Distribute_EV.h

#ifndef QNANO_NEW_DISTRIBUTE_EV_DEFINED_H
#define QNANO_NEW_DISTRIBUTE_EV_DEFINED_H

#include "orbitals/Select_Orbitals_List.h"
#include "tools/Reader.h"
#include "tools/List_Class.h"
#include "MPI/Distribute_Block_MPI.h"

class Distribute_EV_List: public Distribute_Block_MPI{

public:
  size_t max_nr_orbs_per_atom;

  //outer index: nr of eigenstate, inner index: data block on node (max_nr_orbs_per_atom*get_local_blocksize)
  std::vector<std::vector<std::complex<double> > >data;
  std::vector<std::complex<double> > &operator[](int i){return data[i];}
  const std::vector<std::complex<double> > &operator[](int i)const{return data[i];}

  Select_Orbitals_List orblist;
  std::vector<int> which_orb;


  bool orbitals_are_set_up()const{ return which_orb.size()>0; }
  void setup_orbitals(const std::string &materialdir, const std::string &positionfile);
  void read(const std::string &materialdir, const std::string &positionfile, const std::string &filename_pattern, int nr);
  void setup(Parameter_Map &param_map);


 
  //Constructors
  Distribute_EV_List() : max_nr_orbs_per_atom(1){}
  Distribute_EV_List(const std::string &materialdir, const std::string &positionfile, const std::string &filename_pattern, int nr){
    max_nr_orbs_per_atom=1;
    read(materialdir, positionfile, filename_pattern, nr);
  }
  Distribute_EV_List(Parameter_Map &param_map) : max_nr_orbs_per_atom(1){
    setup(param_map);
  }
 
};

#endif