Struct InputNlist

• Defined in File deepmd.hpp

Struct Documentation

struct InputNlist

Neighbor list.

Public Functions

inline InputNlist()

inline InputNlist(int inum_, int *ilist_, int *numneigh_, int **firstneigh_)

inline ~InputNlist()

Public Members

DP_Nlist *nl

C API neighbor list.

int inum

Number of core region atoms.

int *ilist

Array stores the core region atom’s index.

int *numneigh

Array stores the core region atom’s neighbor atom number.

int **firstneigh

Array stores the core region atom’s neighbor index.