Function DP_DeepTensorComputeNList

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.