Struct InputNlist

Contents

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(int inum_, int *ilist_, int *numneigh_, int **firstneigh_, int nswap, int *sendnum, int *recvnum, int *firstrecv, int **sendlist, int *sendproc, int *recvproc, void *world)#

inline ~InputNlist()#

inline void set_mask(int mask)#: Set mask for this neighbor list.

inline void set_mapping(int *mapping)#

Set mapping for this neighbor list.

Parameters:: mapping – mapping from all atoms to real atoms, in size nall.

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.