Struct NeighborListData

Struct Documentation

struct NeighborListData

Public Functions

void copy_from_nlist(const InputNlist &inlist)
void shuffle(const std::vector<int> &fwd_map)
void shuffle(const deepmd::AtomMap &map)
void shuffle_exclude_empty(const std::vector<int> &fwd_map)
void make_inlist(InputNlist &inlist)

Public Members

std::vector<int> ilist

Array stores the core region atom’s index.

std::vector<std::vector<int>> jlist

Array stores the core region atom’s neighbor index.

std::vector<int> numneigh

Array stores the number of neighbors of core region atoms.

std::vector<int*> firstneigh

Array stores the the location of the first neighbor of core region atoms.