esolver.h

#ifndef ESOLVER_H
#define ESOLVER_H

#include "source_base/matrix.h"
#include "source_cell/base_cell.h"
#include "source_cell/unitcell.h"

struct Input_para;

namespace ModuleESolver
{
class ESolver
{
  public:
    ESolver()
    {
        classname = "ESolver";
    }

    virtual ~ESolver()
    {
        //****************************************************
        // do not add any codes in this deconstructor funcion
        //****************************************************
    }

    //! initialize the energy solver by using input parameters and cell modules
    virtual void before_all_runners(BaseCell& cell, const Input_para& inp) = 0;

    //! run energy solver
    virtual void runner(BaseCell& cell, const int istep) = 0;

    //! perform post processing calculations
    virtual void after_all_runners(BaseCell& cell) = 0;

    //! deal with exx and other calculation than scf/md/relax/cell-relax:
    //! such as nscf, get_wf and get_pchg
    virtual void others(BaseCell&, const int) {}

    //! calculate total energy of a given system
    virtual double cal_energy() = 0;

    //! calcualte forces for the atoms in the given cell
    virtual void cal_force(BaseCell& cell, ModuleBase::matrix& force) = 0;

    //! calcualte stress of given cell
    virtual void cal_stress(BaseCell& cell, ModuleBase::matrix& stress) = 0;

    bool conv_esolver = true; // whether esolver is converged

    std::string classname;

  protected:
    /// Bound in before_all_runners; members use inp_->xxx instead of PARAM.inp.xxx
    const Input_para* inp_ = nullptr;
};

} // namespace ModuleESolver

#endif