mpqc::lcao::cadf Namespace Reference

Typedefs
using	Basis = ::mpqc::lcao::gaussian::Basis

Functions
Basis	by_atom_basis (Molecule const &mol, Basis::Factory const &bs, std::unordered_map< std::size_t, std::size_t > &atom_to_cluster_map)
TA::TiledRange	cadf_trange (Basis const &obs_by_atom, Basis const &dfbs_by_atom)
TA::SparseShape< float >	cadf_shape (madness::World &world, Basis const &obs, TA::TiledRange const &trange)
template<typename Integral >
void	create_tiles_prime (madness::World &world, TA::DistArray< TA::TensorD, TA::SparsePolicy > &C_df, Integral &eri3, TA::DistArray< TA::TensorD, TA::DensePolicy > const &M, unsigned long natoms)
template<typename Integral >
void	create_tiles (madness::World &world, TA::DistArray< TA::TensorD, TA::SparsePolicy > &C_df, Integral &eri3, TA::DistArray< TA::TensorD, TA::DensePolicy > const &M, unsigned long natoms)

Typedef Documentation

Basis

using mpqc::lcao::cadf::Basis = typedef ::mpqc::lcao::gaussian::Basis

Function Documentation

by_atom_basis()

Basis mpqc::lcao::cadf::by_atom_basis ( Molecule const &  mol, Basis::Factory const &  bs, std::unordered_map< std::size_t, std::size_t > &  atom_to_cluster_map  )

inline

cadf_shape()

TA::SparseShape<float> mpqc::lcao::cadf::cadf_shape ( madness::World &  world, Basis const &  obs, TA::TiledRange const &  trange  )

inline

cadf_trange()

TA::TiledRange mpqc::lcao::cadf::cadf_trange ( Basis const &  obs_by_atom, Basis const &  dfbs_by_atom  )

inline

create_tiles()

template<typename Integral >

void mpqc::lcao::cadf::create_tiles	(	madness::World &	world,
		TA::DistArray< TA::TensorD, TA::SparsePolicy > &	C_df,
		Integral &	eri3,
		TA::DistArray< TA::TensorD, TA::DensePolicy > const &	M,
		unsigned long	natoms
	)

create_tiles_prime()

template<typename Integral >

void mpqc::lcao::cadf::create_tiles_prime	(	madness::World &	world,
		TA::DistArray< TA::TensorD, TA::SparsePolicy > &	C_df,
		Integral &	eri3,
		TA::DistArray< TA::TensorD, TA::DensePolicy > const &	M,
		unsigned long	natoms
	)