pele::InverseHalfIntPower_interaction< POW2 > Struct Template Reference

#include <inversepower.h>

List of all members.

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

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Detailed Description

template<int POW2>
struct pele::InverseHalfIntPower_interaction< POW2 >

Definition at line 175 of file inversepower.h.

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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.

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Member Function Documentation

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]

Definition at line 221 of file inversepower.h.

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Member Data Documentation

template<int POW2>

double const pele::InverseHalfIntPower_interaction< POW2 >::_eps

Definition at line 176 of file inversepower.h.

template<int POW2>

double const pele::InverseHalfIntPower_interaction< POW2 >::_pow

Definition at line 177 of file inversepower.h.

template<int POW2>

Array<double> const pele::InverseHalfIntPower_interaction< POW2 >::_radii

Definition at line 178 of file inversepower.h.

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

• /home/sm958/Work/pele/source/pele/inversepower.h