relax_driver.h

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#ifndef RELAX_DRIVER_H
#define RELAX_DRIVER_H
 
#include "source_cell/unitcell.h"
#include "source_esolver/esolver.h"
#include "source_esolver/esolver_ks.h"
#include "relax_sync.h"
#include "relax_nsync.h"
#include "bfgs.h"
#include "source_io/module_parameter/input_parameter.h"
 
class Relax_Driver
{
 
  public:
    Relax_Driver(){};
    ~Relax_Driver(){};
 
    void relax_driver(ModuleESolver::ESolver* p_esolver, 
            UnitCell& ucell, 
            const Input_para& inp);
 
  private:
    // mohan add 2021-01-28
    // mohan moved this variable from electrons.h to relax_driver.h
    int istep = 0;
    double etot = 0;
 
    // new relaxation method
    Relax rl;
 
    // old relaxation method
    Relax_old rl_old;
 
    BFGS bfgs_trad;
 
 
};
 
#endif