#include <harmonic.h>

Public Member Functions
	harmonic_interaction (double k)
double	energy (double r2, size_t atom_i, size_t atom_j) const
double	energy_gradient (double r2, double *gij, size_t atom_i, size_t atom_j) const
double	energy_gradient_hessian (double r2, double gij, double hij, size_t atom_i, size_t atom_j) const
Public Attributes
double const	m_k

Detailed Description

Definition at line 112 of file harmonic.h.

Constructor & Destructor Documentation

pele::harmonic_interaction::harmonic_interaction ( double k ) [inline]

Definition at line 114 of file harmonic.h.

double pele::harmonic_interaction::energy	(	double	r2,
		size_t	atom_i,
		size_t	atom_j
	)		const `[inline]`

Definition at line 119 of file harmonic.h.

double pele::harmonic_interaction::energy_gradient	(	double	r2,
		double *	gij,
		size_t	atom_i,
		size_t	atom_j
	)		const `[inline]`

Definition at line 125 of file harmonic.h.

double pele::harmonic_interaction::energy_gradient_hessian	(	double	r2,
		double *	gij,
		double *	hij,
		size_t	atom_i,
		size_t	atom_j
	)		const `[inline]`

Definition at line 131 of file harmonic.h.

Definition at line 113 of file harmonic.h.

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