mpqc.Chemistry.Basis.Integral.TiledArray

Classes
class	mpqc::TA::IntegralEnginePool< RefEngType >
	IntegralEnginePool is a class that will take a Ref<Engine> as a prototype and then clone it multiple times such that each thread has its own integral engine. More...

Typedefs
typedef RefEngType	mpqc::TA::IntegralEnginePool< RefEngType >::engine_type
template<typename T >
using	mpqc::TA::PoolPtrType = typename std::pointer_traits< T >::element_type

Functions
	mpqc::TA::IntegralEnginePool< RefEngType >::IntegralEnginePool (const RefEngType engine)
	IntegralEnginePool constructor it takes a sc::Ref<sc::IntegralEngine> and sets that as the prototype for all the thread local engines.
	mpqc::TA::IntegralEnginePool< RefEngType >::~IntegralEnginePool ()
	Delete the Engines that we allocated for TLS.
RefEngType	mpqc::TA::IntegralEnginePool< RefEngType >::instance ()
	Function that returns a clone of the prototype engine. More...
template<typename ShrPtrPool , class A >
void	mpqc::TA::fill_tiles (A &array, const ShrPtrPool &pool)
	Initial function called to fill a TiledArray with integrals. More...
template<typename ShrPtrPool >
::TiledArray::Array< double, EngineTypeTraits< typename PoolPtrType< ShrPtrPool >::engine_type >::ncenters >	mpqc::TA::Integrals (madness::World &world, const ShrPtrPool &pool, const sc::Ref< mpqc::TA::TiledBasisSet > &tbasis)
template<typename ShrPtrPool >
::TiledArray::Array< double, EngineTypeTraits< typename PoolPtrType< ShrPtrPool >::engine_type >::ncenters >	mpqc::TA::Integrals (madness::World &world, const ShrPtrPool &pool, const sc::Ref< mpqc::TA::TiledBasisSet > &tbasis, const sc::Ref< mpqc::TA::TiledBasisSet > &dftbasis)

Detailed Description

Provides interface to get atomic basis integrals into TiledArray tensors.

IntegralEnginePool<Engine_type> engine_pool(seed_engine);
TiledArray::Array<double, 2> array = Integrals(world, engine_pool);

Shell = a range of basis functions

See also

GaussianBasisSet::Shell

Function Documentation

fill_tiles()

template<typename ShrPtrPool , class A >

void mpqc::TA::fill_tiles	(	A &	array,
		const ShrPtrPool &	pool
	)

Initial function called to fill a TiledArray with integrals.

Parameters

[in,out]	array	is a TiledArray::Array that will be filled with data
[in]	pool	is an IntegralEnginePool object to provide integrals.

instance()

template<typename RefEngType >

RefEngType mpqc::TA::IntegralEnginePool< RefEngType >::instance ( )

inline

Function that returns a clone of the prototype engine.

The clone exist for only one thread to use and so should not be written to or used by any other thread.