mpqc::lcao::pno::detail Namespace Reference

Functions
template<typename Tile , typename Policy >
auto	compute_fast_E (gaussian::AOFactory< Tile, Policy > &aof, std::shared_ptr< gaussian::SchwarzScreen > const &screener, SparseMap const &IX, SparseMap const &IR, SparseMap const &RSao)
template<typename Tile , typename Policy >
auto	get_schwarz_screener (gaussian::AOFactory< Tile, Policy > &aof, double tcutScreen)
SparseMap	make_map_RS (gaussian::SchwarzScreen const &SS, double TCUTRS)
SparseMap	unionize_for_IJ (SparseMap const &Iany, SparseMap const &IJ)
template<typename T >
SparseMap	map_from_shape (TA::Tensor< T > mat_shape)
template<typename Tile , typename Policy >
SparseMap	compute_IR (TA::DistArray< Tile, Policy > const &P, SparseMap const &IA, SparseMap const &IRlmo)
SparseMap	IJK_pao_unions (PNODataTile const &IJ, IdxMap< 2, PNODataTile > const &pairs, int I, int J, int nI, RowMatrixXd const &Fij_norms, double tcutFIJ)
template<typename Tile , typename Policy >
std::pair< RowMatrixXd, std::vector< std::pair< int, int > > >	pre_multiply_IJ (TA::DistArray< Tile, Policy > const &Spao, SparseMap const &IJK_pao_unions, PNODataTile const *IJ_pair)
RowMatrixXd	finish_S (std::pair< RowMatrixXd, std::vector< std::pair< int, int >>> const &tmpS_and_N_starts, PNODataTile const &KJ_pno)
template<typename Tile , typename Policy >
IdxMap< 3, RowMatrixXd >	pno_overlaps (IdxMap< 2, PNODataTile > &IJ_pairs, TA::DistArray< Tile, Policy > &Spao, TA::DistArray< Tile, Policy > const &Fij, double tcutFIJ, double flattened_pnos=false)

Function Documentation

compute_fast_E()

template<typename Tile , typename Policy >

auto mpqc::lcao::pno::detail::compute_fast_E	(	gaussian::AOFactory< Tile, Policy > &	aof,
		std::shared_ptr< gaussian::SchwarzScreen > const &	screener,
		SparseMap const &	IX,
		SparseMap const &	IR,
		SparseMap const &	RSao
	)

compute_IR()

template<typename Tile , typename Policy >

SparseMap mpqc::lcao::pno::detail::compute_IR	(	TA::DistArray< Tile, Policy > const &	P,
		SparseMap const &	IA,
		SparseMap const &	IRlmo
	)

finish_S()

RowMatrixXd mpqc::lcao::pno::detail::finish_S	(	std::pair< RowMatrixXd, std::vector< std::pair< int, int >>> const &	tmpS_and_N_starts,
		PNODataTile const &	KJ_pno
	)

get_schwarz_screener()

template<typename Tile , typename Policy >

auto mpqc::lcao::pno::detail::get_schwarz_screener	(	gaussian::AOFactory< Tile, Policy > &	aof,
		double	tcutScreen
	)

IJK_pao_unions()

SparseMap mpqc::lcao::pno::detail::IJK_pao_unions ( PNODataTile const &  IJ, IdxMap< 2, PNODataTile > const &  pairs, int  I, int  J, int  nI, RowMatrixXd const &  Fij_norms, double  tcutFIJ  )

inline

make_map_RS()

SparseMap mpqc::lcao::pno::detail::make_map_RS ( gaussian::SchwarzScreen const &  SS, double  TCUTRS  )

inline

map_from_shape()

template<typename T >

SparseMap mpqc::lcao::pno::detail::map_from_shape

(

TA::Tensor< T >

mat_shape

)

pno_overlaps()

template<typename Tile , typename Policy >

IdxMap<3, RowMatrixXd> mpqc::lcao::pno::detail::pno_overlaps	(	IdxMap< 2, PNODataTile > &	IJ_pairs,
		TA::DistArray< Tile, Policy > &	Spao,
		TA::DistArray< Tile, Policy > const &	Fij,
		double	tcutFIJ,
		double	flattened_pnos = false
	)

pre_multiply_IJ()

template<typename Tile , typename Policy >

std::pair<RowMatrixXd, std::vector<std::pair<int, int> > > mpqc::lcao::pno::detail::pre_multiply_IJ	(	TA::DistArray< Tile, Policy > const &	Spao,
		SparseMap const &	IJK_pao_unions,
		PNODataTile const *	IJ_pair
	)

unionize_for_IJ()

SparseMap mpqc::lcao::pno::detail::unionize_for_IJ ( SparseMap const &  Iany, SparseMap const &  IJ  )

inline