Program Listing for File DeepPotTF.h

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

#include "DeepPot.h"
#include "common.h"
#include "commonTF.h"
#include "neighbor_list.h"

namespace deepmd {
class DeepPotTF : public DeepPotBase {
 public:
  DeepPotTF();
  ~DeepPotTF();
  DeepPotTF(const std::string& model,
            const int& gpu_rank = 0,
            const std::string& file_content = "");
  void init(const std::string& model,
            const int& gpu_rank = 0,
            const std::string& file_content = "");

 private:
  template <typename VALUETYPE, typename ENERGYVTYPE>
  void compute(ENERGYVTYPE& ener,
               std::vector<VALUETYPE>& force,
               std::vector<VALUETYPE>& virial,
               std::vector<VALUETYPE>& atom_energy,
               std::vector<VALUETYPE>& atom_virial,
               const std::vector<VALUETYPE>& coord,
               const std::vector<int>& atype,
               const std::vector<VALUETYPE>& box,
               const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
               const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
  template <typename VALUETYPE, typename ENERGYVTYPE>
  void compute(ENERGYVTYPE& ener,
               std::vector<VALUETYPE>& force,
               std::vector<VALUETYPE>& virial,
               std::vector<VALUETYPE>& atom_energy,
               std::vector<VALUETYPE>& atom_virial,
               const std::vector<VALUETYPE>& coord,
               const std::vector<int>& atype,
               const std::vector<VALUETYPE>& box,
               const int nghost,
               const InputNlist& lmp_list,
               const int& ago,
               const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
               const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
  template <typename VALUETYPE, typename ENERGYVTYPE>
  void compute_mixed_type(
      ENERGYVTYPE& ener,
      std::vector<VALUETYPE>& force,
      std::vector<VALUETYPE>& virial,
      const int& nframes,
      const std::vector<VALUETYPE>& coord,
      const std::vector<int>& atype,
      const std::vector<VALUETYPE>& box,
      const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
      const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());
  template <typename VALUETYPE, typename ENERGYVTYPE>
  void compute_mixed_type(
      ENERGYVTYPE& ener,
      std::vector<VALUETYPE>& force,
      std::vector<VALUETYPE>& virial,
      std::vector<VALUETYPE>& atom_energy,
      std::vector<VALUETYPE>& atom_virial,
      const int& nframes,
      const std::vector<VALUETYPE>& coord,
      const std::vector<int>& atype,
      const std::vector<VALUETYPE>& box,
      const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
      const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());

 public:
  double cutoff() const {
    assert(inited);
    return rcut;
  };
  int numb_types() const {
    assert(inited);
    return ntypes;
  };
  int numb_types_spin() const {
    assert(inited);
    return ntypes_spin;
  };
  int dim_fparam() const {
    assert(inited);
    return dfparam;
  };
  int dim_aparam() const {
    assert(inited);
    return daparam;
  };
  void get_type_map(std::string& type_map);

  bool is_aparam_nall() const {
    assert(inited);
    return aparam_nall;
  };

  // forward to template class
  void computew(std::vector<double>& ener,
                std::vector<double>& force,
                std::vector<double>& virial,
                std::vector<double>& atom_energy,
                std::vector<double>& atom_virial,
                const std::vector<double>& coord,
                const std::vector<int>& atype,
                const std::vector<double>& box,
                const std::vector<double>& fparam = std::vector<double>(),
                const std::vector<double>& aparam = std::vector<double>());
  void computew(std::vector<double>& ener,
                std::vector<float>& force,
                std::vector<float>& virial,
                std::vector<float>& atom_energy,
                std::vector<float>& atom_virial,
                const std::vector<float>& coord,
                const std::vector<int>& atype,
                const std::vector<float>& box,
                const std::vector<float>& fparam = std::vector<float>(),
                const std::vector<float>& aparam = std::vector<float>());
  void computew(std::vector<double>& ener,
                std::vector<double>& force,
                std::vector<double>& virial,
                std::vector<double>& atom_energy,
                std::vector<double>& atom_virial,
                const std::vector<double>& coord,
                const std::vector<int>& atype,
                const std::vector<double>& box,
                const int nghost,
                const InputNlist& inlist,
                const int& ago,
                const std::vector<double>& fparam = std::vector<double>(),
                const std::vector<double>& aparam = std::vector<double>());
  void computew(std::vector<double>& ener,
                std::vector<float>& force,
                std::vector<float>& virial,
                std::vector<float>& atom_energy,
                std::vector<float>& atom_virial,
                const std::vector<float>& coord,
                const std::vector<int>& atype,
                const std::vector<float>& box,
                const int nghost,
                const InputNlist& inlist,
                const int& ago,
                const std::vector<float>& fparam = std::vector<float>(),
                const std::vector<float>& aparam = std::vector<float>());
  void computew_mixed_type(
      std::vector<double>& ener,
      std::vector<double>& force,
      std::vector<double>& virial,
      std::vector<double>& atom_energy,
      std::vector<double>& atom_virial,
      const int& nframes,
      const std::vector<double>& coord,
      const std::vector<int>& atype,
      const std::vector<double>& box,
      const std::vector<double>& fparam = std::vector<double>(),
      const std::vector<double>& aparam = std::vector<double>());
  void computew_mixed_type(
      std::vector<double>& ener,
      std::vector<float>& force,
      std::vector<float>& virial,
      std::vector<float>& atom_energy,
      std::vector<float>& atom_virial,
      const int& nframes,
      const std::vector<float>& coord,
      const std::vector<int>& atype,
      const std::vector<float>& box,
      const std::vector<float>& fparam = std::vector<float>(),
      const std::vector<float>& aparam = std::vector<float>());

 private:
  tensorflow::Session* session;
  int num_intra_nthreads, num_inter_nthreads;
  tensorflow::GraphDef* graph_def;
  bool inited;
  template <class VT>
  VT get_scalar(const std::string& name) const;
  double rcut;
  int dtype;
  double cell_size;
  std::string model_type;
  std::string model_version;
  int ntypes;
  int ntypes_spin;
  int dfparam;
  int daparam;
  bool aparam_nall;
  template <typename VALUETYPE>
  void validate_fparam_aparam(const int& nframes,
                              const int& nloc,
                              const std::vector<VALUETYPE>& fparam,
                              const std::vector<VALUETYPE>& aparam) const;
  template <typename VALUETYPE>
  void tile_fparam_aparam(std::vector<VALUETYPE>& out_param,
                          const int& nframes,
                          const int& dparam,
                          const std::vector<VALUETYPE>& param) const;
  // copy neighbor list info from host
  bool init_nbor;
  std::vector<int> sec_a;
  NeighborListData nlist_data;
  InputNlist nlist;
  AtomMap atommap;
};

}  // namespace deepmd