cell_index.h

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#ifndef CELL_INDEX_H
#define CELL_INDEX_H
#include <map>
#include <string>
#include <vector>
 
class CellIndex
{
  public:
    CellIndex() = default;
    CellIndex(const std::vector<std::string>& atomLabels_in,
              const std::vector<int>& atomCounts_in,
              const std::vector<std::vector<int>>& lnchiCounts_in,
              const int& nspin);
 
  public:
    int get_nat() const;
    int get_nat(int it) const;
    int get_ntype() const;
    int get_nw() const;
    int get_nw(int iat) const;
    int get_iwt(int iat, int orbital_index) const;
    int get_maxL(int iat) const;
    int get_nchi(int iat, int L) const;
    std::string get_atom_label(int iat, bool order = false) const;
    void write_orb_info(const std::string& out_dir) const;
 
  private:
    std::vector<int> atomCounts = {};
    std::vector<int> orbitalCounts = {};
    std::vector<std::vector<int>> lnchiCounts = {};
    std::vector<std::string> atomLabels = {};
    int npol_ = 1;
    void cal_orbitalCounts();
    bool check_nspin(int nspin);
    void check_atomCounts();
    int iat2it(int iat) const;
    int iat2ia(int iat) const;
    int iw2l(int iat, int iw) const;
    int iw2z(int iat, int iw) const;
    int iw2m(int iat, int iw) const;
};
 
#endif // CELL_INDEX_H