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

Documentation

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

LCAO Integral Factory specialized for gamma-point PBC.

Public Types
using	TArray = TA::DistArray< Tile, Policy >
using	AOFactory = pbc::AOFactory< Tile, Policy >
using	arrayvec_type = typename AOFactory::arrayvec_type
using	OrbitalFactoryBase = Factory::OrbitalFactoryBase< TA::DistArray< Tile, Policy > >

Public Member Functions
	GammaLCAOFactory (const KeyVal &kv)
	KeyVal constructor for GammaLCAOFactory. More...
TArray	compute_direct (const Formula &formula) override
TArray	compute (const Formula &formula) override
	This computes integrals by Formula. More...
AOFactory &	pao_factory () const
	return reference to the AO factory object More...
void	init_gamma_point (const RowMatrixXd &C_gamma_point, const UnitCell &unitcell, size_t occ_block, size_t vir_block)
	This inserts crystal orbitals to registry for gamma-point methods. More...

Member Typedef Documentation

AOFactory

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::AOFactory = pbc::AOFactory<Tile, Policy>

arrayvec_type

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::arrayvec_type = typename AOFactory::arrayvec_type

OrbitalFactoryBase

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::OrbitalFactoryBase = Factory::OrbitalFactoryBase< TA::DistArray<Tile, Policy> >

TArray

template<typename Tile , typename Policy >

using mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::TArray = TA::DistArray<Tile, Policy>

Constructor & Destructor Documentation

GammaLCAOFactory()

template<typename Tile , typename Policy >

mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::GammaLCAOFactory

(

const KeyVal &

kv

)

KeyVal constructor for GammaLCAOFactory.

Parameters

kv	the KeyVal object

Member Function Documentation

compute()

template<typename Tile , typename Policy >

GammaLCAOFactory< Tile, Policy >::TArray mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::compute ( const Formula &  formula )

override

This computes integrals by Formula.

Parameters

formula

the desired Formula type

Returns

the TA::DistArray object

compute_direct()

template<typename Tile , typename Policy >

GammaLCAOFactory< Tile, Policy >::TArray mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::compute_direct ( const Formula &  formula )

override

init_gamma_point()

template<typename Tile , typename Policy >

void mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::init_gamma_point	(	const RowMatrixXd &	C_gamma_point,
		const UnitCell &	unitcell,
		size_t	occ_block,
		size_t	vir_block
	)

This inserts crystal orbitals to registry for gamma-point methods.

pao_factory()

template<typename Tile , typename Policy >

AOFactory& mpqc::lcao::pbc::GammaLCAOFactory< Tile, Policy >::pao_factory ( ) const

inline

return reference to the AO factory object

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

• mpqc/chemistry/qc/lcao/factory/fwd.h
• mpqc/chemistry/qc/lcao/factory/periodic_lcao_factory.h
• mpqc/chemistry/qc/lcao/factory/periodic_lcao_factory.ipp