Documentation

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

Public Member Functions
	FMMShellData (const Shell &shell, double erfcinv_threshold=ws_to_erfcinv())

Static Public Member Functions
static double	ws_to_erfcinv (double ws_threshold=default_ws_threshold)
	converts well-separatedness threshold More...

static double	compute_min_exp (const Shell &sh)
	computes the minimum exponent More...

Public Attributes
Vector3d	center
	charge center of mass = shell origin More...

double	min_exp
	minimum (most-diffuse) exponent in the shell More...

double	extent

Static Public Attributes
static constexpr const double	default_ws_threshold = 0.1
	the default value for the well-separatedness threshold More...

Constructor & Destructor Documentation

◆ FMMShellData()

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

Constructs an FMMShellData for the given shell

Parameters

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

Member Function Documentation

◆ compute_min_exp()

double mpqc::lcao::gaussian::FMMShellData::compute_min_exp ( const Shell & sh )

static

computes the minimum exponent

◆ ws_to_erfcinv()

double mpqc::lcao::gaussian::FMMShellData::ws_to_erfcinv ( double ws_threshold = default_ws_threshold )

static

converts well-separatedness threshold

Member Data Documentation

◆ center

Vector3d mpqc::lcao::gaussian::FMMShellData::center

charge center of mass = shell origin

◆ default_ws_threshold

constexpr const double mpqc::lcao::gaussian::FMMShellData::default_ws_threshold = 0.1

staticconstexpr

the default value for the well-separatedness threshold

◆ extent

double mpqc::lcao::gaussian::FMMShellData::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.