fR_overlap.h

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#ifndef FR_OVERLAP_H
#define FR_OVERLAP_H
#ifdef __LCAO
#include <complex>
#include <functional>
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "source_base/math_lebedev_laikov.h"
 
 
template <typename T>
class FR_overlap
{
public:
    using fr_ptr = std::function<T(ModuleBase::Vector3<double>)>;
 
    FR_overlap();
 
    void set_parameters(fr_ptr fr_in,
                        const UnitCell* ucell_in,
                        const LCAO_Orbitals* ptr_orb,
                        const Grid_Driver* GridD_in,
                        const Parallel_Orbitals* paraV,
                        int radial_grid_num = 140,
                        int degree = 110);
 
    FR_overlap(const FR_overlap<T>& FR_in);
 
    FR_overlap(FR_overlap<T>&& FR_in);
 
    ~FR_overlap();
 
    void calculate_FR();
 
    hamilt::HContainer<T>* get_FR_pointer() const
    {
        return this->FR_container;
    }
 
protected:
  void initialize_FR(const Grid_Driver* GridD, const Parallel_Orbitals* paraV);
 
  void cal_FR_IJR(const int& iat1,
                  const int& iat2,
                  const Parallel_Orbitals* paraV,
                  const ModuleBase::Vector3<double>& dtau,
                  T* data_pointer);
 
  std::map<std::pair<int, int>, double> psi_inter(const int& T1,
                                                  const std::set<std::pair<int, int>>& LN_pair1,
                                                  const double& r_norm);
 
  double Polynomial_Interpolation(const double* psi_r, const int& mesh_r, const double& dr, const double& x);
 
  fr_ptr fr = nullptr;
  const UnitCell* ucell = nullptr;
  const LCAO_Orbitals* ptr_orb_ = nullptr;
  int radial_grid_num = 140;
  ModuleBase::Lebedev_laikov_grid* Leb_grid = nullptr;
  hamilt::HContainer<T>* FR_container = nullptr;
};
#endif
#endif