integral_builder.h File Reference
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Classes

class  mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >
 Builds integrals from an array of bases and an integral engine pool. More...
 
class  mpqc::lcao::gaussian::DirectIntegralBuilder< Tile, ComputeTile, Engine >
 
struct  mpqc::lcao::gaussian::DFTaskGemm< Tile >
 
class  mpqc::lcao::gaussian::DirectDFIntegralBuilder< Tile, Policy >
 

Namespaces

 mpqc
 The top-level namespace for all Massively Parallel Quantum Chemistry package.
 
 mpqc::lcao
 
 mpqc::lcao::gaussian
 

Functions

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>
std::shared_ptr< IntegralBuilder< Tile, ComputeTile, Engine > > mpqc::lcao::gaussian::make_integral_builder (ShrPool< Engine > shr_epool, const BasisShrVector &bases, std::shared_ptr< Screener > shr_screen, std::function< Tile(ComputeTile &&)> op, std::function< shellpair_data_accessor_t(const Basis *, const Basis *)> make_shellpair_data_accessor={}, std::shared_ptr< const math::PetiteList > plist=math::PetiteList::make_trivial())
 Function to make detection of template parameters easier, see IntegralBuilder for details. More...
 
template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>
std::shared_ptr< DirectIntegralBuilder< Tile, ComputeTile, Engine > > mpqc::lcao::gaussian::make_direct_integral_builder (madness::World &world, ShrPool< Engine > shr_epool, const BasisShrVector &bases, std::shared_ptr< Screener > shr_screen, std::function< Tile(ComputeTile &&)> op, std::function< shellpair_data_accessor_t(const Basis *, const Basis *)> make_shellpair_data_accessor={}, std::shared_ptr< const math::PetiteList > plist=math::PetiteList::make_trivial())
 Function to make detection of template parameters easier, see DirectIntegralBuilder for details. More...