Shape function for the soft-sphere model [7]. More...

Functions
void	compute (const std::vector< vector3<>> &x, const std::vector< vector3< int >> &reps, const std::vector< double > &radius, ScalarField &shape, double sigma)
	Compute the shape function (0 to 1) given list of atom lattice coordinates x and sphere radii.

void	propagateGradient (const std::vector< vector3<>> &x, const std::vector< vector3< int >> &reps, const std::vector< double > &radius, const ScalarField &shape, const ScalarField &E_shape, std::vector< vector3<>> &E_x, std::vector< double > &E_radius, double sigma)
	Propagate gradient w.r.t shape function to that w.r.t atomic positions.

Detailed Description

Shape function for the soft-sphere model [7].

Functions