Program Listing for File DeepPot.h

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#pragma once

#include "common.h"
#include "neighbor_list.h"

namespace deepmd {
class DeepPot {
 public:
  DeepPot();
  ~DeepPot();
  DeepPot(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 = "");
  void print_summary(const std::string& pre) const;

  template <typename VALUETYPE, typename ENERGYVTYPE>
  void compute(ENERGYVTYPE& ener,
               std::vector<VALUETYPE>& force,
               std::vector<VALUETYPE>& 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,
               const std::vector<VALUETYPE>& coord,
               const std::vector<int>& atype,
               const std::vector<VALUETYPE>& box,
               const int nghost,
               const InputNlist& inlist,
               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(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>());
  double cutoff() const {
    assert(inited);
    return rcut;
  };
  int numb_types() const {
    assert(inited);
    return ntypes;
  };
  int dim_fparam() const {
    assert(inited);
    return dfparam;
  };
  int dim_aparam() const {
    assert(inited);
    return daparam;
  };
  void get_type_map(std::string& type_map);

 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;
  // VALUETYPE get_rcut () const;
  // int get_ntypes () const;
  double rcut;
  int dtype;
  double cell_size;
  std::string model_type;
  std::string model_version;
  int ntypes;
  int dfparam;
  int daparam;
  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;
  template <typename VALUETYPE, typename ENERGYVTYPE>
  void compute_inner(
      ENERGYVTYPE& ener,
      std::vector<VALUETYPE>& force,
      std::vector<VALUETYPE>& virial,
      const std::vector<VALUETYPE>& coord,
      const std::vector<int>& atype,
      const std::vector<VALUETYPE>& box,
      const int nghost,
      const int& ago,
      const std::vector<VALUETYPE>& fparam = std::vector<VALUETYPE>(),
      const std::vector<VALUETYPE>& aparam = std::vector<VALUETYPE>());

  // copy neighbor list info from host
  bool init_nbor;
  std::vector<int> sec_a;
  NeighborListData nlist_data;
  InputNlist nlist;
  AtomMap atommap;

  // function used for neighbor list copy
  std::vector<int> get_sel_a() const;
};

class DeepPotModelDevi {
 public:
  DeepPotModelDevi();
  ~DeepPotModelDevi();
  DeepPotModelDevi(const std::vector<std::string>& models,
                   const int& gpu_rank = 0,
                   const std::vector<std::string>& file_contents =
                       std::vector<std::string>());
  void init(const std::vector<std::string>& models,
            const int& gpu_rank = 0,
            const std::vector<std::string>& file_contents =
                std::vector<std::string>());

  template <typename VALUETYPE>
  void compute(std::vector<ENERGYTYPE>& all_ener,
               std::vector<std::vector<VALUETYPE> >& all_force,
               std::vector<std::vector<VALUETYPE> >& all_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>
  void compute(std::vector<ENERGYTYPE>& all_ener,
               std::vector<std::vector<VALUETYPE> >& all_force,
               std::vector<std::vector<VALUETYPE> >& all_virial,
               std::vector<std::vector<VALUETYPE> >& all_atom_energy,
               std::vector<std::vector<VALUETYPE> >& all_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>());
  double cutoff() const {
    assert(inited);
    return rcut;
  };
  int numb_types() const {
    assert(inited);
    return ntypes;
  };
  int dim_fparam() const {
    assert(inited);
    return dfparam;
  };
  int dim_aparam() const {
    assert(inited);
    return daparam;
  };
  template <typename VALUETYPE>
  void compute_avg(VALUETYPE& dener, const std::vector<VALUETYPE>& all_energy);
  template <typename VALUETYPE>
  void compute_avg(std::vector<VALUETYPE>& avg,
                   const std::vector<std::vector<VALUETYPE> >& xx);
  template <typename VALUETYPE>
  void compute_std(std::vector<VALUETYPE>& std,
                   const std::vector<VALUETYPE>& avg,
                   const std::vector<std::vector<VALUETYPE> >& xx,
                   const int& stride);
  template <typename VALUETYPE>
  void compute_relative_std(std::vector<VALUETYPE>& std,
                            const std::vector<VALUETYPE>& avg,
                            const VALUETYPE eps,
                            const int& stride);
  template <typename VALUETYPE>
  void compute_std_e(std::vector<VALUETYPE>& std,
                     const std::vector<VALUETYPE>& avg,
                     const std::vector<std::vector<VALUETYPE> >& xx);
  template <typename VALUETYPE>
  void compute_std_f(std::vector<VALUETYPE>& std,
                     const std::vector<VALUETYPE>& avg,
                     const std::vector<std::vector<VALUETYPE> >& xx);
  template <typename VALUETYPE>
  void compute_relative_std_f(std::vector<VALUETYPE>& std,
                              const std::vector<VALUETYPE>& avg,
                              const VALUETYPE eps);

 private:
  unsigned numb_models;
  std::vector<tensorflow::Session*> sessions;
  int num_intra_nthreads, num_inter_nthreads;
  std::vector<tensorflow::GraphDef*> graph_defs;
  bool inited;
  template <class VT>
  VT get_scalar(const std::string name) const;
  // VALUETYPE get_rcut () const;
  // int get_ntypes () const;
  double rcut;
  double cell_size;
  int dtype;
  std::string model_type;
  std::string model_version;
  int ntypes;
  int dfparam;
  int daparam;
  template <typename VALUETYPE>
  void validate_fparam_aparam(const int& nloc,
                              const std::vector<VALUETYPE>& fparam,
                              const std::vector<VALUETYPE>& aparam) const;

  // copy neighbor list info from host
  bool init_nbor;
  std::vector<std::vector<int> > sec;
  deepmd::AtomMap atommap;
  NeighborListData nlist_data;
  InputNlist nlist;

  // function used for nborlist copy
  std::vector<std::vector<int> > get_sel() const;
};
}  // namespace deepmd