Public Member Functions
	InverseHalfIntPower_interaction (double eps, Array< double > const radii)
double	energy (double r2, size_t atomi, size_t atomj) const
double	energy_gradient (double r2, double *gij, size_t atomi, size_t atomj) const
double	energy_gradient_hessian (double r2, double gij, double hij, size_t atomi, size_t atomj) const
Public Attributes
double const	_eps
double const	_pow
Array< double > const	_radii

Detailed Description

Definition at line 175 of file inversepower.h.

Constructor & Destructor Documentation

template<int POW2>

pele::InverseHalfIntPower_interaction< POW2 >::InverseHalfIntPower_interaction	(	double	eps,
		Array< double > const	radii
	)		`[inline]`

Definition at line 180 of file inversepower.h.

template<int POW2>

double pele::InverseHalfIntPower_interaction< POW2 >::energy	(	double	r2,
		size_t	atomi,
		size_t	atomj
	)		const `[inline]`

Definition at line 187 of file inversepower.h.

template<int POW2>

double pele::InverseHalfIntPower_interaction< POW2 >::energy_gradient	(	double	r2,
		double *	gij,
		size_t	atomi,
		size_t	atomj
	)		const `[inline]`

Definition at line 202 of file inversepower.h.

template<int POW2>

double pele::InverseHalfIntPower_interaction< POW2 >::energy_gradient_hessian	(	double	r2,
		double *	gij,
		double *	hij,
		size_t	atomi,
		size_t	atomj
	)		const `[inline]`