Eigen_Band_Structure_Calculator.h

#ifndef QNANO_NEW_EIGEN_BAND_STRUCTURE_CALCULATOR_DEFINED_H
#define QNANO_NEW_EIGEN_BAND_STRUCTURE_CALCULATOR_DEFINED_H

#include "tightbinding/TB_Model_Slater_Koster.h"
#include "eigen/Eigen_Diagonalize_Sparse_Matrix.h"
#include "eigen/Eigenvector_Printer_Eigen.h"
#include "structure/Band_Structure.h"

class Eigen_Band_Structure_Calculator{
public:

  static void calculate(Band_Structure &bs, TB_Model_Slater_Koster &model){
    bool bck_evaluate_at_k=model.evaluate_at_k;
    model.evaluate_at_k=true;
    Vec3d bck_kvector=model.kvector;


    Lattice &lat=model.parlist[0].lat;
    int DIM=model.get_DIM();
    bs.set_nr_bands(DIM);
    bs.complain_if_k_not_set_up();


    Vec3d scale_k=Vec3d(1.,1.,1.); //param_map.get_as_Vec3d("scale_k",Vec3d(1.,1.,1.));

    for(size_t i=0; i<bs.get_nr_k(); i++){
      Vec3d kvec=bs.get_k(i,lat);
      model.kvector=Vec3d(kvec[0]*scale_k[0], kvec[1]*scale_k[1], kvec[2]*scale_k[2]);

      Eigen_Diagonalize_Sparse_Matrix solver(&model);
      solver.solve();
      Eigenvector_Printer_Eigen EVprinter(&solver.solver,&model);
      EVprinter.target=-10000;
      for(int n=0; n<EVprinter.get_n_converged(); n++){
        bs.energy[n][i]=EVprinter.get_eigenvalue(n);
      }    
    }

    model.evaluate_at_k=bck_evaluate_at_k;
    model.kvector=bck_kvector;

  }
};
#endif