Function DP_DeepTensorComputeTensorNList
Defined in File c_api.h
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.