Template Class EnergyHessianAccumulator

• Defined in File cell_list_potential.hpp

Inheritance Relationships

Base Type

• public pele::BaseAccumulator< pairwise_interaction, distance_policy > (Template Class BaseAccumulator)

Class Documentation

template<typename pairwise_interaction, typename distance_policy>
class EnergyHessianAccumulator : public pele::BaseAccumulator<pairwise_interaction, distance_policy>

Accumulates the energy and the hessian one pair interaction at a time.

Template Parameters:

• pairwise_interaction – interaction class

• distance_policy – how to calculate the distance between two atoms

Public Functions

inline ~EnergyHessianAccumulator()

inline EnergyHessianAccumulator(

std::shared_ptr<pairwise_interaction> &interaction,

std::shared_ptr<distance_policy> &dist,

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

NonAdditiveCutoffCalculator cutoff = NonAdditiveCutoffCalculator()

)

inline void reset_data(

const pele::Array<double> *coords,

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()