dpdata.dftbplus package
Submodules
dpdata.dftbplus.output module
- dpdata.dftbplus.output.read_dftb_plus(fn_1: FileType, fn_2: FileType) tuple[str, np.ndarray, float, np.ndarray][source]
Read from DFTB+ input and output.
- Parameters:
- fn_1str
DFTB+ input file name
- fn_2str
DFTB+ output file name
- Returns:
- str
atomic symbols
- np.ndarray
atomic coordinates
- float
total potential energy
- np.ndarray
atomic forces