verlet.h

Go to the documentation of this file.

#ifndef VERLET_H
#define VERLET_H
 
#include "md_base.h"
 
class Verlet : public MD_base
{
  public:
    Verlet(const Parameter& param_in, UnitCell& unit_in);
    ~Verlet();
 
  private:
    void setup(ModuleESolver::ESolver* p_esolver, const std::string& global_readin_dir);
    void first_half(std::ofstream& ofs);
    void second_half();
    void restart(const std::string& global_readin_dir);
    void print_md(std::ofstream& ofs, const bool& cal_stress);
    void write_restart(const std::string& global_out_dir);
 
    void apply_thermostat();
 
    void thermalize(const int& nraise, const double& current_temp, const double& target_temp);
};
 
#endif