mpqc::lcao::gaussian::SchwarzScreen Class Reference

Collaboration diagram for mpqc::lcao::gaussian::SchwarzScreen:

Documentation

Class for Schwarz based screening.

We will assume that these screeners are replicated for the integrals they need and so will not bother with serialization of them.

SchwarzScreen has support for up to 4 different bases, currently there are no optimizations made for all four bases being equal to each other.

Public Types
using	norm_op_type = Q2Matrix::norm_op_type

Public Member Functions
	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) 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) 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) 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) 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...
overrides of Screener::skip{,_shell,_cluster} functions
bool	skip (int64_t) const override
bool	skip (int64_t, int64_t) const override
bool	skip (int64_t, int64_t, 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, int64_t) const override
bool	skip_shell (int64_t, int64_t, 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

Protected Member Functions
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

Member Typedef Documentation

norm_op_type

using mpqc::lcao::gaussian::SchwarzScreen::norm_op_type = Q2Matrix::norm_op_type

Constructor & Destructor Documentation

SchwarzScreen() [1/5]

mpqc::lcao::gaussian::SchwarzScreen::SchwarzScreen ( )

default

SchwarzScreen() [2/5]

mpqc::lcao::gaussian::SchwarzScreen::SchwarzScreen ( SchwarzScreen const &  )

default

SchwarzScreen() [3/5]

mpqc::lcao::gaussian::SchwarzScreen::SchwarzScreen ( SchwarzScreen &&  )

default

~SchwarzScreen()

virtual mpqc::lcao::gaussian::SchwarzScreen::~SchwarzScreen ( )

virtualdefaultnoexcept

SchwarzScreen() [4/5]

mpqc::lcao::gaussian::SchwarzScreen::SchwarzScreen	(	std::shared_ptr< Q2Matrix >	Q2bra,
		std::shared_ptr< Q2Matrix >	Q2ket,
		double	thresh,
		double	thresh_cluster
	)

Constructor which requires two Q matrices.

Parameters

[in]	Q2bra	is the Q2Matrix that describes the bra in screened integrals, e.g. it represents (cd| in (ab|cd), or (X| in (X|cd)
[in]	Q2ket	is the Q2Matrix that describes the ket in screened integrals, e.g. it represents |cd) in (ab|cd), or |X) in (ab|X)
[in]	thresh	is the screening threshold used when evaluating whether or not the skip() or skip_shell() function returns true for Q2bra.value(a,b)*Q2ket.value(c,d)<=skip_threshold(). The norm types of Q2bra and Q2ket are defined by their constructors.
[in]	thresh_cluster	is the screening threshold used when evaluating whether or not the skip_cluster() function returns true for Q2bra.value_cluster(a,b)*Q2ket.value_cluster(c,d)<=skip_threshold_cluster() . The norm types of Q2bra and Q2ket are defined by their constructors.

SchwarzScreen() [5/5]

mpqc::lcao::gaussian::SchwarzScreen::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.

Member Function Documentation

basis()

const std::shared_ptr< const Basis > & mpqc::lcao::gaussian::SchwarzScreen::basis

(

std::size_t

i = 0

)

const

Parameters

[in]

i

basis index, any value between [0, nbases())

Returns

basis i

estimate() [1/4]

double mpqc::lcao::gaussian::SchwarzScreen::estimate ( int64_t  a ) const

virtual

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

estimate() [2/4]

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

virtual

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

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

estimate() [3/4]

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

virtual

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

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

estimate() [4/4]

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

virtual

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

estimate_cluster() [1/4]

double mpqc::lcao::gaussian::SchwarzScreen::estimate_cluster ( int64_t  a ) const

virtual

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

estimate_cluster() [2/4]

double mpqc::lcao::gaussian::SchwarzScreen::estimate_cluster ( int64_t  a, int64_t  b  ) const

virtual

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

estimate_cluster() [3/4]

double mpqc::lcao::gaussian::SchwarzScreen::estimate_cluster ( int64_t  a, int64_t  b, int64_t  c  ) const

virtual

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

estimate_cluster() [4/4]

double mpqc::lcao::gaussian::SchwarzScreen::estimate_cluster ( int64_t  a, int64_t  b, int64_t  c, int64_t  d  ) const

virtual

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

estimate_shell() [1/4]

double mpqc::lcao::gaussian::SchwarzScreen::estimate_shell ( int64_t  a ) const

virtual

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

estimate_shell() [2/4]

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

virtual

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

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

estimate_shell() [3/4]

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

virtual

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

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

estimate_shell() [4/4]

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

virtual

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

nbases()

std::size_t mpqc::lcao::gaussian::SchwarzScreen::nbases

(

)

const

Returns

number of basis sets

norm_estimate()

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

overridevirtual

returns an estimate of shape norms for the given basis vector, 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.

Reimplemented from mpqc::lcao::Screener.

norm_op()

norm_op_type* mpqc::lcao::gaussian::SchwarzScreen::norm_op ( ) const

inline

Returns

the norm op function

operator=() [1/2]

SchwarzScreen& mpqc::lcao::gaussian::SchwarzScreen::operator= ( SchwarzScreen &&  )

default

operator=() [2/2]

SchwarzScreen& mpqc::lcao::gaussian::SchwarzScreen::operator= ( SchwarzScreen const &  )

default

Q2bra()

Q2Matrix const& mpqc::lcao::gaussian::SchwarzScreen::Q2bra ( ) const

inline

Returns the screening matrix for the Bra indices.

Q2ket()

Q2Matrix const& mpqc::lcao::gaussian::SchwarzScreen::Q2ket ( ) const

inline

Returns the screening matrix for the Ket indices.

set_skip_threshold()

void mpqc::lcao::gaussian::SchwarzScreen::set_skip_threshold ( double  thresh )

overridevirtual

Sets the threshold being used for skipping shell-sets ofintegrals

Parameters

[in]

thresh

the threshold to be used to skipping shell-sets of integrals

Reimplemented from mpqc::lcao::ThresholdedScreener.

set_skip_threshold_cluster()

void mpqc::lcao::gaussian::SchwarzScreen::set_skip_threshold_cluster ( double  thresh )

overridevirtual

Sets the threshold being used for skipping cluster-sets ofintegrals

Parameters

[in]

thresh

the threshold to be used to skipping cluster-sets of integrals

Reimplemented from mpqc::lcao::ThresholdedScreener.

skip() [1/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip ( int64_t  a, int64_t  b, int64_t  c, double  D  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip() [2/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip ( int64_t  a ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip() [3/6]

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

overridevirtual

Reimplemented from mpqc::lcao::Screener.

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

skip() [4/6]

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

overridevirtual

Reimplemented from mpqc::lcao::Screener.

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

skip() [5/6]

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

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip() [6/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip ( int64_t  a, int64_t  b, int64_t  c, int64_t  d, double  D  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_() [1/2]

template<typename... IDX>

bool mpqc::lcao::gaussian::SchwarzScreen::skip_ ( double  D, IDX...  idx  ) const

inlineprotected

skip_() [2/2]

template<typename... IDX>

bool mpqc::lcao::gaussian::SchwarzScreen::skip_ ( IDX &&...  idx ) const

inlineprotected

skip_cluster() [1/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster ( int64_t  a, int64_t  b, int64_t  c, double  D  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_cluster() [2/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster ( int64_t  a ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_cluster() [3/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster ( int64_t  a, int64_t  b  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_cluster() [4/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster ( int64_t  a, int64_t  b, int64_t  c  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_cluster() [5/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster ( int64_t  a, int64_t  b, int64_t  c, int64_t  d  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_cluster() [6/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster ( int64_t  a, int64_t  b, int64_t  c, int64_t  d, double  D  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_cluster_() [1/2]

template<typename... IDX>

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster_ ( double  D, IDX...  idx  ) const

inlineprotected

skip_cluster_() [2/2]

template<typename... IDX>

bool mpqc::lcao::gaussian::SchwarzScreen::skip_cluster_ ( IDX &&...  idx ) const

inlineprotected

skip_shell() [1/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_shell ( int64_t  a, int64_t  b, int64_t  c, double  D  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_shell() [2/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_shell ( int64_t  a ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_shell() [3/6]

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

overridevirtual

Reimplemented from mpqc::lcao::Screener.

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

skip_shell() [4/6]

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

overridevirtual

Reimplemented from mpqc::lcao::Screener.

Reimplemented in mpqc::lcao::gaussian::SQVlScreen.

skip_shell() [5/6]

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

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_shell() [6/6]

bool mpqc::lcao::gaussian::SchwarzScreen::skip_shell ( int64_t  a, int64_t  b, int64_t  c, int64_t  d, double  D  ) const

overridevirtual

Reimplemented from mpqc::lcao::Screener.

skip_shell_() [1/2]

template<typename... IDX>

bool mpqc::lcao::gaussian::SchwarzScreen::skip_shell_ ( double  D, IDX...  idx  ) const

inlineprotected

skip_shell_() [2/2]

template<typename... IDX>

bool mpqc::lcao::gaussian::SchwarzScreen::skip_shell_ ( IDX &&...  idx ) const

inlineprotected

skip_threshold_cluster_squared()

double mpqc::lcao::gaussian::SchwarzScreen::skip_threshold_cluster_squared ( ) const

inlineprotected

skip_threshold_squared()

double mpqc::lcao::gaussian::SchwarzScreen::skip_threshold_squared ( ) const

inlineprotected

---

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

• mpqc/chemistry/qc/lcao/integrals/screening/schwarz.h
• mpqc/chemistry/qc/lcao/integrals/screening/schwarz.cpp