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;
public:
  void compute (ENERGYTYPE &            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>());
  void compute (ENERGYTYPE &            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>());
  void compute (ENERGYTYPE &            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>());
  void compute (ENERGYTYPE &            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>());
  VALUETYPE 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;
  VALUETYPE rcut;
  VALUETYPE cell_size;
  std::string model_type;
  std::string model_version;
  int ntypes;
  int dfparam;
  int daparam;
  void validate_fparam_aparam(const int & nloc,
                  const std::vector<VALUETYPE> &fparam,
                  const std::vector<VALUETYPE> &aparam)const ;
  void compute_inner (ENERGYTYPE &          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<VALUETYPE> 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>());
public:
  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>());
  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>());
  VALUETYPE 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;};
#ifndef HIGH_PREC
  void compute_avg (ENERGYTYPE &        dener,
            const std::vector<ENERGYTYPE > &    all_energy);
#endif
  void compute_avg (VALUETYPE &         dener,
            const std::vector<VALUETYPE > & all_energy);
  void compute_avg (std::vector<VALUETYPE> &        avg,
            const std::vector<std::vector<VALUETYPE> > &    xx);
  void compute_std (
      std::vector<VALUETYPE> & std,
      const std::vector<VALUETYPE> & avg,
      const std::vector<std::vector<VALUETYPE> >& xx,
      const int & stride);
  void compute_relative_std (
      std::vector<VALUETYPE> & std,
      const std::vector<VALUETYPE> & avg,
      const VALUETYPE eps,
      const int & stride);
  void compute_std_e (std::vector<VALUETYPE> &      std,
              const std::vector<VALUETYPE> &        avg,
              const std::vector<std::vector<VALUETYPE> >&   xx);
  void compute_std_f (std::vector<VALUETYPE> &      std,
              const std::vector<VALUETYPE> &        avg,
              const std::vector<std::vector<VALUETYPE> >& xx);
  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;
  VALUETYPE rcut;
  VALUETYPE cell_size;
  std::string model_type;
  std::string model_version;
  int ntypes;
  int dfparam;
  int daparam;
  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<VALUETYPE> atommap;
  NeighborListData nlist_data;
  InputNlist nlist;

  // function used for nborlist copy
  std::vector<std::vector<int> > get_sel() const;
  void cum_sum(const std::vector<std::vector<tensorflow::int32> > n_sel);
};
}