def __init__(self, input_ab_initio_filename): """ :param input_ab_initio_filename: name of file with vibrational data (foo.outmol) """ super(LoadDMOL3, self).__init__(input_ab_initio_filename=input_ab_initio_filename) self._ab_initio_program = "DMOL3" self._norm = 0 self._parser = AbinsModules.GeneralAbInitioParser()
def __init__(self, input_ab_initio_filename): """ :param input_ab_initio_filename: name of file with vibrational data (foo.log or foo.LOG) """ super(LoadGAUSSIAN, self).__init__(input_ab_initio_filename=input_ab_initio_filename) self._ab_initio_program = "GAUSSIAN" self._parser = AbinsModules.GeneralAbInitioParser() self._num_atoms = None self._num_read_freq = 0
def __init__(self, input_ab_initio_filename=None): """ :param input_ab_initio_filename: name of a file with vibrational or phonon data (foo.out) """ super(LoadCRYSTAL, self).__init__(input_ab_initio_filename=input_ab_initio_filename) self._num_k = None self._num_modes = None self._num_atoms = None # Transformation (expansion) matrix E # More info in 'Creating a super cell' at # http://www.theochem.unito.it/crystal_tuto/mssc2008_cd/tutorials/geometry/geom_tut.html self._inv_expansion_matrix = np.eye( 3, dtype=AbinsModules.AbinsConstants.FLOAT_TYPE) self._parser = AbinsModules.GeneralAbInitioParser() self._ab_initio_program = "CRYSTAL"