Collaboration diagram for mpqc::libintx::Screening:

Documentation

controls screening of 3-center 2-e integrals evaluated by LibintX

Public Types
typedef mpqc::lcao::gaussian::SchwarzScreen SchwarzScreen

Public Member Functions
Screening (std::shared_ptr< SchwarzScreen > schwarz)

float max1 () const override

float max1 (int x) const override

float max2 (int a, int b) const override

bool skip (float v) const override

Member Typedef Documentation

◆ SchwarzScreen

typedef mpqc::lcao::gaussian::SchwarzScreen mpqc::libintx::Screening::SchwarzScreen

Constructor & Destructor Documentation

◆ Screening()

mpqc::libintx::Screening::Screening ( std::shared_ptr< SchwarzScreen > schwarz )

inlineexplicit

constructs a Schwarz-based screener

Parameters

[in] a SchwarzScreen object

Member Function Documentation

◆ max1() [1/2]

float mpqc::libintx::Screening::max1 ( ) const

inlineoverride

Returns: max value of any

◆ max1() [2/2]

float mpqc::libintx::Screening::max1 ( int x ) const

inlineoverride

Parameters

[in] x a DF basis shell index

Returns: max value of for this x

◆ max2()

float mpqc::libintx::Screening::max2	(	int	a,
		int	b
	)		const

inlineoverride

Parameters

[in]	a	a shell index
[in]	b	a shell index

Returns: $Q_{ab}$

◆ skip()

bool mpqc::libintx::Screening::skip ( float v ) const

inlineoverride

Parameters

[in] v magnitude of a contribution to be tested

Returns: true if contribution of magnitude v is to be skipped

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

mpqc/chemistry/qc/lcao/external/libintx/dfj.cpp

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Documentation

Public Types

Public Member Functions

Member Typedef Documentation

◆ SchwarzScreen

Constructor & Destructor Documentation

◆ Screening()

Member Function Documentation

◆ max1() [1/2]

◆ max1() [2/2]

◆ max2()

◆ skip()