def get_wave(self, spin, kpoint, band):
"""
Read and return the wavefunction with the given spin, band and kpoint.
Args:
spin: spin index. Must be in (0, 1)
kpoint: Either :class:`Kpoint` instance or integer giving the sequential index in the IBZ (C-convention).
band: band index.
returns:
:class:`WaveFunction` instance.
"""
k = self.kindex(kpoint)
if (spin not in range(self.nsppol) or
k not in range(self.nkpt) or
band not in range(self.nband_sk[spin, k])):
raise ValueError("Wrong (spin, band, kpt) indices")
ug_skb = self.reader.read_ug(spin, kpoint, band)
# Istantiate the wavefunction object and set the FFT mesh
# using the divisions reported in the WFK file.
wave = PWWaveFunction(self.nspinor, spin, band, self.gspheres[k], ug_skb)
wave.set_mesh(self.fft_mesh)
return wave
def get_wave(self, spin, kpoint, band):
"""
Read and return the wavefunction with the given spin, band and kpoint.
Args:
spin: spin index. Must be in (0, 1)
kpoint: Either :class:`Kpoint` instance or integer giving the sequential index in the IBZ (C-convention).
band: band index.
returns:
:class:`WaveFunction` instance.
"""
ik = self.kindex(kpoint)
if (spin not in range(self.nsppol) or ik not in range(self.nkpt)
or band not in range(self.nband_sk[spin, ik])):
raise ValueError("Wrong (spin, band, kpt) indices")
ug_skb = self.reader.read_ug(spin, kpoint, band)
# Istantiate the wavefunction object and set the FFT mesh
# using the divisions reported in the WFK file.
wave = PWWaveFunction(self.structure, self.nspinor, spin, band,
self.gspheres[ik], ug_skb)
wave.set_mesh(self.fft_mesh)
return wave
def pww_rspace_translation(self, tau):
gsph = self.gsphere.copy()
wpww = PWWaveFunction(self.structure, self.nspinor, self.spin, self.band,
gsph, self.ug.copy())
wpww.set_mesh(self.mesh)
wpww.pww_rspace_translation_inplace(tau)
return wpww
def pww_translation(self, gvector, rprimd=None):
"""Returns the pwwave of the kpoint translated by one gvector."""
gsph = self.gsphere.copy()
wpww = PWWaveFunction(self.structure, self.nspinor, self.spin, self.band,
gsph, self.ug.copy())
# wpww.mesh = self.mesh
wpww.set_mesh(self.mesh)
wpww.pww_translation_inplace(gvector, rprimd)
return wpww