Classes
class	DFJEngine
	Uses LibintX to compute Coulomb potential in Gaussian basis via DF. More...

class	Screening
	controls screening of 3-center 2-e integrals evaluated by LibintX More...

Functions
Gaussian	gaussian (const ::libint2::Shell &s)

auto	basis (const std::vector<::libint2::Shell > &shells)

template<typename Tile , typename Policy >
lcao::DFJEngine< Tile, Policy >	make_dfj_engine (const mpqc::lcao::gaussian::Basis &basis, const mpqc::lcao::gaussian::Basis &df_basis, double screening_threshold)

Function Documentation

◆ basis()

auto mpqc::libintx::basis ( const std::vector<::libint2::Shell > & shells )

inline

converts a vector of Libint2 shells to a vector of LibintX shells

Parameters

[in] shells a std::vector of libint2::Shell objects

Returns: a std::vector of tuples each containing a libintx::Gaussian object and the xyz coordinates

Gaussian mpqc::libintx::gaussian ( const ::libint2::Shell & s )

inline

converts a Libint2 shell to a LibintX Gaussian (combined with center becomes a shell)

Parameters

[in] s a libint2::Shell object

template<typename Tile , typename Policy >

lcao::DFJEngine<Tile, Policy> mpqc::libintx::make_dfj_engine	(	const mpqc::lcao::gaussian::Basis &	basis,
		const mpqc::lcao::gaussian::Basis &	df_basis,
		double	screening_threshold
	)

constructs a LibintX-based mpqc::lcao::DFJEngine object

Parameters

[in]	basis	the basis in which the density matrix is represented
[in]	df_basis	the basis used to fit the density
[in]	screening_threshold	the threshold controlling screening; see mpqc::libintx::DFJEngine::DFJEngine()