Documentation

Base class for screeners will never skip any integrals.

Derived classes should overload the skip functions which they intend to change.

Public Member Functions
	Screener ()=default

	Screener (Screener const &)=default

	Screener (Screener &&)=default

Screener &	operator= (Screener &&)=default

Screener &	operator= (Screener const &)=default

virtual	~Screener () noexcept=default

virtual std::tuple< TA::Tensor< float >, bool >	norm_estimate (madness::World &world, gaussian::BasisRefVector const &bs_array, TA::Pmap const &pmap, bool replicate=false) const
	estimates norms for the tensor defined by a set of bases, in presence of symmetry described by a math::PetiteList object. More...

{bf,shell,cluster}-based loop skippers
Note The index passed to `Q2Matrix::skip()` must be the lower bound basis functions for that shell set. For example if we have shells a, b, c that are all of size 3 then for the integral (a\|c) the indices passed to skip should be skip(0,5). The indices passed to `Q2Matrix::skip_shell()` are the shell indices. The indices passed to `Q2Matrix::skip_cluster()` are the cluster indices. When deriving from this class it is the developer's responsibility to convert function indices into shell indices. The motivation for this is to simplify the integral kernel code.
virtual bool	skip (int64_t) const

virtual bool	skip (int64_t, int64_t) const

virtual bool	skip (int64_t, int64_t, int64_t) const

virtual bool	skip (int64_t, int64_t, int64_t, double) const

virtual bool	skip (int64_t, int64_t, int64_t, int64_t) const

virtual bool	skip (int64_t, int64_t, int64_t, int64_t, double) const

virtual bool	skip_shell (int64_t) const

virtual bool	skip_shell (int64_t, int64_t) const

virtual bool	skip_shell (int64_t, int64_t, int64_t) const

virtual bool	skip_shell (int64_t, int64_t, int64_t, double) const

virtual bool	skip_shell (int64_t, int64_t, int64_t, int64_t) const

virtual bool	skip_shell (int64_t, int64_t, int64_t, int64_t, double) const

virtual bool	skip_cluster (int64_t) const

virtual bool	skip_cluster (int64_t, int64_t) const

virtual bool	skip_cluster (int64_t, int64_t, int64_t) const

virtual bool	skip_cluster (int64_t, int64_t, int64_t, double) const

virtual bool	skip_cluster (int64_t, int64_t, int64_t, int64_t) const

virtual bool	skip_cluster (int64_t, int64_t, int64_t, int64_t, double) const

Constructor & Destructor Documentation

◆ Screener() [1/3]

mpqc::lcao::Screener::Screener ( )

default

◆ Screener() [2/3]

mpqc::lcao::Screener::Screener ( Screener const & )

default

◆ Screener() [3/3]

mpqc::lcao::Screener::Screener ( Screener && )

default

◆ ~Screener()

virtual mpqc::lcao::Screener::~Screener ( )

virtualdefaultnoexcept

Member Function Documentation

◆ norm_estimate()

std::tuple< TA::Tensor< float >, bool > mpqc::lcao::Screener::norm_estimate	(	madness::World &	world,
		gaussian::BasisRefVector const &	bs_array,
		TA::Pmap const &	pmap,
		bool	replicate = `false`
	)		const

virtual

estimates norms for the tensor defined by a set of bases, in presence of symmetry described by a math::PetiteList object.

This function will only compute the estimate for tiles which are considered local by the pmap, the user will be responsible for using the world-based constructor for the TA::Shape.