TB_Parameter.h

#ifndef QNANO_NEW_TB_PARAMETER_DEFINED_H
#define QNANO_NEW_TB_PARAMETER_DEFINED_H

#include <iostream>
#include <iomanip>
#include <fstream>
#include <string>
#include <cstdlib>
 
#include "structure/Lattice.h"

class TB_Parameter{
public:
  int element[2];

  double lattice_constant[3];
  Lattice lat;
  std::string latticefile;

  static const int TBPARAM_PARVEC_SIZE=(13*2+7+6*2+4+7*2+7+3*2);
  union {
    double parvec[TBPARAM_PARVEC_SIZE];
    struct{
    double E_s[2],E_p[2],E_pz[2],E_sstar[2],E_d[2],Delta_so[2];
    double T_sp[2], T_ssstar[2], T_psstar[2];
    double T_sd[2], T_pd_sigma[2],T_pd_pi[2], T_dsstar[2];

    double T_ss, T_sstarsstar;
    double T_pp_sigma,T_pp_pi;
    double T_dd_sigma,T_dd_pi,T_dd_delta;

    double C_sp[2], C_ssstar[2], C_psstar[2];
    double C_sd[2], C_pd[2], C_dsstar[2];
    double C_ss, C_pp;
    double C_sstarsstar, C_dd;
    
    double N_sp[2], N_ssstar[2],N_psstar[2];
    double N_sd[2], N_pd_sigma[2],N_pd_pi[2];
    double N_dsstar[2];

    double N_ss, N_sstarsstar;
    double N_pp_sigma,N_pp_pi;
    double N_dd_sigma,N_dd_pi,N_dd_delta;

    double E_strain_shift[2], Surface_shift[2];
    double C_diag[2];
    };
  };

  int type_from_element(const int el)const;

  void read(const std::string &res_dir, const std::string &filename);

  void print(const std::string &filename) const;

  void setNZero();
  void setCZero();

  bool check_symmetry()const;

  void initialize();

  TB_Parameter(){
    initialize();
  }
  TB_Parameter(const std::string &res_dir, const std::string &filename){
    initialize();
    read(res_dir, filename);
  }

//  static TB_Parameter get_analytic();

};

TB_Parameter get_effective_strained_param(TB_Parameter &param, double lengthratio);

#endif