ShellPair contains pre-computed shell-pair data, primitive pairs are screened to finite precision. More...

#include <shell.h>

Classes
struct	PrimPairData
	PrimPairData contains pre-computed primitive pair data. More...

Public Member Functions
	ShellPair (size_t max_nprim)

template<typename Real >
	ShellPair (const Shell &s1, const Shell &s2, Real ln_prec, ScreeningMethod screening_method=default_screening_method())

template<typename Real , typename SchwarzFactorEvaluator >
	ShellPair (const Shell &s1, const Shell &s2, Real ln_prec, ScreeningMethod screening_method, SchwarzFactorEvaluator &&schwarz_factor_evaluator)

void	reset ()
	makes this equivalent to a default-initialized ShellPair, however the memory allocated in primpairs is not released

void	resize (std::size_t max_nprim)

template<typename Real >
void	init (const Shell &s1, const Shell &s2, Real ln_prec, ScreeningMethod screening_method=ScreeningMethod::Original)
	initializes the shell pair data using original or conservative screening methods

template<typename Real , typename SchwarzFactorEvaluator >
void	init (const Shell &s1, const Shell &s2, Real ln_prec, ScreeningMethod screening_method, SchwarzFactorEvaluator &&schwarz_factor_evaluator)
	initializes the shell pair data using Schwarz screening methods

Public Attributes
std::vector< PrimPairData >	primpairs

real_t	AB [3]

real_t	ln_prec = std::numeric_limits<real_t>::lowest()

ScreeningMethod	screening_method_ = ScreeningMethod::Invalid

Detailed Description

ShellPair contains pre-computed shell-pair data, primitive pairs are screened to finite precision.

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

Classes