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Atomic-orbital Based Ab-initio Computation at UStc
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ModuleIO::CifParser Member List

This is the complete list of members for ModuleIO::CifParser, including all inherited members.

_unpack_ucell(const UnitCell &ucell, std::vector< double > &veca, std::vector< double > &vecb, std::vector< double > &vecc, int &natom, std::vector< std::string > &atom_site_labels, std::vector< double > &atom_site_fract_coords)ModuleIO::CifParserprivatestatic
CifParser()=deleteModuleIO::CifParser
CifParser(const std::string &fcif)ModuleIO::CifParser
get(const std::string &key)ModuleIO::CifParser
raw_ModuleIO::CifParserprivate
read(const std::string &fcif, std::map< std::string, std::vector< std::string > > &out, const int rank=0)ModuleIO::CifParserstatic
write(const std::string &fcif, const double *abc_angles, const int natom, const std::string *atom_site_labels, const double *atom_site_fract_coords, const std::string &title="# generated by ABACUS", const std::string &data_tag="data_?", const int rank=0, const double *atom_site_occups=nullptr, const std::string &cell_formula_units_z="1")ModuleIO::CifParserstatic
write(const std::string &fcif, const std::vector< double > &abc_angles, const std::vector< std::string > &atom_site_labels, const std::vector< double > &atom_site_fract_coords, const std::string &title="# generated by ABACUS", const std::string &data_tag="data_?", const int rank=0, const std::vector< double > &atom_site_occups={}, const std::string &cell_formula_units_z="1")ModuleIO::CifParserstatic
write(const std::string &fcif, const UnitCell &ucell, const std::string &title="# generated by ABACUS", const std::string &data_tag="data_?", const int rank=0)ModuleIO::CifParserstatic
~CifParser()ModuleIO::CifParserinline