mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy > Class Template Reference

Documentation

template<typename Tile, typename Policy>
class mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >

TwoCenterBuilder computes 2-center integral in zRHF that takes advantage of parallelized summation over unit cells for coulomb interaction

Public Types
using	array_type = TA::DistArray< Tile, Policy >
using	WorldObject_ = madness::WorldObject< TwoCenterBuilder< Tile, Policy > >
using	TwoCenterBuilder_ = TwoCenterBuilder< Tile, Policy >
using	Factory = ::mpqc::lcao::pbc::gaussian::AOFactory< Tile, Policy >
using	Engine = ::mpqc::lcao::gaussian::ShrPool< libint2::Engine >
using	Basis = ::mpqc::lcao::gaussian::Basis
using	shellpair_list_t = std::vector< std::vector< size_t > >
using	func_offset_list = std::unordered_map< size_t, std::tuple< size_t, size_t > >
using	OperType = ::mpqc::Operator::Type

Public Member Functions
	TwoCenterBuilder (madness::World &world, std::shared_ptr< const Basis > basis, std::shared_ptr< const UnitCell > unitcell, Vector3i &R_max, Vector3i &RJ_max, int64_t R_size, int64_t RJ_size, shellpair_list_t &sig_shellpair_list)
	TwoCenterBuilder (Factory &ao_factory)
	~TwoCenterBuilder ()=default
void	set_charges (std::vector< AtomBasedClusterable > charges)
array_type	eval (OperType oper, double target_precision=std::numeric_limits< double >::epsilon())

Member Typedef Documentation

array_type

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::array_type = TA::DistArray<Tile, Policy>

Basis

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::Basis = ::mpqc::lcao::gaussian::Basis

Engine

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::Engine = ::mpqc::lcao::gaussian::ShrPool<libint2::Engine>

Factory

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::Factory = ::mpqc::lcao::pbc::gaussian::AOFactory<Tile, Policy>

func_offset_list

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::func_offset_list = std::unordered_map<size_t, std::tuple<size_t, size_t> >

OperType

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::OperType = ::mpqc::Operator::Type

shellpair_list_t

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::shellpair_list_t = std::vector<std::vector<size_t> >

TwoCenterBuilder_

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::TwoCenterBuilder_ = TwoCenterBuilder<Tile, Policy>

WorldObject_

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::WorldObject_ = madness::WorldObject<TwoCenterBuilder<Tile, Policy> >

Constructor & Destructor Documentation

TwoCenterBuilder() [1/2]

template<typename Tile , typename Policy >

mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::TwoCenterBuilder ( madness::World &  world, std::shared_ptr< const Basis >  basis, std::shared_ptr< const UnitCell >  unitcell, Vector3i &  R_max, Vector3i &  RJ_max, int64_t  R_size, int64_t  RJ_size, shellpair_list_t &  sig_shellpair_list  )

inline

TwoCenterBuilder() [2/2]

template<typename Tile , typename Policy >

mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::TwoCenterBuilder ( Factory &  ao_factory )

inline

~TwoCenterBuilder()

template<typename Tile , typename Policy >

mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::~TwoCenterBuilder ( )

default

Member Function Documentation

eval()

template<typename Tile , typename Policy >

array_type mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::eval ( OperType  oper, double  target_precision = std::numeric_limits<double>::epsilon()  )

inline

set_charges()

template<typename Tile , typename Policy >

void mpqc::lcao::pbc::TwoCenterBuilder< Tile, Policy >::set_charges ( std::vector< AtomBasedClusterable >  charges )

inline

---

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

• mpqc/chemistry/qc/lcao/scf/fwd.h
• mpqc/chemistry/qc/lcao/scf/pbc/two_center_builder.h