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

#include <shell.h>

Public Attributes
real_t	P [3]
	$(\alpha_1 \vec{A} + \alpha_2 \vec{B})/(\alpha_1 + \alpha_2)$

real_t	K
	$\sqrt{2} \pi^{5/4} \exp(-\|\vec{A}-\vec{B}\|^2 \alpha_a * \alpha_b / (\alpha_a + \alpha_b)) / (\alpha_a + \alpha_b)$

real_t	one_over_gamma
	$1 / (\alpha_a + \alpha_b)$

real_t	nonsph_screen_fac
	used only when `screening_method_==ScreeningMethod::Conservative`: approximate upper bound for the modulation of the integrals due to nonspherical bra: $\max( (\max_i\|PA_i\|)^{L_a} (\max_i\|PB_i\|)^{L_b}, L_a! L_b! / (\alpha_a + \alpha_b)^{L_a+L_b} )$

real_t	ln_scr
	natural log of the primitive pair screening factor (see ScreeningMethod )

int	p1
	first primitive index

int	p2
	second primitive index

Detailed Description

PrimPairData contains pre-computed primitive pair data.

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

Public Attributes