Documentation

aggregate of the Libint2 and SQVl shell data

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

Public Member Functions inherited from mpqc::lcao::gaussian::SQVlShellData
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())

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...

Public Attributes inherited from mpqc::lcao::gaussian::SQVlShellData
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

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

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

inline

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