TB_Model_Slater_Koster.h

#ifndef QNANO_NEW_TB_MODEL_SLATER_KOSTER_DEFINED_
#define QNANO_NEW_TB_MODEL_SLATER_KOSTER_DEFINED_

#include "tightbinding/TB_Model.h"
#include "structure/Atom_List.h"
#include "structure/Neighbor_List.h"
#include "structure/Potential.h"
#include "structure/Periodic_Vecs.h"
#include "tightbinding/TB_Parameter_List.h"
#include "tightbinding/TB_Hopping_Parameter_List.h"
#include "orbitals/Select_Orbitals_List.h"
#include "tightbinding/Slater_Koster_From_TB_Parameter.h"
#include "tightbinding/Slater_Koster_From_TB_Hopping_Parameter.h"
#include "tightbinding/Surface_Passivation_Block_sp.h"
#include "tightbinding/Select_Diagonal_Corrections.h"
#include "tools/Organize_Blocks.h"
#include "tools/QNANO_Constants.h"

class TB_Model_Slater_Koster: public TB_Model, virtual Organize_Blocks_By_List {
public:
  Atom_List atlist;
  Neighbor_List neilist;
  Neighbor_List neilist_unrelaxed;

  //The set of tight-binding parameters
  TB_Parameter_List parlist;
  Select_Orbitals_List select;

  Periodic_Vecs periodic_vec;
  Potential potential;
  //defines how individual orbitals react differently to the potential
  std::vector<std::vector<double> > potential_scale_for_orbital;

  //For evaluation at a given wave-vector:
  bool evaluate_at_k;
  Vec3d kvector;
  //Inclusion of a magnetic field
  Vec3d B_field;
  bool use_peierls, use_free_Zeeman;

  //next-nearest neighbors
  bool use_nn2;
  TB_Hopping_Parameter_List nn2_parlist;
  Neighbor_List nn2_neilist;


  //additional options: spin-orbit, passivation, strain...
  bool without_spinorbit, passivate_sp, without_strain_correction;
  bool passivate_graphene;
  double graphene_passivation_factor;

  virtual void setup(Parameter_Map& param_map);
  void setup_blocksizes();
  void setup_potential_scale_for_orbital(Parameter_Map &param_map);
  virtual size_t get_nr_at() const{return atlist.size();}

  double peierls_phase(const Vec3d &R1, const Vec3d &D)const;
 
  void add_from_Surface_Passivation_Block_sp( std::vector< col_val > & col_val_vec, double *diags, const Select_Orbitals &orbs, const Surface_Passivation_Block_sp &surface_passivation_block_sp, double avg_Surface_shift, size_t baseindex)const;

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

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

  TB_Model_Slater_Koster(){
  }
  TB_Model_Slater_Koster(Parameter_Map& param_map){
    setup(param_map);
  }
  virtual ~TB_Model_Slater_Koster(){} 
};



#endif