td_nonlocal_lcao.h

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#ifndef TDNONLOCAL_H
#define TDNONLOCAL_H
#include "source_basis/module_ao/parallel_orbitals.h"
#include "source_cell/module_neighbor/sltk_grid_driver.h"
#include "source_cell/unitcell.h"
#include "source_lcao/module_operator_lcao/operator_lcao.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
 
#include <unordered_map>
 
namespace hamilt
{
 
#ifndef __TD_NONLOCALTEMPLATE
#define __TD_NONLOCALTEMPLATE
 
template <class T>
class TDNonlocal : public T
{
};
 
#endif
 
template <typename TK, typename TR>
class TDNonlocal<OperatorLCAO<TK, TR>> : public OperatorLCAO<TK, TR>
{
  public:
    TDNonlocal<OperatorLCAO<TK, TR>>(HS_Matrix_K<TK>* hsk_in,
                                     const std::vector<ModuleBase::Vector3<double>>& kvec_d_in,
                                     hamilt::HContainer<TR>* hR_in,
                                     const UnitCell* ucell_in,
                                     const LCAO_Orbitals& orb,
                                     const Grid_Driver* GridD_in);
    ~TDNonlocal<OperatorLCAO<TK, TR>>();
 
    virtual void contributeHR() override;
    virtual void contributeHk(int ik) override;
 
    virtual void set_HR_fixed(void*) override;
 
  private:
    const UnitCell* ucell = nullptr;
    const LCAO_Orbitals& orb_;
 
    HContainer<TR>* HR = nullptr;
    HContainer<std::complex<double>>* hR_tmp = nullptr;
    const Grid_Driver* Grid = nullptr;
 
    bool allocated = false;
 
    bool hR_tmp_done = false;
 
    void initialize_HR(const Grid_Driver* GridD_in);
 
    void initialize_HR_tmp(const Parallel_Orbitals* paraV);
    void update_td();
    void calculate_HR();
 
    void cal_HR_IJR(const int& iat1,
                    const int& iat2,
                    const int& T0,
                    const Parallel_Orbitals* paraV,
                    const std::vector<std::unordered_map<int, std::vector<std::complex<double>>>>& nlm1_all,
                    const std::vector<std::unordered_map<int, std::vector<std::complex<double>>>>& nlm2_all,
                    std::complex<double>* data_pointer,
                    std::complex<double>** data_pointer_c);
 
    std::vector<AdjacentAtomInfo> adjs_all;
    ModuleBase::Vector3<double> cart_At;
};
 
} // namespace hamilt
#endif