Template Function deepmd::prod_force_a_cpu(FPTYPE *, const FPTYPE *, const FPTYPE *, const int *, const int, const int, const int, const int)

Function Documentation

template<typename FPTYPE>
void deepmd::prod_force_a_cpu(FPTYPE *force, const FPTYPE *net_deriv, const FPTYPE *in_deriv, const int *nlist, const int nloc, const int nall, const int nnei, const int nframes)

Produce force from net_deriv and in_deriv.

Template Parameters

FPTYPE – float or double

Parameters

  • force – [out] Atomic forces.

  • net_deriv – [in] Net derivative.

  • in_deriv – [in] Environmental derivative.

  • nlist – [in] Neighbor list.

  • nloc – [in] The number of local atoms.

  • nall – [in] The number of all atoms, including ghost atoms.

  • nnei – [in] The number of neighbors.

  • nframes – [in] The number of frames.