Collaboration diagram for mpqc::lcao::gaussian::SQVlShellPairData:

Documentation

This holds shell-specific data relevant to the SVQ(l) integral estimator described in DOI 10.1063/1.4917519.

Public Member Functions
	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())

Public Attributes
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

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

Constructor & Destructor Documentation

◆ SQVlShellPairData()

mpqc::lcao::gaussian::SQVlShellPairData::SQVlShellPairData	(	const Shell &	sh0,
		const Shell &	sh1,
		double	erfcinv_threshold = `FMMShellData::ws_to_erfcinv()`
	)

ctor

Member Data Documentation

◆ concentric

int mpqc::lcao::gaussian::SQVlShellPairData::concentric

1 if shells are concentric

◆ leading_order_multipole

int mpqc::lcao::gaussian::SQVlShellPairData::leading_order_multipole

leading-order multipole moment; zero, if shells are not concentric, absdiff of shell's (min) angular momenta otherwise

◆ Ol0_2

double mpqc::lcao::gaussian::SQVlShellPairData::Ol0_2 = 0

squared $ O^l_0 $ multipole value, where l=leading_order_multipole, computed only if concentric!=0

See also: SQVlShellData

◆ sqrt_pi_over_two_gamma

double mpqc::lcao::gaussian::SQVlShellPairData::sqrt_pi_over_two_gamma

squared parts of the numerator and denominator in the second clause of Eq (29) divided by the multipole moment O^l_0, DOI 10.1063/1.4917519: $\left(\frac{\pi}{2(\zeta_a+\zeta_b)}\right)^{1/2}$

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

mpqc/chemistry/qc/lcao/integrals/bases_data.h
mpqc/chemistry/qc/lcao/integrals/bases_data.cpp