Collaboration diagram for mpqc::lcao::gaussian::SQVlShellData:

Documentation

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

Public Member Functions
	SQVlShellData (const Shell &shell, double erfcinv_threshold=ws_to_erfcinv())
	ctor More...

Public Member Functions inherited from mpqc::lcao::gaussian::FMMShellData
	FMMShellData (const Shell &shell, double erfcinv_threshold=ws_to_erfcinv())

Public Attributes
double	Ol0_2

int64_t	minus_am_minus_1
	-(angular momentum + 1) More...

Public Attributes inherited from mpqc::lcao::gaussian::FMMShellData
Vector3d	center
	charge center of mass = shell origin More...

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

double	extent

Additional Inherited Members
Static Public Member Functions inherited from mpqc::lcao::gaussian::FMMShellData
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...

Static Public Attributes inherited from mpqc::lcao::gaussian::FMMShellData
static constexpr const double	default_ws_threshold = 0.1
	the default value for the well-separatedness threshold More...

Constructor & Destructor Documentation

◆ SQVlShellData()

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

ctor

Member Data Documentation

◆ minus_am_minus_1

int64_t mpqc::lcao::gaussian::SQVlShellData::minus_am_minus_1

-(angular momentum + 1)

◆ Ol0_2

double mpqc::lcao::gaussian::SQVlShellData::Ol0_2

squared O^l_0 multipole value, where the multipole of a contracted Gaussian is $O^l_0 = (2 \pi)^{3/4} \sum_i c_i \beta_l(\zeta_i)$ where $ i $ indexes primitives, $ c_i $ and $\zeta_i$ are the contraction coefficients (of unit-normalized primitives) and orbital exponents of the primitives, and $\beta_l(\zeta)$ was defined in Eq (28), DOI 10.1063/1.4917519 $\beta_l(\zeta) = \zeta^{-(2l+3)/4} \sqrt{(2l-1)!!}$

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

Documentation

Public Member Functions

Public Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ SQVlShellData()

Member Data Documentation

◆ minus_am_minus_1

◆ Ol0_2