pele: pele::lj_interaction_cut_smooth Struct Reference

pele

Python energy landscape explorer

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#include <lj_cut.h>

List of all members.

Public Member Functions
	lj_interaction_cut_smooth (double C6, double C12, double rcut)
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
double const	_rcut2
double const	_A0
double const	_A2
double const	_2A2

Detailed Description

Define a pairwise interaction for lennard jones with a cutoff. The potential goes smoothly to zero using a second order polynomial.

Definition at line 18 of file lj_cut.h.

Constructor & Destructor Documentation

pele::lj_interaction_cut_smooth::lj_interaction_cut_smooth	(	double	C6,
		double	C12,
		double	rcut
	)		`[inline]`

Definition at line 26 of file lj_cut.h.

Member Function Documentation

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

Definition at line 40 of file lj_cut.h.

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

Definition at line 53 of file lj_cut.h.

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

Definition at line 67 of file lj_cut.h.

Member Data Documentation

double const pele::lj_interaction_cut_smooth::_12C12

Definition at line 20 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_156C12

Definition at line 21 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_2A2

Definition at line 25 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_42C6

Definition at line 21 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_6C6

Definition at line 20 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_A0

Definition at line 23 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_A2

Definition at line 24 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_C12

Definition at line 19 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_C6

Definition at line 19 of file lj_cut.h.

double const pele::lj_interaction_cut_smooth::_rcut2

Definition at line 22 of file lj_cut.h.

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

/home/js850/projects/pele/source/pele/lj_cut.h

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