Inheritance diagram for tblite_post_processing_molecular_moments::molecular_moments:

Public Member Functions
procedure	compute (self, mol, wfn, integrals, calc, cache_list, ctx, prlevel, dict)

procedure	print_timer (self, prlevel, ctx)

Public Member Functions inherited from tblite_post_processing_type::post_processing_type
procedure(compute), deferred	compute (self, mol, wfn, integrals, calc, cache_list, ctx, prlevel, dict)

procedure	info (self, verbosity, indent)

procedure	print_timer (self, prlevel, ctx)

Data Fields
logical	comp_dipm = .true.

logical	comp_qm = .true.

Data Fields inherited from tblite_post_processing_type::post_processing_type
character(len=:), allocatable	label

Member Function/Subroutine Documentation

◆ compute()

procedure tblite_post_processing_molecular_moments::molecular_moments::compute	(	class(molecular_moments), intent(inout)	self,
		type(structure_type), intent(in)	mol,
		type(wavefunction_type), intent(in)	wfn,
		type(integral_type)	integrals,
		type(xtb_calculator), intent(in)	calc,
		type(container_cache), dimension(:), intent(inout)	cache_list,
		type(context_type), intent(inout)	ctx,
		integer	prlevel,
		type(double_dictionary_type), intent(inout)	dict )

Parameters

[in]	mol	Molecular structure data
[in]	wfn	Wavefunction strcuture data
	integrals	integral container for dipole and quadrupole integrals for CAMMs
[in]	calc	Single-point calculator conatiner
[in,out]	ctx	Context container for writing to stdout

procedure tblite_post_processing_molecular_moments::molecular_moments::print_timer	(	class(molecular_moments), 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: