Program Listing for File DeviceFunctor.h

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

// SPDX-License-Identifier: LGPL-3.0-or-later
#pragma once
#include <stdio.h>

#include <climits>
#include <iostream>
#include <vector>

#include "device.h"

template <typename FPTYPE>
struct DescrptSeRGPUExecuteFunctor {
  void operator()(const FPTYPE* coord,
                  const int* type,
                  const int* ilist,
                  const int* jrange,
                  const int* jlist,
                  int* array_int,
                  unsigned long long* array_longlong,
                  const FPTYPE* avg,
                  const FPTYPE* std,
                  FPTYPE* descript,
                  FPTYPE* descript_deriv,
                  FPTYPE* rij,
                  int* nlist,
                  const int nloc,
                  const int nall,
                  const int nnei,
                  const int ndescrpt,
                  const float rcut_r,
                  const float rcut_r_smth,
                  const std::vector<int> sec_a,
                  const bool fill_nei_a,
                  const int MAGIC_NUMBER);
};

template <typename FPTYPE>
struct ProdForceSeAGPUExecuteFunctor {
  void operator()(FPTYPE* force,
                  const FPTYPE* net_derive,
                  const FPTYPE* in_deriv,
                  const int* nlist,
                  const int nloc,
                  const int nall,
                  const int nnei,
                  const int ndescrpt,
                  const int n_a_sel,
                  const int n_a_shift);
};

template <typename FPTYPE>
struct ProdForceSeRGPUExecuteFunctor {
  void operator()(FPTYPE* force,
                  const FPTYPE* net_derive,
                  const FPTYPE* in_deriv,
                  const int* nlist,
                  const int nloc,
                  const int nall,
                  const int nnei,
                  const int ndescrpt);
};

template <typename FPTYPE>
struct ProdVirialSeAGPUExecuteFunctor {
  void operator()(FPTYPE* virial,
                  FPTYPE* atom_virial,
                  const FPTYPE* net_deriv,
                  const FPTYPE* in_deriv,
                  const FPTYPE* rij,
                  const int* nlist,
                  const int nloc,
                  const int nall,
                  const int nnei,
                  const int ndescrpt,
                  const int n_a_sel,
                  const int n_a_shift);
};

template <typename FPTYPE>
struct ProdVirialSeRGPUExecuteFunctor {
  void operator()(FPTYPE* virial,
                  FPTYPE* atom_virial,
                  const FPTYPE* net_deriv,
                  const FPTYPE* in_deriv,
                  const FPTYPE* rij,
                  const int* nlist,
                  const int nloc,
                  const int nall,
                  const int nnei,
                  const int ndescrpt);
};

template <typename FPTYPE>
struct GeluGPUExecuteFunctor {
  void operator()(const FPTYPE* in, FPTYPE* out, const int size);
};

template <typename FPTYPE>
struct GeluGradGPUExecuteFunctor {
  void operator()(const FPTYPE* dy,
                  const FPTYPE* in,
                  FPTYPE* out,
                  const int size);
};

template <typename FPTYPE>
struct GeluGradGradGPUExecuteFunctor {
  void operator()(const FPTYPE* dy,
                  const FPTYPE* dy_,
                  const FPTYPE* in,
                  FPTYPE* out,
                  const int size);
};

template <typename FPTYPE>
struct TabulateFusionGPUExecuteFunctor {
  void operator()(const FPTYPE* table,
                  const FPTYPE* table_info,
                  const FPTYPE* in,
                  const FPTYPE* ff,
                  const int nloc,
                  const int nnei,
                  const int last_layer_size,
                  FPTYPE* out);
};

template <typename FPTYPE>
struct TabulateFusionGradGPUExecuteFunctor {
  void operator()(const FPTYPE* table,
                  const FPTYPE* table_info,
                  const FPTYPE* in,
                  const FPTYPE* ff,
                  const FPTYPE* dy,
                  const int nloc,
                  const int nnei,
                  const int last_layer_size,
                  FPTYPE* dy_dx,
                  FPTYPE* dy_df);
};

template <typename FPTYPE>
struct TabulateCheckerGPUExecuteFunctor {
  void operator()(const FPTYPE* table_info,
                  const FPTYPE* in,
                  int* out,
                  const int nloc,
                  const int nnei);
};