Matrix_Orbs22.h

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//=======================
// AUTHOR : Peize Lin
// DATE :   2023-02-23
//=======================
 
#ifndef MATRIX_ORB22_H
#define MATRIX_ORB22_H
 
#include "source_base/element_basis_index.h"
#include "source_base/vector3.h"
#include "source_basis/module_ao/ORB_gaunt_table.h"
#include "source_basis/module_ao/ORB_read.h"
#include "source_lcao/center2_orb-orb22.h"
#include "source_cell/unitcell.h"
 
#include <RI/global/Tensor.h>
#include <map>
#include <set>
#include <vector>
 
class Matrix_Orbs22
{
  public:
    void init(
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& orb_A1,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& orb_A2,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& orb_B1,
        const std::vector<std::vector<std::vector<Numerical_Orbital_Lm>>>& orb_B2,
        const UnitCell& ucell,
        const LCAO_Orbitals& orb,
        const double kmesh_times);  // extend Kcut, keep dK
 
    void init_radial_table();
    void init_radial_table(const std::map<size_t, std::map<size_t, std::set<double>>>& Rs); // unit: ucell.lat0
 
    enum class Matrix_Order
    {
        A1A2B1B2,
        A1A2B2B1,
        A1B1A2B2,
        A1B1B2A2,
        A1B2A2B1,
        A1B2B1A2,
        A2A1B1B2,
        A2A1B2B1,
        A2B1A1B2,
        A2B1B2A1,
        A2B2A1B1,
        A2B2B1A1,
        B1A1A2B2,
        B1A1B2A2,
        B1A2A1B2,
        B1A2B2A1,
        B1B2A1A2,
        B1B2A2A1,
        B2A1A2B1,
        B2A1B1A2,
        B2A2A1B1,
        B2A2B1A1,
        B2B1A1A2,
        B2B1A2A1
    };
 
    template <typename Tdata>
    RI::Tensor<Tdata> cal_overlap_matrix(const size_t TA,
                                         const size_t TB,
                                         const ModuleBase::Vector3<double>& tauA, // unit: ucell.lat0
                                         const ModuleBase::Vector3<double>& tauB, // unit: ucell.lat0
                                         const ModuleBase::Element_Basis_Index::IndexLNM& index_A1,
                                         const ModuleBase::Element_Basis_Index::IndexLNM& index_A2,
                                         const ModuleBase::Element_Basis_Index::IndexLNM& index_B1,
                                         const ModuleBase::Element_Basis_Index::IndexLNM& index_B2,
                                         const Matrix_Order& matrix_order) const;
    template <typename Tdata>
    std::array<RI::Tensor<Tdata>, 3> cal_grad_overlap_matrix(
        const size_t TA,
        const size_t TB,
        const ModuleBase::Vector3<double>& tauA, // unit: ucell.lat0
        const ModuleBase::Vector3<double>& tauB, // unit: ucell.lat0
        const ModuleBase::Element_Basis_Index::IndexLNM& index_A1,
        const ModuleBase::Element_Basis_Index::IndexLNM& index_A2,
        const ModuleBase::Element_Basis_Index::IndexLNM& index_B1,
        const ModuleBase::Element_Basis_Index::IndexLNM& index_B2,
        const Matrix_Order& matrix_order) const;
 
    template <typename Tdata>
    std::map<size_t, std::map<size_t, std::map<size_t, std::map<size_t, RI::Tensor<Tdata>>>>> cal_overlap_matrix_all(
        const UnitCell &ucell,
        const ModuleBase::Element_Basis_Index::IndexLNM& index_A1,
        const ModuleBase::Element_Basis_Index::IndexLNM& index_A2,
        const ModuleBase::Element_Basis_Index::IndexLNM& index_B1,
        const ModuleBase::Element_Basis_Index::IndexLNM& index_B2) const;
    
    std::shared_ptr<ORB_gaunt_table> MGT;
 
  private:
    ModuleBase::Sph_Bessel_Recursive::D2* psb_ = nullptr;
    const double lcao_dr_ = 0.01;
    double* lat0 = nullptr;                                                                      // restore ucell.lat0
    std::map<
        size_t,                                                                                  // TA
        std::map<size_t,                                                                         // TB
                 std::map<int,                                                                   // LA1
                          std::map<size_t,                                                       // NA1
                                   std::map<int,                                                 // LA2
                                            std::map<size_t,                                     // NA2
                                                     std::map<int,                               // LB1
                                                              std::map<size_t,                   // NB1
                                                                       std::map<int,             // LB2
                                                                                std::map<size_t, // NB2
                                                                                         Center2_Orb::Orb22>>>>>>>>>>
        center2_orb22_s;
    // this->center2_orb22_s[TA][TB][LA1][NA1][LA2][NA2][LB1][NB1][LB2][NB2]
};
 
#include "Matrix_Orbs22.hpp"
 
#endif