cube_io.h

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#ifndef CUBE_IO_H
#define CUBE_IO_H
#include "source_cell/unitcell.h"
 
#include <string>
class Parallel_Grid;
 
namespace ModuleIO
{
bool read_vdata_palgrid(const Parallel_Grid& pgrid,
                        const int my_rank,
                        std::ofstream& ofs_running,
                        const std::string& fn,
                        double* const data,
                        const int nat);
 
void write_vdata_palgrid(const Parallel_Grid& pgrid,
                         const double* const data,
                         const int is,
                         const int nspin,
                         const int iter,
                         const std::string& fn,
                         const double ef,
                         const UnitCell* const ucell,
                         const int precision = 11,
                         const int out_fermi = 1,
                         const bool reduce_all_pool = false); // only reduce in the main pool as default
 
bool read_cube(const std::string& file,
               std::vector<std::string>& comment,
               int& natom,
               std::vector<double>& origin,
               int& nx,
               int& ny,
               int& nz,
               std::vector<double>& dx,
               std::vector<double>& dy,
               std::vector<double>& dz,
               std::vector<int>& atom_type,
               std::vector<double>& atom_charge,
               std::vector<std::vector<double>>& atom_pos,
               std::vector<double>& data);
 
void write_cube(const std::string& file,
                const std::vector<std::string>& comment,
                const int& natom,
                const std::vector<double>& origin,
                const int& nx,
                const int& ny,
                const int& nz,
                const std::vector<double>& dx,
                const std::vector<double>& dy,
                const std::vector<double>& dz,
                const std::vector<int>& atom_type,
                const std::vector<double>& atom_charge,
                const std::vector<std::vector<double>>& atom_pos,
                const std::vector<double>& data,
                const int precision,
                const int ndata_line = 6);
 
void trilinear_interpolate(const double* const data_in,
                           const int& nx_read,
                           const int& ny_read,
                           const int& nz_read,
                           const int& nx,
                           const int& ny,
                           const int& nz,
                           double* data_out);
} // namespace ModuleIO
 
#endif