pele::InverseIntPower_interaction< POW > Struct Template Reference

#include <inversepower.h>

List of all members.

Public Member Functions
	InverseIntPower_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 POW>
struct pele::InverseIntPower_interaction< POW >

Definition at line 106 of file inversepower.h.

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Constructor & Destructor Documentation

template<int POW>

pele::InverseIntPower_interaction< POW >::InverseIntPower_interaction	(	double	eps,
		Array< double > const	radii
	)		[inline]

Definition at line 111 of file inversepower.h.

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Member Function Documentation

template<int POW>

double pele::InverseIntPower_interaction< POW >::energy	(	double	r2,
		size_t	atomi,
		size_t	atomj
	)		const [inline]

Definition at line 118 of file inversepower.h.

template<int POW>

double pele::InverseIntPower_interaction< POW >::energy_gradient	(	double	r2,
		double *	gij,
		size_t	atomi,
		size_t	atomj
	)		const [inline]

Definition at line 133 of file inversepower.h.

template<int POW>

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

Definition at line 152 of file inversepower.h.

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Member Data Documentation

template<int POW>

double const pele::InverseIntPower_interaction< POW >::_eps

Definition at line 107 of file inversepower.h.

template<int POW>

double const pele::InverseIntPower_interaction< POW >::_pow

Definition at line 108 of file inversepower.h.

template<int POW>

Array<double> const pele::InverseIntPower_interaction< POW >::_radii

Definition at line 109 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