Molecular moments as post-processing method. More...

Inheritance diagram for tblite_post_processing_molmom::molecular_moments:

Public Member Functions
procedure	compute (self, mol, wfn, ints, calc, caches, ctx, timer, prlevel, dict)
	Calculate molecular moments.

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.

Data Fields
logical	comp_dipm = .true.
	Perform dipole moment calculation.

logical	comp_qm = .true.
	Perform quadrupole moment calculation.

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

Detailed Description

Molecular moments as post-processing method.

Member Function/Subroutine Documentation

procedure tblite_post_processing_molmom::molecular_moments::compute	(	class(molecular_moments), 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 molecular moments.

Parameters

[in]	self	Instance of the molecular moments 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

procedure tblite_post_processing_molmom::molecular_moments::print_timer	(	class(molecular_moments), 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 molecular moments post-processing
[in]	timer	Timer instance
[in]	prlevel	Print level
[in,out]	ctx	Context container for writing to stdout

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