Collaboration diagram for mpqc::lcao::ThresholdedScreener:

Documentation

ThresholdedScreener is a Screener equipped with a (mutable) real threshold.

Public Member Functions
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

virtual void set_skip_threshold (double thresh)

virtual void set_skip_threshold_cluster (double thresh)

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

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...

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

◆ ThresholdedScreener() [1/5]

mpqc::lcao::ThresholdedScreener::ThresholdedScreener ( )

default

◆ ThresholdedScreener() [2/5]

mpqc::lcao::ThresholdedScreener::ThresholdedScreener ( ThresholdedScreener const & )

default

◆ ThresholdedScreener() [3/5]

mpqc::lcao::ThresholdedScreener::ThresholdedScreener ( ThresholdedScreener && )

default

◆ ~ThresholdedScreener()

virtual mpqc::lcao::ThresholdedScreener::~ThresholdedScreener ( )

virtualdefaultnoexcept

◆ ThresholdedScreener() [4/5]

mpqc::lcao::ThresholdedScreener::ThresholdedScreener	(	double	thresh,
		double	thresh_cluster
	)

Parameters

[in]	thresh	the threshold to be used for skip() and skip_shell() methods
[in]	thresh_cluster	the threshold to be used for skip_cluster() methods

◆ ThresholdedScreener() [5/5]

mpqc::lcao::ThresholdedScreener::ThresholdedScreener ( double thresh )

This ctor sets cluster skip threshold to the same value as shell threshold

Parameters

[in] thresh the threshold to be used for skip() and skip_shell() methods

Member Function Documentation

◆ operator=() [1/2]

ThresholdedScreener& mpqc::lcao::ThresholdedScreener::operator= ( ThresholdedScreener && )

default

◆ operator=() [2/2]

ThresholdedScreener& mpqc::lcao::ThresholdedScreener::operator= ( ThresholdedScreener const & )

default

◆ set_skip_threshold()

void mpqc::lcao::ThresholdedScreener::set_skip_threshold ( double thresh )

virtual

Sets the threshold being used for skipping shell-blocks of integrals

Parameters

[in] thresh the threshold to be used to skipping shell-blocks of integrals

Reimplemented in mpqc::lcao::gaussian::SchwarzScreen.

◆ set_skip_threshold_cluster()

void mpqc::lcao::ThresholdedScreener::set_skip_threshold_cluster ( double thresh )

virtual

Sets the threshold being used for skipping cluster-blocks of integrals

Parameters

[in] thresh the threshold to be used to skipping cluster-blocks of integrals

Reimplemented in mpqc::lcao::gaussian::SchwarzScreen.

◆ skip_threshold()

virtual double mpqc::lcao::ThresholdedScreener::skip_threshold ( ) const

inlinevirtual

Reports the threshold used for skipping shell-blocks of integrals

Returns: the threshold used for skipping shell-blocks of integrals

◆ skip_threshold_cluster()

virtual double mpqc::lcao::ThresholdedScreener::skip_threshold_cluster ( ) const

inlinevirtual

Reports the threshold used for skipping cluster-blocks of integrals

Returns: the threshold used for skipping cluster-blocks of integrals

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

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

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Documentation

Public Member Functions

Constructor & Destructor Documentation

◆ ThresholdedScreener() [1/5]

◆ ThresholdedScreener() [2/5]

◆ ThresholdedScreener() [3/5]

◆ ~ThresholdedScreener()

◆ ThresholdedScreener() [4/5]

◆ ThresholdedScreener() [5/5]

Member Function Documentation

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ set_skip_threshold()

◆ set_skip_threshold_cluster()

◆ skip_threshold()

◆ skip_threshold_cluster()