Orbital_Index.h

#ifndef QNANO_NEW_ORBITAL_INDEX_DEFINED_H_
#define QNANO_NEW_ORBITAL_INDEX_DEFINED_H_

#include <cstdlib>
#include <iostream>
#include <vector>

class Orbital_Index {
public:
  class Orbnames{
public:
    size_t size_per_spin;    
    std::vector<std::vector<std::string> > names;
    std::vector<std::string> group;

    Orbnames(){
      size_per_spin=10;
      group.resize(size_per_spin);
      group[0]="s";
      group[1]=group[2]=group[3]="p";
      group[4]="sstar";
      group[5]=group[6]=group[7]=group[8]=group[9]="d";

      names.resize(size_per_spin);
      names[0].push_back("s");
      names[1].push_back("px");
      names[2].push_back("py");
      names[3].push_back("pz");
      names[4].push_back("sstar");names[4].push_back("s*");
      names[5].push_back("dxy");names[5].push_back("dyx");
      names[6].push_back("dyz");names[6].push_back("dzy");
      names[7].push_back("dxz");names[7].push_back("dzx");
      names[8].push_back("dx2-y2");names[8].push_back("dx2y2");
      names[9].push_back("dz2");names[9].push_back("d3z-r2");names[9].push_back("d2z2-x2-y2");
    }
  };
private:
  static Orbnames orbnames;

public:

  

  static int max_nr_orbs(){return 20;};
  static int max_nr_orbs_per_spin(){return 10;};


  int selected;

  static bool is_valid(int orb);
  static void quit_if_invalid(int orb);
  static std::string ud_suffix(int orb);

  static std::string get_name(int i, bool withspin=false);
  static const std::vector<std::string>& get_names_nospin(int i);
  static std::string get_name_nospin(int i);
  static std::string get_group_name(int i);
  static int get_index(const std::string &str_);
  static int get_index_check(const std::string &str);

  operator int() const{ return selected;  }
  operator std::string() const{ return get_name(selected); }
  
  Orbital_Index(){  selected=0;  }
  Orbital_Index(int orb_, bool spinup_=false){
    selected=orb_; 
    quit_if_invalid(selected);
    if(spinup_)selected+=max_nr_orbs_per_spin();
  }
  Orbital_Index(const std::string &name, bool spinup_=false){
    selected=get_index(name); 
    quit_if_invalid(selected);
    if(spinup_)selected+=max_nr_orbs_per_spin();
  }
};

#endif