mpqc::lcao::ThresholdedScreener Class Reference

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

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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