Collaboration diagram for mpqc::lcao::gaussian::SQVlScreen:

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Documentation

Implements SQVlScreen screener for shell-sets of (0|12) integrals.

The SQVl estimator is described in Hollman, Schaefer, Valeev, J. Chem. Phys. 142, 154106 (2015), DOI 10.1063/1.4917519 This implementation is reverse-engineered from David Hollman's code in MPQC3 .

Warning: SQVl currently doesn't support mixed basis integrals.; Due to the nonfactorizable nature of the SQVl, the cluster index skipping uses regular Schwarz.

Public Member Functions
	SQVlScreen ()=default

	SQVlScreen (SchwarzScreen ss)

	SQVlScreen (SchwarzScreen ss, shell_data_accessor_type bs0_data_accessor, shell_data_accessor_type bs1_data_accessor)

	SQVlScreen (SchwarzScreen ss, shell_data_accessor_type bs0_data_accessor, shellpair_data_accessor_type bs12_data_accessor)

double	sq_threshold_squared () const

bool	skip (int64_t a, int64_t b) const override

bool	skip (int64_t a, int64_t c, int64_t d) const override

bool	skip_shell (int64_t a, int64_t b) const override

bool	skip_shell (int64_t a, int64_t c, int64_t d) const override

double	estimate (int64_t a, int64_t b) const override
	compute estimate of squared norm of a shellset/cluster of integrals More...

double	estimate (int64_t a, int64_t b, int64_t c) const override
	compute estimate of squared norm of a shellset/cluster of integrals More...

double	estimate_shell (int64_t a, int64_t b) const override
	compute estimate of squared norm of a shellset/cluster of integrals More...

double	estimate_shell (int64_t a, int64_t b, int64_t c) const override
	compute estimate of squared norm of a shellset/cluster of integrals More...

Public Member Functions inherited from mpqc::lcao::gaussian::SchwarzScreen
	SchwarzScreen ()=default

	SchwarzScreen (SchwarzScreen const &)=default

	SchwarzScreen (SchwarzScreen &&)=default

SchwarzScreen &	operator= (SchwarzScreen const &)=default

SchwarzScreen &	operator= (SchwarzScreen &&)=default

virtual	~SchwarzScreen () noexcept=default

	SchwarzScreen (std::shared_ptr< Q2Matrix > Q2bra, std::shared_ptr< Q2Matrix > Q2ket, double thresh, double thresh_cluster)
	Constructor which requires two Q matrices. More...

	SchwarzScreen (std::shared_ptr< Q2Matrix > Q2bra, std::shared_ptr< Q2Matrix > Q2ket, double thresh)
	The ctor version that uses same threshold for shell and cluster skipping. More...

void	set_skip_threshold (double thresh) override

void	set_skip_threshold_cluster (double thresh) override

Q2Matrix const &	Q2bra () const
	Returns the screening matrix for the Bra indices. More...

Q2Matrix const &	Q2ket () const
	Returns the screening matrix for the Ket indices. More...

const std::shared_ptr< const Basis > &	basis (std::size_t i=0) const

std::size_t	nbases () const

norm_op_type *	norm_op () const

std::tuple< TA::Tensor< float >, bool >	norm_estimate (madness::World &world, BasisRefVector const &bs_array, TA::Pmap const &pmap, bool replicate=false) const override
	returns an estimate of shape norms for the given basis vector, in presence of symmetry described by a math::PetiteList object. More...

virtual double	estimate (int64_t a) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

virtual double	estimate (int64_t a, int64_t b, int64_t c, int64_t d) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

virtual double	estimate_shell (int64_t a) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

virtual double	estimate_shell (int64_t a, int64_t b, int64_t c, int64_t d) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

virtual double	estimate_cluster (int64_t a) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

virtual double	estimate_cluster (int64_t a, int64_t b) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

virtual double	estimate_cluster (int64_t a, int64_t b, int64_t c) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

virtual double	estimate_cluster (int64_t a, int64_t b, int64_t c, int64_t d) const
	compute estimate of squared norm of a shellset/cluster of integrals More...

bool	skip (int64_t) const override

bool	skip (int64_t a, int64_t b, int64_t c, double D) const override

bool	skip (int64_t, int64_t, int64_t, int64_t) const override

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

bool	skip_shell (int64_t) const override

bool	skip_shell (int64_t a, int64_t b, int64_t c, double D) const override

bool	skip_shell (int64_t, int64_t, int64_t, int64_t) const override

bool	skip_shell (int64_t, int64_t, int64_t, int64_t, double D) const override

bool	skip_cluster (int64_t) const override

bool	skip_cluster (int64_t, int64_t) const override

bool	skip_cluster (int64_t, int64_t, int64_t) const override

bool	skip_cluster (int64_t a, int64_t b, int64_t c, double D) const override

bool	skip_cluster (int64_t, int64_t, int64_t, int64_t) const override

bool	skip_cluster (int64_t, int64_t, int64_t, int64_t, double D) const override

Public Member Functions inherited from mpqc::lcao::ThresholdedScreener
	ThresholdedScreener ()=default

	ThresholdedScreener (ThresholdedScreener const &)=default

	ThresholdedScreener (ThresholdedScreener &&)=default

ThresholdedScreener &	operator= (ThresholdedScreener &&)=default

ThresholdedScreener &	operator= (ThresholdedScreener const &)=default

virtual	~ThresholdedScreener () noexcept=default

	ThresholdedScreener (double thresh, double thresh_cluster)

	ThresholdedScreener (double thresh)

virtual double	skip_threshold () const

virtual double	skip_threshold_cluster () const

Public Member Functions inherited from mpqc::lcao::Screener
	Screener ()=default

	Screener (Screener const &)=default

	Screener (Screener &&)=default

Screener &	operator= (Screener &&)=default

Screener &	operator= (Screener const &)=default

virtual	~Screener () noexcept=default

Static Public Member Functions
static double	erfinv_ws_thresh ()
	computes erfc^{-1} of the well_separated_thresh_ element More...

Static Public Attributes
static constexpr const double	default_sq_threshold = 0.1

Additional Inherited Members
Public Types inherited from mpqc::lcao::gaussian::SchwarzScreen
using	norm_op_type = Q2Matrix::norm_op_type

Protected Member Functions inherited from mpqc::lcao::gaussian::SchwarzScreen
double	skip_threshold_squared () const

double	skip_threshold_cluster_squared () const

template<typename... IDX>
bool	skip_ (IDX &&... idx) const

template<typename... IDX>
bool	skip_shell_ (IDX &&... idx) const

template<typename... IDX>
bool	skip_cluster_ (IDX &&... idx) const

template<typename... IDX>
bool	skip_ (double D, IDX... idx) const

template<typename... IDX>
bool	skip_shell_ (double D, IDX... idx) const

template<typename... IDX>
bool	skip_cluster_ (double D, IDX... idx) const

Constructor & Destructor Documentation

◆ SQVlScreen() [1/4]

mpqc::lcao::gaussian::SQVlScreen::SQVlScreen ( )

default

◆ SQVlScreen() [2/4]

mpqc::lcao::gaussian::SQVlScreen::SQVlScreen ( SchwarzScreen ss )

Constructs {2,3}-center SQVl that will initialize the needed shell/shellpair data

◆ SQVlScreen() [3/4]

mpqc::lcao::gaussian::SQVlScreen::SQVlScreen	(	SchwarzScreen	ss,
		SQVlScreen::shell_data_accessor_type	bs0_data_accessor,
		SQVlScreen::shell_data_accessor_type	bs1_data_accessor
	)

Constructs 2-center SQVl that will pull the needed shell data using the provided accessors

◆ SQVlScreen() [4/4]

mpqc::lcao::gaussian::SQVlScreen::SQVlScreen	(	SchwarzScreen	ss,
		SQVlScreen::shell_data_accessor_type	bs0_data_accessor,
		SQVlScreen::shellpair_data_accessor_type	bs12_data_accessor
	)

Constructs 3-center SQVl that will pull the needed shell and shellpair data using the provided accessors

Member Function Documentation

◆ erfinv_ws_thresh()

static double mpqc::lcao::gaussian::SQVlScreen::erfinv_ws_thresh ( )

inlinestatic

computes erfc^{-1} of the well_separated_thresh_ element

◆ estimate() [1/2]

double mpqc::lcao::gaussian::SQVlScreen::estimate	(	int64_t	a,
		int64_t	b
	)		const

overridevirtual

compute estimate of squared norm of a shellset/cluster of integrals

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ estimate() [2/2]

double mpqc::lcao::gaussian::SQVlScreen::estimate	(	int64_t	a,
		int64_t	b,
		int64_t	c
	)		const

overridevirtual

compute estimate of squared norm of a shellset/cluster of integrals

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ estimate_shell() [1/2]

double mpqc::lcao::gaussian::SQVlScreen::estimate_shell	(	int64_t	a,
		int64_t	b
	)		const

overridevirtual

compute estimate of squared norm of a shellset/cluster of integrals

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ estimate_shell() [2/2]

double mpqc::lcao::gaussian::SQVlScreen::estimate_shell	(	int64_t	a,
		int64_t	b,
		int64_t	c
	)		const

overridevirtual

compute estimate of squared norm of a shellset/cluster of integrals

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ skip() [1/2]

bool mpqc::lcao::gaussian::SQVlScreen::skip	(	int64_t	a,
		int64_t	b
	)		const

overridevirtual

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ skip() [2/2]

bool mpqc::lcao::gaussian::SQVlScreen::skip	(	int64_t	a,
		int64_t	c,
		int64_t	d
	)		const

overridevirtual

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ skip_shell() [1/2]

bool mpqc::lcao::gaussian::SQVlScreen::skip_shell	(	int64_t	a,
		int64_t	b
	)		const

overridevirtual

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ skip_shell() [2/2]

bool mpqc::lcao::gaussian::SQVlScreen::skip_shell	(	int64_t	a,
		int64_t	c,
		int64_t	d
	)		const

overridevirtual

Reimplemented from mpqc::lcao::gaussian::SchwarzScreen.

◆ sq_threshold_squared()

double mpqc::lcao::gaussian::SQVlScreen::sq_threshold_squared ( ) const

inline

Returns: the SQ ratio threshold, squared

Note: this is used to control whether SVl or QVl is used; see Eq. 29 in DOI 10.1063/1.4917519

Member Data Documentation

◆ default_sq_threshold

constexpr const double mpqc::lcao::gaussian::SQVlScreen::default_sq_threshold = 0.1

staticconstexpr

The documentation for this class was generated from the following files:

mpqc/chemistry/qc/lcao/integrals/screening/sqvl.h
mpqc/chemistry/qc/lcao/integrals/screening/sqvl.cpp

Documentation

Public Member Functions

Static Public Member Functions

Static Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ SQVlScreen() [1/4]

◆ SQVlScreen() [2/4]

◆ SQVlScreen() [3/4]

◆ SQVlScreen() [4/4]

Member Function Documentation

◆ erfinv_ws_thresh()

◆ estimate() [1/2]

◆ estimate() [2/2]

◆ estimate_shell() [1/2]

◆ estimate_shell() [2/2]

◆ skip() [1/2]

◆ skip() [2/2]

◆ skip_shell() [1/2]

◆ skip_shell() [2/2]

◆ sq_threshold_squared()

Member Data Documentation

◆ default_sq_threshold