sep_cell.h

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// The Sep_Cell class is container for Sep potential.
 
#ifndef SEP_CELL
#define SEP_CELL
 
#include "source_cell/sep.h"
 
#include <fstream>
#include <string>
#include <vector>
 
class Sep_Cell
{
  public:
    Sep_Cell() noexcept;
    ~Sep_Cell() noexcept;
 
    // Sets the number of atom types and initializes internal vectors
    void init(const int ntype_in);
 
    void set_omega(const double omega_in, const double tpiba2_in);
 
    // Reads self potentials from STRU file and xx.sep files
    // Returns true if successful, false otherwise
    int read_sep_potentials(std::ifstream& ifpos,
                            const std::string& pp_dir,
                            std::ofstream& ofs_running,
                            std::vector<std::string>& ucell_atom_label);
 
#ifdef __MPI
    // Broadcasts the Sep_Cell object to all processes
    void bcast_sep_cell();
#endif // __MPI
 
    // Getter methods
    const std::vector<SepPot>& get_seps() const
    {
        return seps;
    }
    int get_ntype() const
    {
        return ntype;
    }
    const std::vector<bool>& get_sep_enable() const
    {
        return sep_enable;
    }
 
    double get_omega() const
    {
        return omega;
    }
 
    double get_tpiba2() const
    {
        return tpiba2;
    }
 
  private:
    std::vector<SepPot> seps;     // Self potentials for each atom type
    int ntype;                    // number of atom types
    std::vector<bool> sep_enable; // Whether self potential is enabled for each atom type
 
    // unit cell data for VSep
    double omega;  // unit cell Volume
    double tpiba2; // tpiba ^ 2
};
 
// namespace GlobalC
// {
// extern Sep_Cell sep_cell;
// }
 
#endif // SEP_CEll