grid_bigcell.h

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#ifndef GRID_BIGCELL_H
#define GRID_BIGCELL_H
 
#include "source_base/global_function.h"
#include "source_base/global_variable.h"
#include "source_base/matrix3.h"
#include "grid_meshcell.h"
 
class Grid_BigCell: public Grid_MeshCell
{
    public:
        Grid_BigCell();
        ~Grid_BigCell();
        // number atoms and type.
        int nat=0;
        // save the relative cartesian position
        // to bigcell of each atom.
        std::vector<std::vector<double>> tau_in_bigcell;
 
        Grid_BigCell& operator=(Grid_BigCell&& rhs) = default;
 
      protected:
        // get the max radius of all orbitals
        // which will use to generate grid expansion,
        // and the meshball.
        double orbital_rmax;
        
        // the added number of bigcelli each direction.
        int dxe;
        int dye;
        int dze;
 
        // expansion grid dimension.
        int nxe;
        int nye;
        int nze;
        int nxyze;
        
        std::vector<int> index_atom;
 
        // save the position of base vector of bigcell.
        std::vector<double> bigcell_vec1;
        std::vector<double> bigcell_vec2;
        std::vector<double> bigcell_vec3;
 
        ModuleBase::Matrix3 bigcell_latvec0;
        ModuleBase::Matrix3 bigcell_GT;
        
        //---------------------------------
        void grid_expansion_index(bool f2normal, int *target)const;
        //---------------------------------
        void init_big_latvec(const UnitCell &ucell);
        //---------------------------------
        void init_tau_in_bigcell(const UnitCell& ucell);
        //---------------------------------
        void init_grid_expansion(const UnitCell& ucell,double* rcut);
};
#endif