exx_opt_orb.h

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#ifndef EXX_OPT_ORB_H
#define EXX_OPT_ORB_H
 
#include "../../source_hamilt/module_xc/exx_info.h"
#include "../../source_base/matrix.h"
#include "../../source_base/element_basis_index.h"
#include "source_cell/klist.h"
#include "source_basis/module_ao/ORB_read.h"
#include <RI/global/Tensor.h>
#include <vector>
#include <map>
#include <set>
 
class Exx_Opt_Orb
{
public:
    void generate_matrix(
        const Exx_Info::Exx_Info_Opt_ABFs &info,
        const K_Vectors &kv,
        const UnitCell &ucell,
        const LCAO_Orbitals &orb) const;
private:
    std::vector<std::vector<RI::Tensor<double>>> cal_I( 
        const std::map<size_t,std::map<size_t,std::map<size_t,std::map<size_t,RI::Tensor<double>>>>> &ms, 
        const size_t TA, const size_t IA, const size_t TB, const size_t IB ) const;
    RI::Tensor<double> cal_mul_22(
        const std::vector<RI::Tensor<double>> & m_left,
        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
        const std::vector<RI::Tensor<double>> & m_right ) const;
    RI::Tensor<double> cal_mul_21(
        const std::vector<RI::Tensor<double>> & m_left,
        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
        const std::vector<RI::Tensor<double>> & m_right ) const;
    RI::Tensor<double> cal_mul_12(
        const std::vector<RI::Tensor<double>> & m_left,
        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
        const std::vector<RI::Tensor<double>> & m_right ) const;
    RI::Tensor<double> cal_mul_11(
        const std::vector<RI::Tensor<double>> & m_left,
        const std::vector<std::vector<RI::Tensor<double>>> & m_middle,
        const std::vector<RI::Tensor<double>> & m_right ) const;
    void print_matrix(
        const Exx_Info::Exx_Info_Opt_ABFs &info,
        const UnitCell& ucell,
        const K_Vectors &kv,
        const int Lmax,
        const std::vector<std::size_t> &ecut_number,
        const std::string& file_name,
        const std::vector<RI::Tensor<double>> &matrix_Q, 
        const std::vector<std::vector<RI::Tensor<double>>> &matrix_S,
        const RI::Tensor<double> &matrix_V,
        const size_t TA, const size_t IA, const size_t TB, const size_t IB,
        const std::vector<double>& orb_cutoff,
        const ModuleBase::Element_Basis_Index::Range &range_jles, 
        const ModuleBase::Element_Basis_Index::IndexLNM &index_jles) const;
    std::map<size_t,std::map<size_t,std::set<double>>> get_radial_R(const UnitCell& ucell) const;
};
#endif