Program Listing for File fmt_nlist.h

↰ Return to documentation for file (source/lib/include/fmt_nlist.h)

// SPDX-License-Identifier: LGPL-3.0-or-later
#pragma once

#include <vector>

#include "device.h"
#include "neighbor_list.h"

namespace deepmd {

template <typename FPTYPE>
void format_nlist_cpu(int* nlist,
                      const InputNlist& in_nlist,
                      const FPTYPE* coord,
                      const int* type,
                      const int nloc,
                      const int nall,
                      const float rcut,
                      const std::vector<int> sec);

#if GOOGLE_CUDA || TENSORFLOW_USE_ROCM
template <typename FPTYPE>
void format_nbor_list_gpu(int* nlist,
                          const FPTYPE* coord,
                          const int* type,
                          const deepmd::InputNlist& gpu_inlist,
                          int* array_int,
                          uint_64* array_longlong,
                          const int max_nbor_size,
                          const int nloc,
                          const int nall,
                          const float rcut,
                          const std::vector<int> sec);

template <typename FPTYPE>
void test_encoding_decoding_nbor_info_gpu(uint_64* key,
                                          int* out_type,
                                          int* out_index,
                                          const int* in_type,
                                          const FPTYPE* in_dist,
                                          const int* in_index,
                                          const int size_of_array);
#endif  // GOOGLE_CUDA || TENSORFLOW_USE_ROCM

}  // namespace deepmd

// legacy code

#include "SimulationRegion.h"

// return:  -1  OK
//      > 0 the type of unsuccessful neighbor list
int format_nlist_i_fill_a(std::vector<int>& fmt_nei_idx_a,
                          std::vector<int>& fmt_nei_idx_r,
                          const std::vector<double>& posi,
                          const int& ntypes,
                          const std::vector<int>& type,
                          const SimulationRegion<double>& region,
                          const bool& b_pbc,
                          const int& i_idx,
                          const std::vector<int>& nei_idx_a,
                          const std::vector<int>& nei_idx_r,
                          const double& rcut,
                          const std::vector<int>& sec_a,
                          const std::vector<int>& sec_r);

template <typename FPTYPE>
int format_nlist_i_cpu(std::vector<int>& fmt_nei_idx_a,
                       const std::vector<FPTYPE>& posi,
                       const std::vector<int>& type,
                       const int& i_idx,
                       const std::vector<int>& nei_idx_a,
                       const float& rcut,
                       const std::vector<int>& sec_a);