Function DP_DeepTensorComputeTensorf

Function Documentation

void DP_DeepTensorComputeTensorf(DP_DeepTensor *dt, const int natom, const float *coord, const int *atype, const float *cell, float **tensor, int *size)

Evaluate the tensor by using a DP. (float 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.

  • tensor – [out] Output tensor.

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