def transform_wave_function(self, psit_G, k):
"""Transform wave function from IBZ to BZ.
k is the index of the desired k-point in the full BZ."""
s = self.sym_k[k]
time_reversal = self.time_reversal_k[k]
op_cc = np.linalg.inv(self.symmetry.op_scc[s]).round().astype(int)
# Identity
if (np.abs(op_cc - np.eye(3, dtype=int)) < 1e-10).all():
if time_reversal:
return psit_G.conj()
else:
return psit_G
# Inversion symmetry
elif (np.abs(op_cc + np.eye(3, dtype=int)) < 1e-10).all():
return psit_G.conj()
# General point group symmetry
else:
ik = self.kibz_k[k]
kibz_c = self.ibzk_kc[ik]
kbz_c = self.bzk_kc[k]
import _gpaw
b_g = np.zeros_like(psit_G)
if time_reversal:
# assert abs(np.dot(op_cc, kibz_c) - -kbz_c) < tol
_gpaw.symmetrize_wavefunction(psit_G, b_g, op_cc.copy(),
kibz_c, -kbz_c)
return b_g.conj()
else:
# assert abs(np.dot(op_cc, kibz_c) - kbz_c) < tol
_gpaw.symmetrize_wavefunction(psit_G, b_g, op_cc.copy(),
kibz_c, kbz_c)
return b_g
def symmetrize_wavefunction(self, a_g, kibz_c, kbz_c, op_cc,
time_reversal):
"""Generate Bloch function from symmetry related function in the IBZ.
a_g: ndarray
Array with Bloch function from the irreducible BZ.
kibz_c: ndarray
Corresponing k-point coordinates.
kbz_c: ndarray
K-point coordinates of the symmetry related k-point.
op_cc: ndarray
Point group operation connecting the two k-points.
time-reversal: bool
Time-reversal symmetry required in addition to the point group
symmetry to connect the two k-points.
"""
# Identity
if (np.abs(op_cc - np.eye(3, dtype=int)) < 1e-10).all():
if time_reversal:
return a_g.conj()
else:
return a_g
# Inversion symmetry
elif (np.abs(op_cc + np.eye(3, dtype=int)) < 1e-10).all():
return a_g.conj()
# General point group symmetry
else:
import _gpaw
b_g = np.zeros_like(a_g)
if time_reversal:
# assert abs(np.dot(op_cc, kibz_c) - -kbz_c) < tol
_gpaw.symmetrize_wavefunction(a_g, b_g, op_cc.T.copy(), kibz_c,
-kbz_c)
return b_g.conj()
else:
# assert abs(np.dot(op_cc, kibz_c) - kbz_c) < tol
_gpaw.symmetrize_wavefunction(a_g, b_g, op_cc.T.copy(), kibz_c,
kbz_c)
return b_g
def symmetrize_wavefunction(self, a_g, kibz_c, kbz_c, op_cc,
time_reversal):
"""Generate Bloch function from symmetry related function in the IBZ.
a_g: ndarray
Array with Bloch function from the irreducible BZ.
kibz_c: ndarray
Corresponing k-point coordinates.
kbz_c: ndarray
K-point coordinates of the symmetry related k-point.
op_cc: ndarray
Point group operation connecting the two k-points.
time-reversal: bool
Time-reversal symmetry required in addition to the point group
symmetry to connect the two k-points.
"""
# Identity
if (np.abs(op_cc - np.eye(3, dtype=int)) < 1e-10).all():
if time_reversal:
return a_g.conj()
else:
return a_g
# Inversion symmetry
elif (np.abs(op_cc + np.eye(3, dtype=int)) < 1e-10).all():
return a_g.conj()
# General point group symmetry
else:
import _gpaw
b_g = np.zeros_like(a_g)
if time_reversal:
# assert abs(np.dot(op_cc, kibz_c) - -kbz_c) < tol
_gpaw.symmetrize_wavefunction(a_g, b_g, op_cc.T.copy(),
kibz_c, -kbz_c)
return b_g.conj()
else:
# assert abs(np.dot(op_cc, kibz_c) - kbz_c) < tol
_gpaw.symmetrize_wavefunction(a_g, b_g, op_cc.T.copy(),
kibz_c, kbz_c)
return b_g
def transform_wave_function(self, psit_G, k, index_G=None, phase_G=None):
"""Transform wave function from IBZ to BZ.
k is the index of the desired k-point in the full BZ.
"""
s = self.sym_k[k]
time_reversal = self.time_reversal_k[k]
op_cc = np.linalg.inv(self.symmetry.op_scc[s]).round().astype(int)
# Identity
if (np.abs(op_cc - np.eye(3, dtype=int)) < 1e-10).all():
if time_reversal:
return psit_G.conj()
else:
return psit_G
# General point group symmetry
else:
ik = self.bz2ibz_k[k]
kibz_c = self.ibzk_kc[ik]
b_g = np.zeros_like(psit_G)
kbz_c = np.dot(self.symmetry.op_scc[s], kibz_c)
if index_G is not None:
assert index_G.shape == psit_G.shape == phase_G.shape,\
'Shape mismatch %s vs %s vs %s' % (index_G.shape,
psit_G.shape,
phase_G.shape)
_gpaw.symmetrize_with_index(psit_G, b_g, index_G, phase_G)
else:
_gpaw.symmetrize_wavefunction(psit_G, b_g, op_cc.copy(),
np.ascontiguousarray(kibz_c),
kbz_c)
if time_reversal:
return b_g.conj()
else:
return b_g
def transform_wave_function(self, psit_G, k, index_G=None, phase_G=None):
"""Transform wave function from IBZ to BZ.
k is the index of the desired k-point in the full BZ.
"""
s = self.sym_k[k]
time_reversal = self.time_reversal_k[k]
op_cc = np.linalg.inv(self.symmetry.op_scc[s]).round().astype(int)
# Identity
if (np.abs(op_cc - np.eye(3, dtype=int)) < 1e-10).all():
if time_reversal:
return psit_G.conj()
else:
return psit_G
# General point group symmetry
else:
ik = self.bz2ibz_k[k]
kibz_c = self.ibzk_kc[ik]
b_g = np.zeros_like(psit_G)
kbz_c = np.dot(self.symmetry.op_scc[s], kibz_c)
if index_G is not None:
assert index_G.shape == psit_G.shape == phase_G.shape,\
'Shape mismatch %s vs %s vs %s' % (index_G.shape,
psit_G.shape,
phase_G.shape)
_gpaw.symmetrize_with_index(psit_G, b_g, index_G, phase_G)
else:
_gpaw.symmetrize_wavefunction(psit_G, b_g, op_cc.copy(),
np.ascontiguousarray(kibz_c),
kbz_c)
if time_reversal:
return b_g.conj()
else:
return b_g