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

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

Produce force from net_deriv and in_deriv.

This function is used for multi-threading. Only part of atoms are computed in this thread. They will be computed in parallel.

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.

  • thread_nloc – [in] The number of local atoms to be computed in this thread.

  • thread_start_index – [in] The start index of local atoms to be computed in this thread. The index should be in [0, nloc).