velocity_op.h

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#ifndef TD_VELOCITY_OP_H
#define TD_VELOCITY_OP_H
#include <unordered_map>
#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_hcontainer/hcontainer.h"
#include "source_basis/module_nao/two_center_integrator.h"
#include "source_base/vector3.h"
#include "source_io/cal_r_overlap_R.h"
 
//design to calculate velocity operator
template <typename TR>
class Velocity_op
{
  public:
    Velocity_op(const UnitCell* ucell_in,
               const Grid_Driver* GridD_in,
               const Parallel_Orbitals* paraV,
               const LCAO_Orbitals& orb,
               const TwoCenterIntegrator* intor);
    ~Velocity_op();
 
    hamilt::HContainer<std::complex<double>>* get_current_term_pointer(const int& i)const 
    {
        return this->current_term[i];
    }
    void calculate_vcomm_r();
    void calculate_grad_term();
 
  private:
    const UnitCell* ucell = nullptr;
 
    const Parallel_Orbitals* paraV = nullptr;
 
    const LCAO_Orbitals& orb_;
 
    std::vector<hamilt::HContainer<std::complex<double>>*> current_term = {nullptr, nullptr, nullptr};
    
    const TwoCenterIntegrator* intor_ = nullptr;
    const TwoCenterIntegrator* intorbeta_ = nullptr;
 
    void initialize_vcomm_r(const Grid_Driver* GridD_in, const Parallel_Orbitals* paraV);
    void initialize_grad_term(const Grid_Driver* GridD_in, const Parallel_Orbitals* paraV);
 
    void cal_vcomm_r_IJR(const int& iat1,
                         const int& iat2,
                         const int& T0,
                         const Parallel_Orbitals* paraV,
                         const std::vector<std::unordered_map<int, std::vector<double>>>& nlm1_all,
                         const std::vector<std::unordered_map<int, std::vector<double>>>& nlm2_all,
                         std::complex<double>** current_mat_p);
    void cal_grad_IJR(const int& iat1,
                      const int& iat2,
                      const Parallel_Orbitals* paraV,
                      const ModuleBase::Vector3<double>& dtau,
                      std::complex<double>** current_mat_p);
 
    std::vector<AdjacentAtomInfo> adjs_vcommr;
    std::vector<AdjacentAtomInfo> adjs_grad;
 
    ModuleBase::Vector3<double> cart_At;
    static cal_r_overlap_R r_calculator;
    static bool init_done;
};
 
 
#endif // TD_CURRENT_H