sltk_atom_arrange.h

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#ifndef ATOM_ARRANGE_H
#define ATOM_ARRANGE_H
 
#include "sltk_grid_driver.h"
 
 
class atom_arrange
{
public:
 
    atom_arrange();
    ~atom_arrange();
    
    static void search(
        const bool flag,
        std::ofstream &ofs,
        Grid_Driver &grid_d, 
        const UnitCell &ucell, 
        const double& search_radius_bohr, 
        const int &test_atom_in,
        const bool test_only = false);
 
    //caoyu modify 2021-05-24
    static double set_sr_NL(
        std::ofstream &ofs_in,
        const std::string &output_level,
        const double& rcutmax_Phi, 
        const double& rcutmax_Beta, 
        const bool gamma_only_local);
};
 
#endif