TB_Model_spdsstar.h

#ifndef QNANO_TB_MODEL_SPDSSTAR_DEFINED_
#define QNANO_TB_MODEL_SPDSSTAR_DEFINED_

#include "structure/Atom_List.h"
#include "structure/Neighbor_List.h"
#include "tightbinding/TB_Model.h"
#include "tightbinding/TB_Parameter_List.h"
#include "tools/Compare.h"
#include <algorithm>

class TB_Model_spdsstar : public TB_Model, virtual public Organize_Blocks_Equal{
private: 
  inline double SQR(double x)const{return x*x;}
public:
//Data: list of atoms, materials...
//data read from files:
  Atom_List atlist;
  TB_Parameter_List parlist;
  Neighbor_List neilist;
  Neighbor_List neilist_unrelaxed;


//other data
  bool without_spinorbit;
  bool without_surface;
  bool without_strain_correction;
  bool passivate_sstar;
  bool passivate_d;

//filenames for setup_parameters
  std::string materialdirectory,positionfile,neighborfile;


  typedef std::pair<const TB_Parameter *, int> PAR_TYP;

//Specify virtual functions
  virtual size_t get_nr_at() const{ return atlist.size(); }

  void read_data_from_files(const std::string matdir, const std::string pos, const std::string nei);


  double get_average_surface_shift(const std::vector<PAR_TYP> &par_typ) const;
  double get_average_Delta_so(const std::vector<PAR_TYP> &par_typ) const;

  void add_diags10_nostrain(double *diags, const PAR_TYP& par_typ , int nr_nonzero_nei) const;
  void get_diags10_nostrain(double *diags, const std::vector<PAR_TYP> &par_typs) const;

  void get_offdiagonals(double *offdiags, const PAR_TYP &par_typ , const Vec3d D, bool account_for_bond_stretch=true) const;
  
   void add_straincorrection(double *correction, const PAR_TYP &par_typ, \
     const double *diags_nostrain, const double *diags_neighbor, \
     const double *offdiags, const double *offdiags_eq) const;

  void get_surface_block(double *block, int atom_index) const;


  void get_Matrix_row_block(  std::vector< col_val > & col_val_vec, const int atom_index) ;

  virtual void setup(Parameter_Map &param_map);
  virtual void setup(){ Parameter_Map param_map; setup(param_map); }
 


  TB_Model_spdsstar(): Organize_Blocks_Equal(20,0){
//    setup();
  }
  TB_Model_spdsstar(Parameter_Map &param_map): Organize_Blocks_Equal(20,0){
    setup(param_map);
  }
/*
  TB_Model_spdsstar(const std::string matdir, \
    const std::string pos, const std::string nei=""){
    setup();
    read_data_from_files(matdir,pos,nei);
  }
*/

 

};


#endif