Documentation

Uses LibintX to compute Coulomb potential in Gaussian basis via DF.

Public Types
using	TileIndex = std::pair< size_t, size_t >

using	TileIn = std::function< void(TileIndex, TileIndex, double *)>

using	TileOut = std::function< void(TileIndex, TileIndex, const double *)>

Public Member Functions
	DFJEngine (const mpqc::lcao::gaussian::Basis &basis, const mpqc::lcao::gaussian::Basis &df_basis, double screening_threshold)

	~DFJEngine () noexcept

template<typename T , typename P >
auto	compute (DistArrayVector< T, P > const &Ds, DistArray< T, P > const &V_linv)

Member Typedef Documentation

mpqc::libintx::DFJEngine::DFJEngine	(	const mpqc::lcao::gaussian::Basis &	basis,
		const mpqc::lcao::gaussian::Basis &	df_basis,
		double	screening_threshold
	)

basic constructor

Parameters

[in]	basis	the orbital basis set
[in]	df_basis	the density-fitting basis set
[in]	screening_threshold	shell-set contributions to the Coulomb matrix and the intermediates are screened out if their l2 norm are smaller than this value

mpqc::libintx::DFJEngine::~DFJEngine ( )

defaultnoexcept

template<typename T , typename P >

auto mpqc::libintx::DFJEngine::compute	(	DistArrayVector< T, P > const &	Ds,
		DistArray< T, P > const &	V_linv
	)

inline

Evaluates the Coulomb matrix

Parameters

[in]	Ds	densit{y,ies}
[in]	V_linv	inverse-of-Cholesky-factor

Note: computes
J("mu, nu") = eri3("mu, nu, X") * (V_linv("X, Z") * (V_linv("X, Y") *

(eri3("rho, sigma, Y") * Ds("rho, sigma"))))

using integral-direct approach, i.e. each eri3 is evaluated "twice"

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