def __init__(self, atomic_correction=None, interpolation=3, force_complex_dtype=False): self.atomic_correction = atomic_correction self.interpolation = interpolation Mode.__init__(self, force_complex_dtype)
def __init__(self, ecut=340, fftwflags=fftw.ESTIMATE, cell=None, force_complex_dtype=False): """Plane-wave basis mode. ecut: float Plane-wave cutoff in eV. fftwflags: int Flags for making FFTW plan (default is ESTIMATE). cell: 3x3 ndarray Use this unit cell to chose the planewaves.""" self.ecut = ecut / units.Hartree self.fftwflags = fftwflags if cell is None: self.cell_cv = None else: self.cell_cv = cell / units.Bohr Mode.__init__(self, force_complex_dtype)
def todict(self): dct = Mode.todict(self) dct['nn'] = self.nn dct['interpolation'] = self.interpolation return dct
def __init__(self, nn=3, interpolation=3, force_complex_dtype=False): self.nn = nn self.interpolation = interpolation Mode.__init__(self, force_complex_dtype)
def todict(self): dct = Mode.todict(self) dct['ecut'] = self.ecut * units.Hartree if self.cell_cv is not None: dct['cell'] = self.cell_cv * units.Bohr return dct