Function DP_DeepTensorComputeNList
Defined in File c_api.h
Function Documentation
- void DP_DeepTensorComputeNList(DP_DeepTensor *dt, const int natom, const double *coord, const int *atype, const double *cell, const int nghost, const DP_Nlist *nlist, double *global_tensor, double *force, double *virial, double **atomic_tensor, double *atomic_virial, int *size_at)
Evaluate the global tensor, force and virial by using a DP with the neighbor list. (double version)
Warning
The output arrays should be allocated before calling this function. Pass NULL if not required.
- Parameters
dt – [in] The Deep Tensor to use.
natoms – [in] The number of atoms.
coord – [in] The coordinates of atoms. The array should be of size natoms x 3.
atype – [in] The atom types. The array should contain natoms ints.
box – [in] The cell of the region. The array should be of size 9. Pass NULL if pbc is not used.
nghost – [in] The number of ghost atoms.
nlist – [in] The neighbor list.
global_tensor – [out] Output global tensor.
force – [out] Output force. The array should be of size natoms x 3.
virial – [out] Output virial. The array should be of size 9.
atomic_tensor – [out] Output atomic tensor. The array should be of size natoms.
atomic_virial – [out] Output atomic virial. The array should be of size natoms x 9.
size_at – [out] Output size of atomic tensor.