Class LAMMPSPotential

• Defined in File lammps_pele.hpp

Inheritance Relationships

Base Type

• public pele::BasePotential (Class BasePotential)

Class Documentation

class LAMMPSPotential : public pele::BasePotential

Public Functions

LAMMPSPotential(uintptr_t handle)

virtual double get_energy(Array<double> const &xs) override

Return the energy of configuration x.

This is the only function which must be overloaded

virtual double get_energy_gradient(

Array<double> const &xs,

Array<double> &gs

) override

compute the energy and gradient.

If not overloaded it will compute the numerical gradient

inline virtual double get_energy_gradient(

Array<double> const &x,

std::vector<xsum_small_accumulator> &exact_grad

)

inline virtual double get_energy_gradient(

Array<double> const &x,

Array<double> &grad,

Array<uint8_t> not_rattlers

)

Protected Attributes

uintptr_t handle