Documentation

aggregate of the Libint2 and SQVl shell-pair data

Public Member Functions
ShellPairData (const Shell &sh0, const Shell &sh1, const double ln_prec=2 *std::log(std::numeric_limits< double >::epsilon()))

Public Member Functions inherited from mpqc::lcao::gaussian::SQVlShellPairData
SQVlShellPairData (const Shell &sh0, const Shell &sh1, double erfcinv_threshold=FMMShellData::ws_to_erfcinv())
ctor More...

Public Member Functions inherited from mpqc::lcao::gaussian::FMMShellPairData
double compute_extent (Shell const &sh0, Shell const &sh1, Vector3d const &r_01, double erfcinv_threshold)

FMMShellPairData (const Shell &shell0, const Shell &shell1, double erfcinv_threshold=FMMShellData::ws_to_erfcinv())

Additional Inherited Members
Static Public Member Functions inherited from mpqc::lcao::gaussian::FMMShellPairData
static Vector3d compute_weighted_center (Shell const &sh0, Shell const &sh1)

Public Attributes inherited from mpqc::lcao::gaussian::SQVlShellPairData
double sqrt_pi_over_two_gamma

int concentric: 2
1 if shells are concentric More...

int leading_order_multipole: 6

double Ol0_2 = 0

Public Attributes inherited from mpqc::lcao::gaussian::FMMShellPairData
Vector3d center
charge center of mass More...

std::pair< double, double > min_exp
minimum (most-diffuse) exponents of the shell pair More...

double extent

Constructor & Destructor Documentation

mpqc::lcao::gaussian::ShellPairData::ShellPairData	(	const Shell &	sh0,
		const Shell &	sh1,
		const double	ln_prec = `2 * std::log(std::numeric_limits<double>::epsilon())`
	)

inline

The documentation for this struct was generated from the following file: