hamilt_lcao.h

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#ifndef HAMILT_LCAO_H 
#define HAMILT_LCAO_H 
 
#include "source_basis/module_nao/two_center_bundle.h"
#include "source_cell/klist.h"
#include "source_estate/module_dm/density_matrix.h"
#include "source_estate/module_pot/potential_new.h"
#include "source_hamilt/hamilt.h"
#include "source_lcao/hs_matrix_k.hpp"
#include "source_lcao/module_hcontainer/hcontainer.h"
 
#include <memory>
#include <vector>
 
#include "source_lcao/setup_deepks.h" // mohan add 20251008
 
#ifdef __EXX
#include "source_lcao/module_ri/Exx_LRI.h"
#endif
 
#include "source_lcao/setup_exx.h" // for exx, mohan add 20251022
#include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-05
 
namespace hamilt
{
 
// template first for type of k space H matrix elements
// template second for type of temporary matrix, 
// gamma_only fix-gamma-matrix + S-gamma, 
// multi-k fix-Real + S-Real
template <typename TK, typename TR>
class HamiltLCAO : public Hamilt<TK>
{
  public:
 
 
    using TAC = std::pair<int, std::array<int, 3>>;
 
 
    HamiltLCAO(const UnitCell& ucell,
               const Grid_Driver& grid_d,
               const Parallel_Orbitals* paraV,
               elecstate::Potential* pot_in,
               const K_Vectors& kv_in,
               const TwoCenterBundle& two_center_bundle,
               const LCAO_Orbitals& orb,
               elecstate::DensityMatrix<TK, double>* DM_in,
               Plus_U* p_dftu, // mohan add 2025-11-05
               Setup_DeePKS<TK> &deepks,
               const int istep, 
               Exx_NAO<TK> &exx_nao);
 
    HamiltLCAO(const UnitCell& ucell,
               const Grid_Driver& grid_d,
               const Parallel_Orbitals* paraV,
               const K_Vectors& kv_in,
               const TwoCenterIntegrator& intor_overlap_orb,
               const std::vector<double>& orb_cutoff);
 
    ~HamiltLCAO()
    {
        if (this->ops != nullptr)
        {
            delete this->ops;
        }
        delete this->hR;
        delete this->sR;
        delete this->hsk;
    }
 
    Operator<TK>*& getOperator();
 
    TK* getHk() const
    {
        return this->hsk->get_hk();
    }
 
    TK* getSk() const
    {
        return this->hsk->get_sk();
    }
 
    int get_size_hsk() const
    {
        return this->hsk->get_size();
    }
 
    HContainer<TR>*& getHR()
    {
        return this->hR;
    }
    const HContainer<TR>* getHR() const
    {
        return this->hR;
    }
 
    HContainer<TR>*& getSR()
    {
        return this->sR;
    }
    const HContainer<TR>* getSR() const
    {
        return this->sR;
    }
 
#ifdef __MLALGO
    HContainer<TR>*& get_V_delta_R()
    {
        return this->V_delta_R;
    }
#endif
 
    std::vector<TR>& getHRS2() { return this->hRS2; }
 
    std::vector<HContainer<TR>*> getHR_vector();
 
    void refresh(bool yes) override;
 
    // for target K point, update consequence of hPsi() and matrix()
    virtual void updateHk(const int ik) override;
 
    void updateSk(const int ik, const int hk_type = 0);
 
    // core function: return H(k) and S(k) matrixs for direct solving eigenvalues.
    // not used in PW base
    void matrix(MatrixBlock<TK>& hk_in, MatrixBlock<TK>& sk_in) override;
 
  private:
 
    const K_Vectors* kv = nullptr;
 
    HContainer<TR>* hR = nullptr;
 
    HContainer<TR>* sR = nullptr;
 
#ifdef __MLALGO
    HContainer<TR>* V_delta_R = nullptr;
#endif
 
    HS_Matrix_K<TK>* hsk = nullptr;
 
    // special case for NSPIN=2 , data of HR should be separated into two parts
    // save them in this->hRS2;
    std::vector<TR> hRS2;
 
    std::unique_ptr<HContainer<TR>> hr_spin_up_;
    std::unique_ptr<HContainer<TR>> hr_spin_dn_;
 
    int refresh_times = 1;
 
    int current_spin = 0;
 
    const int istep = 0;
};
 
} // namespace hamilt
 
#endif