veff_lcao.h

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#ifndef VEFFLCAO_H
#define VEFFLCAO_H
#include "source_base/timer.h"
#include "source_estate/module_pot/potential_new.h"
#include "operator_lcao.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
#include <vector>
 
namespace hamilt
{
 
#ifndef __VEFFTEMPLATE
#define __VEFFTEMPLATE
 
template <class T>
class Veff : public T
{
};
 
#endif
 
template <typename TK, typename TR>
class Veff<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
{
  public:
    Veff<OperatorLCAO<TK, TR>>(HS_Matrix_K<TK>* hsk_in,
                               const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
                               elecstate::Potential* pot_in,
                               hamilt::HContainer<TR>* hR_in,
                               const UnitCell* ucell_in,
                               const std::vector<double>& orb_cutoff,
                               const Grid_Driver* GridD_in,
                               const int& nspin)
        : orb_cutoff_(orb_cutoff), pot(pot_in), ucell(ucell_in),
          gd(GridD_in), OperatorLCAO<TK, TR>(hsk_in, kvec_d_in, hR_in)
    {
        this->cal_type = calculation_type::lcao_gint;
 
        this->initialize_HR(ucell_in, GridD_in);
    }
 
    ~Veff<OperatorLCAO<TK, TR>>(){};
 
    virtual void contributeHR() override;
  
  const UnitCell* ucell;
  const Grid_Driver* gd;
 
private:
 
  std::vector<double> orb_cutoff_;
 
  // Charge calculating method in LCAO base and contained grid base calculation: DM_R, DM, pvpR_reduced
 
  elecstate::Potential* pot = nullptr;
 
  int nspin = 1;
 
  void initialize_HR(const UnitCell* ucell_in, const Grid_Driver* GridD_in);
};
 
} // namespace hamilt
#endif