Gaussian potential and forces on atoms, centered at origin. More...

#include <IonicGaussianPotential.h>

Public Types
enum	Geometry { Spherical , Cylindrical , Planar }

Public Member Functions
double	energyAndGrad (const GridInfo &gInfo, std::vector< Atom > &atoms, matrix3<> *E_RRTptr) const

Public Attributes
int	iSpecies
	which species it applies to

double	U0
	peak amplitude in Hartrees

double	sigma
	width (standard deviation) in bohrs

enum IonicGaussianPotential::Geometry	geometry

Detailed Description

Gaussian potential and forces on atoms, centered at origin.

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

Public Types