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

#include <shell.h>

Classes
struct	PrimPairData

Public Types
typedef Shell::real_t	real_t

Public Member Functions
	ShellPair (size_t max_nprim)

template<typename Real >
	ShellPair (const Shell &s1, const Shell &s2, Real ln_prec)

void	resize (std::size_t max_nprim)

template<typename Real >
void	init (const Shell &s1, const Shell &s2, Real ln_prec)
	initializes "expensive" primitive pair data; a pair of primitives with exponents $\{\alpha_a,\alpha_b\}$ located at $\{ \vec{A},\vec{B} \}$ whose max coefficients in contractions are $\{ \max{\|c_a\|} , \max{\|c_b\|} \}$ is screened-out (omitted) if $\exp(-\|\vec{A}-\vec{B}\|^2 \alpha_a * \alpha_b / (\alpha_a + \alpha_b)) \max{\|c_a\|} \max{\|c_b\|} \leq \epsilon$ where $\epsilon$ is the desired precision of the integrals. More...

Public Attributes
std::vector< PrimPairData >	primpairs

real_t	AB [3]

Detailed Description

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

Member Function Documentation

◆ init()

template<typename Real >

void libint2::ShellPair::init	(	const Shell &	s1,
		const Shell &	s2,
		Real	ln_prec
	)

inline

initializes "expensive" primitive pair data; a pair of primitives with exponents $\{\alpha_a,\alpha_b\}$ located at $\{ \vec{A},\vec{B} \}$ whose max coefficients in contractions are $\{ \max{|c_a|} , \max{|c_b|} \}$ is screened-out (omitted) if $\exp(-|\vec{A}-\vec{B}|^2 \alpha_a * \alpha_b / (\alpha_a + \alpha_b)) \max{|c_a|} \max{|c_b|} \leq \epsilon$ where $\epsilon$ is the desired precision of the integrals.

References libint2::Shell::alpha, libint2::Shell::max_ln_coeff, libint2::Shell::O, and libint2::ShellPair::PrimPairData::P.

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

shell.h

Classes

Public Types

Public Member Functions

Public Attributes

Detailed Description

Member Function Documentation

◆ init()