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

vector3	center
	center of the Gaussian potential in reduced coordinates (0.5,0.5,0.5) is center of cell

Detailed Description

Gaussian potential and forces on atoms, centered at origin.

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

Public Types