbo::wiberg_bond_orders::print_timer	(	class(wiberg_bond_orders), 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 Wiberg-Mayer bond order post-processing
[in]	timer	Timer instance
[in]	prlevel	Print level
[in,out]	ctx	Context container for writing to stdout

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

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