mpqc.Chemistry.Basis.Integral.Range

Classes
class	mpqc::lcao::Integrals< RefEngine >
	Wraps an MPQC integral engine (e.g. More...

Functions
void	mpqc::lcao::evaluate (sc::Ref< sc::OneBodyInt > &engine, const std::vector< int > &P, const std::vector< int > &Q, TensorRef< double, 2, TensorRowMajor > &ints)
	Evaluate set of shell blocks of integrals (p|O|q) More...
void	mpqc::lcao::evaluate (sc::Ref< sc::TwoBodyTwoCenterInt > &engine, const std::vector< int > &P, const std::vector< int > &Q, TensorRef< double, 2, TensorRowMajor > &ints)
void	mpqc::lcao::evaluate (sc::Ref< sc::TwoBodyThreeCenterInt > &engine, const std::vector< int > &P, const std::vector< int > &Q, const std::vector< int > &R, TensorRef< double, 3, TensorRowMajor > &ints)
void	mpqc::lcao::evaluate (sc::Ref< sc::TwoBodyInt > engine, const std::vector< int > &P, const std::vector< int > &Q, const std::vector< int > &R, const std::vector< int > &S, TensorRef< double, 4, TensorRowMajor > &ints)

Detailed Description

Provides new range-style compute wrapper to the mpqc.Chemistry.Basis.Integral functionality.

Synopsys:

// get the default Integral factory. MPQC supports several factories that
// may not be interoperable with each other, to be safe use the same one throughout
Ref<Integral> integral_factory = Integral::get_default_integral();
 
// need to compute overlap integrals between 2 basis sets?
integral_factory->set_basis(bs1, bs2);
Ref<OneBodyInt> overlap_12 = integral_factory->overlap();
 
// to be continued

Function Documentation

evaluate()

void mpqc::lcao::evaluate ( sc::Ref< sc::OneBodyInt > &  engine, const std::vector< int > &  P, const std::vector< int > &  Q, TensorRef< double, 2, TensorRowMajor > &  ints  )

inline

Evaluate set of shell blocks of integrals (p|O|q)

Parameters

[in]	engine	integral engine
[in]	P	list of p shell indices
[in]	Q	list of q shell indices
[out]	(p|O|q)	integrals