esolver_sdft_pw.h

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#ifndef ESOLVER_SDFT_PW_H
#define ESOLVER_SDFT_PW_H
 
#include "esolver_ks_pw.h"
#include "source_pw/module_stodft/hamilt_sdft_pw.h"
#include "source_pw/module_stodft/sto_che.h"
#include "source_pw/module_stodft/sto_iter.h"
#include "source_pw/module_stodft/sto_wf.h"
 
namespace ModuleESolver
{
 
template <typename T, typename Device = base_device::DEVICE_CPU>
class ESolver_SDFT_PW : public ESolver_KS_PW<T, Device>
{
  private:
    using Real = typename GetTypeReal<T>::type;
  public:
    ESolver_SDFT_PW();
    ~ESolver_SDFT_PW();
 
    void before_all_runners(UnitCell& ucell, const Input_para& inp) override;
 
    double cal_energy() override;
 
    void cal_force(UnitCell& ucell, ModuleBase::matrix& force) override;
 
    void cal_stress(UnitCell& ucell, ModuleBase::matrix& stress) override;
 
  public:
    Stochastic_WF<T, Device> stowf;
    StoChe<Real, Device> stoche;
    hamilt::HamiltSdftPW<T, Device>* p_hamilt_sto = nullptr;
 
  protected:
    virtual void before_scf(UnitCell& ucell, const int istep) override;
 
    virtual void hamilt2rho_single(UnitCell& ucell, const int istep, const int iter, const double ethr) override;
 
    virtual void iter_finish(UnitCell& ucell, const int istep, int& iter, bool& conv_esolver) override;
 
    virtual void after_scf(UnitCell& ucell, const int istep, const bool conv_esolver) override;
 
    virtual void after_all_runners(UnitCell& ucell) override;
 
  private:
    int nche_sto;   
    int method_sto; 
};
 
} // namespace ModuleESolver
#endif