Function DP_DeepTensorComputeTensorNListf

Function Documentation

void DP_DeepTensorComputeTensorNListf(DP_DeepTensor *dt, const int natom, const float *coord, const int *atype, const float *cell, const int nghost, const DP_Nlist *nlist, float **tensor, int *size)

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

  • 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.