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CoulombIntegralsProvider Struct Reference
Collaboration diagram for CoulombIntegralsProvider:

Classes

struct  IndexRange
 

Public Types

enum  Distribution { SIMPLE , ROUND_ROBIN }
 

Public Member Functions

 CoulombIntegralsProvider (const libint2::BasisSet &shells_, const Operator op_, const Distribution d, const size_t maxElementsWrite_)
 
void doRoundRobinDistribution ()
 
void doSimpleDistribution ()
 
void compute ()
 
void computeHalfContract (size_t No, Tensor< double > *coeff)
 
std::vector< IndexRangegetWriteRangesForShell (size_t i)
 
void write (Tensor< double > *t)
 
void readHalfContract (Tensor< double > *t)
 

Member Enumeration Documentation

◆ Distribution

Enumerator
SIMPLE 
ROUND_ROBIN 

Constructor & Destructor Documentation

◆ CoulombIntegralsProvider()

CoulombIntegralsProvider::CoulombIntegralsProvider ( const libint2::BasisSet &  shells_,
const Operator  op_,
const Distribution  d,
const size_t  maxElementsWrite_ 
)
inline
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Member Function Documentation

◆ compute()

void CoulombIntegralsProvider::compute ( )
inline
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◆ computeHalfContract()

void CoulombIntegralsProvider::computeHalfContract ( size_t  No,
Tensor< double > *  coeff 
)
inline
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◆ doRoundRobinDistribution()

void CoulombIntegralsProvider::doRoundRobinDistribution ( )
inline
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◆ doSimpleDistribution()

void CoulombIntegralsProvider::doSimpleDistribution ( )
inline
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◆ getWriteRangesForShell()

std::vector< IndexRange > CoulombIntegralsProvider::getWriteRangesForShell ( size_t  i)
inline
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◆ readHalfContract()

void CoulombIntegralsProvider::readHalfContract ( Tensor< double > *  t)
inline
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◆ write()

void CoulombIntegralsProvider::write ( Tensor< double > *  t)
inline
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The documentation for this struct was generated from the following file: