Class BaseRadialGaussian

• Defined in File radial_gaussian.hpp

Inheritance Relationships

Base Type

• public pele::BasePotential (Class BasePotential)

Derived Types

• public pele::RadialGaussian (Class RadialGaussian)

• public pele::RadialGaussianCOM (Class RadialGaussianCOM)

Class Documentation

class BaseRadialGaussian : public pele::BasePotential

Subclassed by pele::RadialGaussian, pele::RadialGaussianCOM

Public Functions

inline virtual ~BaseRadialGaussian()

inline virtual double get_energy(pele::Array<double> const &x)

Return the energy of configuration x.

This is the only function which must be overloaded

inline virtual double get_energy_gradient(

pele::Array<double> const &x,

pele::Array<double> &grad

)

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

inline void set_k(double newk)

inline void set_l0(double newl0)

inline void set_log_prefactor(double newlog_prefactor)

inline void set_r_cutoff(double newr_cutoff)

inline double get_k()

inline double get_l0()

inline double get_log_prefactor()

inline double get_r_cutoff()

Protected Functions

inline BaseRadialGaussian(

const pele::Array<double> origin,

const double k,

const double l0,

const double log_prefactor,

const double r_cutoff,

const size_t ndim

)