Function DP_DeepPotComputeNList

Function Documentation

void DP_DeepPotComputeNList(DP_DeepPot *dp, const int natom, const double *coord, const int *atype, const double *cell, const int nghost, const DP_Nlist *nlist, const int ago, double *energy, double *force, double *virial, double *atomic_energy, double *atomic_virial)

Evaluate the energy, force and virial by using a DP with the neighbor list. (double version)

Attention

The number of frames is assumed to be 1.

Warning

The output arrays should be allocated before calling this function. Pass NULL if not required.

Parameters:

  • dp – [in] The DP 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.

  • ago – [in] Update the internal neighbour list if ago is 0.

  • energy – [out] Output energy.

  • 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_energy – [out] Output atomic energy. The array should be of size natoms.

  • atomic_virial – [out] Output atomic virial. The array should be of size natoms x 9.