cal_r_overlap_R.h

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#ifndef CAL_R_OVERLAP_R_H
#define CAL_R_OVERLAP_R_H
 
#include "source_lcao/module_ri/abfs-vector3_order.h"
#include "source_base/sph_bessel_recursive.h"
#include "source_base/vector3.h"
#include "source_base/ylm.h"
#include "source_basis/module_ao/ORB_atomic_lm.h"
#include "source_basis/module_ao/ORB_gaunt_table.h"
#include "source_basis/module_ao/ORB_read.h"
#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/center2_orb-orb11.h"
#include "source_lcao/center2_orb-orb21.h"
#include "source_lcao/center2_orb.h"
 
#include <map>
#include <set>
#include <vector>
 
// output r_R matrix, added by Jingan
class cal_r_overlap_R
{
 
  public:
    cal_r_overlap_R();
    ~cal_r_overlap_R();
 
    double kmesh_times = 4;
    double sparse_threshold = 1e-10;
    bool binary = false;
 
    void init(const UnitCell& ucell,const Parallel_Orbitals& pv, const LCAO_Orbitals& orb);
    void init_nonlocal(const UnitCell& ucell,const Parallel_Orbitals& pv, const LCAO_Orbitals& orb);
    ModuleBase::Vector3<double> get_psi_r_psi(
      const ModuleBase::Vector3<double>& R1,
      const int& T1,
      const int& L1,
      const int& m1,
      const int& N1,
      const ModuleBase::Vector3<double>& R2,
      const int& T2,
      const int& L2,
      const int& m2,
      const int& N2
    );
    void get_psi_r_beta(
      const UnitCell& ucell,
      std::vector<std::vector<double>>& nlm,
      const ModuleBase::Vector3<double>& R1,
      const int& T1,
      const int& L1,
      const int& m1,
      const int& N1,
      const ModuleBase::Vector3<double>& R2,
      const int& T2
    );
    void out_rR(const UnitCell& ucell, const Grid_Driver& gd, const int& istep);
    void out_rR_other(const UnitCell& ucell, const int& istep, const std::set<Abfs::Vector3_Order<int>>& output_R_coor);
 
  private:
    void initialize_orb_table(const UnitCell& ucell, const LCAO_Orbitals& orb);
    void construct_orbs_and_orb_r(const UnitCell& ucell,const LCAO_Orbitals& orb);
    void construct_orbs_and_nonlocal_and_orb_r(const UnitCell& ucell,const LCAO_Orbitals& orb);
 
    std::vector<int> iw2ia;
    std::vector<int> iw2iL;
    std::vector<int> iw2im;
    std::vector<int> iw2iN;
    std::vector<int> iw2it;
 
    ModuleBase::Sph_Bessel_Recursive::D2* psb_ = nullptr;
    ORB_gaunt_table MGT;
 
    Numerical_Orbital_Lm orb_r;
    std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>> orbs;
    std::vector<std::vector<Numerical_Orbital_Lm>> orbs_nonlocal;
 
    std::map<
        size_t,
        std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb11>>>>>>
        center2_orb11;
 
    std::map<
        size_t,
        std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb21>>>>>>
        center2_orb21_r;
 
    std::map<
        size_t,
        std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb11>>>>>
        center2_orb11_nonlocal;
 
    std::map<
        size_t,
        std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, Center2_Orb::Orb21>>>>>
        center2_orb21_r_nonlocal;
 
    const Parallel_Orbitals* ParaV = nullptr;
};
#endif