md_base.h

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#ifndef MD_BASE_H
#define MD_BASE_H
 
#include "source_esolver/esolver.h"
#include "source_io/module_parameter/parameter.h"
 
class MD_base
{
  public:
    MD_base(const Parameter& param_in, UnitCell& unit_in);
    virtual ~MD_base();
 
    virtual void setup(ModuleESolver::ESolver* p_esolver, const std::string& global_readin_dir);
 
    virtual void first_half(std::ofstream& ofs);
 
    virtual void second_half();
 
    virtual void print_md(std::ofstream& ofs, const bool& cal_stress);
 
    virtual void write_restart(const std::string& global_out_dir);
 
  protected:
    virtual void restart(const std::string& global_readin_dir);
 
    virtual void update_pos();
 
    virtual void update_vel(const ModuleBase::Vector3<double>* force);
 
  public:
    bool stop;                          
    double t_current;                   
    int step_;                          
    int step_rst_;                      
    int frozen_freedom_;                
    double* allmass;                    
    ModuleBase::Vector3<double>* pos;   
    ModuleBase::Vector3<double>* vel;   
    ModuleBase::Vector3<int>* ionmbl;   
    ModuleBase::Vector3<double>* force; 
    ModuleBase::matrix virial;          
    ModuleBase::matrix stress;          
    double potential=0.0;               
    double kinetic;                     
 
  protected:
    const MD_para& mdp; 
    UnitCell& ucell;    
    double energy_=0.0; 
 
    bool cal_stress;  
    int my_rank;      
    double md_dt;     
    double md_tfirst; 
    double md_tlast;  
};
 
#endif // MD_BASE_H