cube_io.h File Reference

#include "source_cell/unitcell.h"
#include <string>

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Namespaces
namespace	ModuleIO
	This class has two functions: restart psi from the previous calculation, and write psi to the disk.

Functions
bool	ModuleIO::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)
	read volumetric data from .cube file into the parallel distributed grid.
void	ModuleIO::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)
	write volumetric data on the parallized grid into a .cube file
bool	ModuleIO::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)
	read the full data from a cube file
void	ModuleIO::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)
	write a cube file
void	ModuleIO::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)
	The trilinear interpolation method.