Function deepmd::dprc_pairwise_map_cpu

Function Documentation

void deepmd::dprc_pairwise_map_cpu(std::vector<int> &forward_qm_map, std::vector<int> &backward_qm_map, std::vector<int> &forward_qmmm_map, std::vector<int> &backward_qmmm_map, int &nloc_qm, int &nloc_qmmm, int &nall_qm, int &nall_qmmm, const std::vector<std::vector<int>> &fragments, const int nloc, const int nall)

DPRc pairwise map.

  • forward_qm_map[out] Forward map for QM atoms.

  • backward_qm_map[out] Backward map for QM atoms.

  • forward_qmmm_map[out] Forward map for QM/MM atoms.

  • backward_qmmm_map[out] Backward map for QM/MM atoms.

  • nloc_qm[out] The number of local QM atoms.

  • nloc_qmmm[out] The number of local QM/MM atoms.

  • nall_qm[out] The number of all QM atoms, including local and ghost atoms.

  • nall_qmmm[out] The number of all QM/MM atoms, including local and ghost atoms.

  • fragments[in] The indexes of atoms that each fragment contains. Assume that only the first fragment consists of QM atoms.

  • nloc[in] The number of local atoms.

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