nhchain.h

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#ifndef NOSE_HOOVER_H
#define NOSE_HOOVER_H
 
#include "md_base.h"
 
class Nose_Hoover : public MD_base
{
  public:
    Nose_Hoover(const Parameter& param_in, UnitCell& unit_in);
    ~Nose_Hoover();
 
  private:
    void setup(ModuleESolver::ESolver* p_esolver, const std::string& global_readin_dir);
    void first_half(std::ofstream& ofs);
    void second_half();
    void print_md(std::ofstream& ofs, const bool& cal_stress);
    void write_restart(const std::string& global_out_dir);
    void restart(const std::string& global_readin_dir);
 
    void particle_thermo();
 
    void baro_thermo();
 
    void update_baro();
 
    void vel_baro();
 
    void target_stress();
 
    void couple_stress();
 
    void update_volume(std::ofstream& ofs);
 
    const int nc_tchain = 1;  
    const int nc_pchain = 1;  
    const static int nys = 7; 
    double w[nys];            
 
    int tdof;           
    double t_target=0.0;
    double* mass_eta;   
    double* eta;        
    double* v_eta;      
    double* g_eta;      
 
    int npt_flag;                
    double mass_omega[6];        
    double v_omega[6];           
    double pstart[6];            
    double pstop[6];             
    double pfreq[6];             
    int pflag[6];                
    int pdim;                    
    double p_target[6];          
    double p_hydro = 0.0;        
    double p_current[6] = {0.0}; 
    double* mass_peta;           
    double* peta;                
    double* v_peta;              
    double* g_peta;              
    double mtk_term=0;           
    double md_tfreq;             
    double md_pfirst;            
    double md_plast;             
    double md_pfreq;             
};
 
#endif