Program Listing for File env_mat.h

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

#include <vector>

namespace deepmd {

template <typename FPTYPE>
void env_mat_a_cpu(std::vector<FPTYPE>& descrpt_a,
                   std::vector<FPTYPE>& descrpt_a_deriv,
                   std::vector<FPTYPE>& rij_a,
                   const std::vector<FPTYPE>& posi,
                   const std::vector<int>& type,
                   const int& i_idx,
                   const std::vector<int>& fmt_nlist,
                   const std::vector<int>& sec,
                   const float& rmin,
                   const float& rmax);

template <typename FPTYPE>
void env_mat_r_cpu(std::vector<FPTYPE>& descrpt_a,
                   std::vector<FPTYPE>& descrpt_a_deriv,
                   std::vector<FPTYPE>& rij_a,
                   const std::vector<FPTYPE>& posi,
                   const std::vector<int>& type,
                   const int& i_idx,
                   const std::vector<int>& fmt_nlist_a,
                   const std::vector<int>& sec_a,
                   const float& rmin,
                   const float& rmax);

}  // namespace deepmd

// legacy code

#include "SimulationRegion.h"

void env_mat_a(std::vector<double>& descrpt_a,
               std::vector<double>& descrpt_a_deriv,
               std::vector<double>& rij_a,
               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>& fmt_nlist,
               const std::vector<int>& sec,
               const double& rmin,
               const double& rmax);

void env_mat_r(std::vector<double>& descrpt_r,
               std::vector<double>& descrpt_r_deriv,
               std::vector<double>& rij_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>& fmt_nlist,
               const std::vector<int>& sec,
               const double& rmin,
               const double& rmax);