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