Function DP_DeepTensorComputeTensorNList

Function DP_DeepTensorComputeTensorNList#

Function Documentation#

void DP_DeepTensorComputeTensorNList(DP_DeepTensor *dt, const int natom, const double *coord, const int *atype, const double *cell, const int nghost, const DP_Nlist *nlist, double **tensor, int *size)#

Evaluate the tensor by using a DP with the neighbor list. (double version)

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.

  • tensor – [out] Output tensor.

  • size – [out] Output size of the tensor.