mpqc::libintx::Screening Class Reference

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

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

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

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