Function DP_DeepTensorComputeNListf

Function DP_DeepTensorComputeNListf#

Function Documentation#

void DP_DeepTensorComputeNListf(DP_DeepTensor *dt, const int natom, const float *coord, const int *atype, const float *cell, const int nghost, const DP_Nlist *nlist, float *global_tensor, float *force, float *virial, float **atomic_tensor, float *atomic_virial, int *size_at)#

Evaluate the global tensor, force and virial by using a DP with the neighbor list. (float 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.