center2_orb-orb22.h

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//=========================================================
// AUTHOR : Peize Lin
// DATE : 2016-01-24
//=========================================================
 
#ifndef CENTER2_ORB_ORB22_H
#define CENTER2_ORB_ORB22_H
 
#include "center2_orb-orb21.h"
#include "center2_orb.h"
#include "source_base/vector3.h"
#include "source_basis/module_ao/ORB_atomic_lm.h"
#include "source_basis/module_ao/ORB_gaunt_table.h"
 
#include <map>
#include <set>
#include <vector>
 
class Center2_Orb::Orb22
{
  public:
    Orb22(const Numerical_Orbital_Lm& nA1_in,
          const Numerical_Orbital_Lm& nA2_in,
          const Numerical_Orbital_Lm& nB1_in,
          const Numerical_Orbital_Lm& nB2_in,
          const ModuleBase::Sph_Bessel_Recursive::D2* psb,
          const ORB_gaunt_table& MGT_in);
 
    void init_radial_table();
    void init_radial_table(const std::set<size_t>& radials); // unit: Bohr/MOT.dr
 
    double cal_overlap(const ModuleBase::Vector3<double>& RA,
                       const ModuleBase::Vector3<double>& RB, // unit: Bohr
                       const int& mA1,
                       const int& mA2,
                       const int& mB1,
                       const int& mB2) const;
 
    ModuleBase::Vector3<double> cal_grad_overlap(const ModuleBase::Vector3<double>& RA,
                                                 const ModuleBase::Vector3<double>& RB, // unit: Bohr
                                                 const int& mA1,
                                                 const int& mA2,
                                                 const int& mB1,
                                                 const int& mB2) const;
 
  protected: // Peize Lin test 2016-10-07
    const Numerical_Orbital_Lm& nA1;
    const Numerical_Orbital_Lm& nA2;
    const Numerical_Orbital_Lm& nB1;
    const Numerical_Orbital_Lm& nB2;
 
    const ModuleBase::Sph_Bessel_Recursive::D2* psb_;
    const ORB_gaunt_table& MGT;
 
    std::map<int, Numerical_Orbital_Lm> nB;
    std::map<int, Center2_Orb::Orb21> orb21s;
};
 
// this->orb21s[L34].psi2_center2[L12].Table_r[L1234][ir]
 
#endif // CENTER2_ORB_ORB22_H