Function DP_DeepTensorComputeTensor

Function Documentation

void DP_DeepTensorComputeTensor(DP_DeepTensor *dt, const int natom, const double *coord, const int *atype, const double *cell, double **tensor, int *size)

Evaluate the tensor by using a DP. (double 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.

  • tensor[out] Output tensor.