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"
