esolver_dp.h

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#ifndef ESOLVER_DP_H
#define ESOLVER_DP_H
 
#include "esolver.h"
#ifdef __DPMD
#ifdef __DPMDC
#include "deepmd/deepmd.hpp"
#else
#include "deepmd/DeepPot.h"
#endif
#endif
 
namespace ModuleESolver
{
 
class ESolver_DP : public ESolver
{
  public:
#ifdef __DPMD
    ESolver_DP(const std::string& pot_file) : dp(pot_file)
    {
        classname = "ESolver_DP";
        dp_file = pot_file;
    }
#else
    ESolver_DP(const std::string& pot_file)
    {
        classname = "ESolver_DP";
        dp_file = pot_file;
    }
#endif
 
    void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
 
    void runner(UnitCell& cell, const int istep) override;
 
    double cal_energy() override;
 
    void cal_force(UnitCell& ucell, ModuleBase::matrix& force) override;
 
    void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) override;
 
    void after_all_runners(UnitCell& ucell) override;
 
  private:
    void type_map(const UnitCell& ucell);
 
#ifdef __DPMD
#ifdef __DPMDC
    deepmd::hpp::DeepPot dp; 
#else
    deepmd::DeepPot dp; 
#endif
#endif
 
    std::string dp_file;             
    std::vector<int> atype = {};     
    std::vector<double> fparam = {}; 
    std::vector<double> aparam = {}; 
    double rescaling = 1.0;          
    double dp_potential = 0.0;       
    ModuleBase::matrix dp_force;     
    ModuleBase::matrix dp_virial;    
};
 
} // namespace ModuleESolver
 
#endif