unk_overlap_lcao.h

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#ifndef UNKOVERLAP_LCAO
#define UNKOVERLAP_LCAO
 
#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/klist.h"
#include "source_lcao/center2_orb-orb11.h"
#include "source_psi/psi.h"
#include "source_lcao/center2_orb-orb21.h"
#include "source_lcao/center2_orb.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
 
#include <map>
#include <set>
#include <vector>
 
class unkOverlap_lcao
{
  public:
    ModuleBase::Sph_Bessel_Recursive::D2* psb_ = nullptr;
    ORB_gaunt_table MGT;
    Numerical_Orbital_Lm orb_r; // New r vector, exists in atomic orbital form, expanded in solid spherical function
 
    std::vector<std::vector<std::vector<ModuleBase::Vector3<double>>>> orb1_orb2_R;
    std::vector<std::vector<std::vector<double>>> psi_psi;
    std::vector<std::vector<std::vector<ModuleBase::Vector3<double>>>> psi_r_psi;
    bool allocate_flag;                      // translate: Used to initialize the array
    int** cal_tag=nullptr;                           // Used for parallel scheme
 
    int kpoints_number=0;
 
    std::vector<double> rcut_orb_; // real space cutoffs of LCAO orbitals' radial functions
 
    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;
 
    unkOverlap_lcao();
    ~unkOverlap_lcao();
 
    void init(const UnitCell& ucell, const int nkstot, const LCAO_Orbitals& orb);
    int iw2it(const UnitCell& ucell, int iw);
    int iw2ia(const UnitCell& ucell, int iw);
    int iw2iL(const UnitCell& ucell, int iw);
    int iw2iN(const UnitCell& ucell, int iw);
    int iw2im(const UnitCell& ucell, int iw);
    void cal_R_number(const UnitCell& ucell, const Grid_Driver& gd);
    void cal_orb_overlap(const UnitCell& ucell);
    void prepare_midmatrix_pblas(const UnitCell& ucell,
                                 const int ik_L,
                                 const int ik_R,
                                 const ModuleBase::Vector3<double> dk,
                                 std::complex<double>*& midmatrix,
                                 const Parallel_Orbitals& pv,
                                 const K_Vectors& kv);
    std::complex<double> det_berryphase(const UnitCell& ucell,
                                        const int ik_L,
                                        const int ik_R,
                                        const ModuleBase::Vector3<double> dk,
                                        const int occ_bands,
                                        const Parallel_Orbitals& para_orb,
                                        const psi::Psi<std::complex<double>>* psi_in,
                                        const K_Vectors& kv);
};
 
#endif