pele::lj_interaction Struct Reference

#include <lj.h>

List of all members.

Public Member Functions
	lj_interaction (double C6, double C12)
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	_C6
double const	_C12
double const	_6C6
double const	_12C12
double const	_42C6
double const	_156C12

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Detailed Description

Pairwise interaction for lennard jones

Definition at line 28 of file lj.h.

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Constructor & Destructor Documentation

pele::lj_interaction::lj_interaction	(	double	C6,
		double	C12
	)		[inline]

Definition at line 32 of file lj.h.

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Member Function Documentation

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

Definition at line 39 of file lj.h.

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

Definition at line 49 of file lj.h.

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

Definition at line 59 of file lj.h.

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Member Data Documentation

double const pele::lj_interaction::_12C12

Definition at line 30 of file lj.h.

double const pele::lj_interaction::_156C12

Definition at line 31 of file lj.h.

double const pele::lj_interaction::_42C6

Definition at line 31 of file lj.h.

double const pele::lj_interaction::_6C6

Definition at line 30 of file lj.h.

double const pele::lj_interaction::_C12

Definition at line 29 of file lj.h.

double const pele::lj_interaction::_C6

Definition at line 29 of file lj.h.

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

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