td_info.h

Go to the documentation of this file.

#ifndef TD_INFO_H
#define TD_INFO_H
#include "source_lcao/module_ri/abfs-vector3_order.h"
#include "source_base/timer.h"
#include "source_lcao/module_hcontainer/hcontainer.h"
#include "source_io/module_hs/cal_r_overlap_R.h"
 
#include <map>
// Class to store TDDFT infos, mainly for periodic system.
class TD_info
{
  public:
    TD_info(const UnitCell* ucell_in,const Parallel_Orbitals& pv, const LCAO_Orbitals& orb);
    ~TD_info();
 
    static bool out_mat_R;
 
    static TD_info* td_vel_op;
 
    static bool out_vecpot;
 
    static int out_current;
 
    static bool out_current_k;
 
    static bool init_vecpot_file;
 
    static bool evolve_once;
 
    static int estep_shift;
 
    static ModuleBase::Vector3<double> cart_At;
 
    void cal_cart_At(const ModuleBase::Vector3<double>& At);
 
    void out_restart_info(const int nstep, 
                          const ModuleBase::Vector3<double>& At_current, 
                          const ModuleBase::Vector3<double>& At_laststep);
 
    // allocate memory for current term.
    void initialize_current_term(const hamilt::HContainer<std::complex<double>>* HR, const Parallel_Orbitals* paraV);
 
    hamilt::HContainer<std::complex<double>>* get_current_term_pointer(const int& i) const
    {
        return this->current_term[i];
    }
    // set velocity HR.
    void set_velocity_HR(hamilt::HContainer<std::complex<double>>* HR)
    {
        this->velocity_HR = HR;
    }
    hamilt::HContainer<std::complex<double>>* get_velocity_HR_pointer() const
    {
        return this->velocity_HR;
    }
 
    int get_istep()
    {
      return istep;
    }
 
    const UnitCell* get_ucell()
    {
        return this->ucell;
    }
 
    // For TDDFT velocity gauge, to fix the output of HR
    std::map<Abfs::Vector3_Order<int>, std::map<size_t, std::map<size_t, std::complex<double>>>> HR_sparse_td_vel[2];
 
    //r_calculator
    cal_r_overlap_R r_calculator;
 
  private:
    const UnitCell* ucell = nullptr;
 
    void read_cart_At();
 
    void output_cart_At(const std::string& out_dir);
 
    static int istep;
 
    static int max_istep;
 
    static std::vector<ModuleBase::Vector3<double>> At_from_file;
 
    void destroy_HS_R_td_sparse();
 
    std::vector<hamilt::HContainer<std::complex<double>>*> current_term = {nullptr, nullptr, nullptr};
 
    hamilt::HContainer<std::complex<double>>* velocity_HR = nullptr;
};
 
#endif