Template Class EnergyGradientHessianAccumulatorExact

• Defined in File cell_list_potential.hpp

Class Documentation

template<typename pairwise_interaction, typename distance_policy>
class EnergyGradientHessianAccumulatorExact

TODO: Exact summation has not been implemented in this class yet.

Public Functions

inline ~EnergyGradientHessianAccumulatorExact()

inline EnergyGradientHessianAccumulatorExact(

std::shared_ptr<pairwise_interaction> &interaction,

std::shared_ptr<distance_policy> &dist,

pele::Array<double> const &radii = pele::Array<double>(0)

)

inline void reset_data(

const pele::Array<double> *coords,

pele::Array<double> *gradient,

pele::Array<double> *hessian

)

inline void insert_atom_pair(

const size_t atom_i,

const size_t atom_j,

const size_t isubdom

)

inline double get_energy()

Public Members

pele::Array<double> *m_gradient

pele::Array<double> *m_hessian