Documentation

This holds shell-pair-specific data relevant to FMM and related methods.

Public Member Functions
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())

Static Public Member Functions
static Vector3d	compute_weighted_center (Shell const &sh0, Shell const &sh1)

Public Attributes
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

◆ FMMShellPairData()

mpqc::lcao::gaussian::FMMShellPairData::FMMShellPairData	(	const Shell &	shell0,
		const Shell &	shell1,
		double	erfcinv_threshold = `FMMShellData::ws_to_erfcinv()`
	)

Constructs an FMMShellData for the given shell

Parameters

shell0	a Shell object
shell1	a Shell object
erfcinv_threshold	the inverse complementary error function of the well-separatedness threshold

Member Function Documentation

◆ compute_extent()

double mpqc::lcao::gaussian::FMMShellPairData::compute_extent	(	Shell const &	sh0,
		Shell const &	sh1,
		Vector3d const &	r_01,
		double	erfcinv_threshold
	)

◆ compute_weighted_center()

Vector3d mpqc::lcao::gaussian::FMMShellPairData::compute_weighted_center	(	Shell const &	sh0,
		Shell const &	sh1
	)

static

Member Data Documentation

◆ center

Vector3d mpqc::lcao::gaussian::FMMShellPairData::center

charge center of mass

◆ extent

double mpqc::lcao::gaussian::FMMShellPairData::extent

shell (FMM) extent defined as $\sqrt(\frac{2}{\zeta}) * \mathrm{erfc}^{-1}(\theta_\mathrm{ws})$ where $\theta_\mathrm{ws}$ is the well-separatedness threshold and $\zeta$ is the most-diffuse exponent.