esolver_nep.h

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#ifndef ESOLVER_NEP_H
#define ESOLVER_NEP_H
 
#include "esolver.h"
#ifdef __NEP
#include "nep.h"
#endif
#include <vector>
#include <string>
 
namespace ModuleESolver
{
 
class ESolver_NEP : public ESolver
{
  public:
#ifdef __NEP
    ESolver_NEP(const std::string& pot_file): nep(pot_file)
  {
      classname = "ESolver_NEP";
      nep_file = pot_file;
  }
#else
    ESolver_NEP(const std::string& pot_file)
  {
      classname = "ESolver_NEP";
      nep_file = pot_file;
  }
#endif
 
    void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
  
    void runner(UnitCell& ucell, 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 __NEP
    NEP3 nep; 
#endif
 
    std::string nep_file;                
    std::vector<int> atype = {};         
    double nep_potential;                
    ModuleBase::matrix nep_force;        
    ModuleBase::matrix nep_virial;       
    std::vector<double> _e;              
    std::vector<double> _f;              
    std::vector<double> _v;              
};
 
} // namespace ModuleESolver
 
#endif