Class BaseHarmonic

• Defined in File harmonic.hpp

Inheritance Relationships

Base Type

• public pele::BasePotential (Class BasePotential)

Derived Types

• public pele::Harmonic (Class Harmonic)

• public pele::HarmonicCOM (Class HarmonicCOM)

Class Documentation

class BaseHarmonic : public pele::BasePotential

Subclassed by pele::Harmonic, pele::HarmonicCOM

Public Functions

inline virtual ~BaseHarmonic()

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 double get_k()

Protected Functions

inline BaseHarmonic(

const pele::Array<double> origin,

const double k,

const size_t ndim

)