Class GaussianPot#

Inheritance Relationships#

Base Type#

Class Documentation#

class GaussianPot : public pele::BasePotential#

Public Functions

inline GaussianPot(Array<double> mean, Array<double> cov_diag)#
inline virtual double get_energy(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(
Array<double> const &x,
Array<double> &grad
)#

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

inline virtual double get_energy_gradient_hessian(
Array<double> const &x,
Array<double> &grad,
Array<double> &hess
)#

compute the energy and gradient and Hessian.

If not overloaded it will compute the Hessian numerically and use get_energy_gradient to get the energy and gradient.

inline virtual double add_energy_gradient(
Array<double> const &x,
Array<double> &grad
)#

compute the energy and gradient, but don’t initialize the gradient to zero

inline virtual double add_energy_gradient_hessian(
Array<double> const &x,
Array<double> &grad,
Array<double> &hess
)#

compute the energy, gradient, and Hessian, but don’t initialize the gradient or hessian to zero