def test_map_grid2ibz(self):
"""Testing map_grid2ibz."""
bz2ibz = map_grid2ibz(self.mgb2,
self.kibz,
self.ngkpt,
self.has_timrev,
pbc=False)
bz = []
nx, ny, nz = self.ngkpt
for ix, iy, iz in itertools.product(range(nx), range(ny), range(nz)):
bz.append([ix / nz, iy / ny, iz / nz])
bz = np.reshape(bz, (-1, 3))
abispg = self.mgb2.abi_spacegroup
nmax = 54
errors = []
for ik_bz, kbz in enumerate(bz[:nmax]):
ik_ibz = bz2ibz[ik_bz]
ki = self.kibz[ik_ibz]
for symmop in abispg.fm_symmops:
krot = symmop.rotate_k(ki)
if issamek(krot, kbz):
break
else:
errors.append((ik_bz, kbz))
assert not errors
def test_map_grid2ibz(self):
"""Testing map_grid2ibz."""
bz2ibz = map_grid2ibz(self.mgb2, self.kibz, self.ngkpt, self.has_timrev, pbc=False)
bz = []
nx, ny, nz = self.ngkpt
for ix, iy, iz in itertools.product(range(nx), range(ny), range(nz)):
bz.append([ix/nz, iy/ny, iz/nz])
bz = np.reshape(bz, (-1, 3))
abispg = self.mgb2.abi_spacegroup
nmax = 54
errors = []
for ik_bz, kbz in enumerate(bz[:nmax]):
ik_ibz = bz2ibz[ik_bz]
ki = self.kibz[ik_ibz]
for symmop in abispg.fm_symmops:
krot = symmop.rotate_k(ki)
if issamek(krot, kbz):
break
else:
errors.append((ik_bz, kbz))
assert not errors
def preserve_k(self, frac_coords, ret_g0=True):
"""
Check if the operation preserves the k-point modulo a reciprocal lattice vector.
Args:
frac_coords: Fractional coordinates of the k-point
ret_g0: False if only the boolean result is wanted.
Returns:
bool, g0 = S(k) - k
bool is True is self preserves k and g0 is an integer vector.
"""
sk = self.rotate_k(frac_coords, wrap_tows=False)
if ret_g0:
return issamek(sk, frac_coords), np.array(np.round(sk - frac_coords), dtype=np.int)
else:
return issamek(sk, frac_coords)
def preserve_k(self, frac_coords, ret_g0=True):
"""
Check if the operation preserves the k-point modulo a reciprocal lattice vector.
Args:
frac_coords: Fractional coordinates of the k-point
ret_g0: False if only the boolean result is wanted.
Returns:
bool, g0 = S(k) - k
bool is True is self preserves k and g0 is an integer vector.
"""
sk = self.rotate_k(frac_coords, wrap_tows=False)
if ret_g0:
return issamek(sk, frac_coords), np.array(np.round(sk - frac_coords), dtype=np.int)
else:
return issamek(sk, frac_coords)
def slow_mesh2ibz(structure, bz, ibz):
#print("bz",bz)
#print("ibz",ibz)
bz2ibz = -np.ones(len(bz), dtype=np.int)
for ik_bz, kbz in enumerate(bz):
#print("kbz",kbz)
found = False
for ik_ibz, kibz in enumerate(ibz):
#print("kibz",kibz)
if found: break
for symmop in structure.spacegroup:
krot = symmop.rotate_k(kibz.frac_coords)
if issamek(krot, kbz):
bz2ibz[ik_bz] = ik_ibz
found = True
break
return bz2ibz
def slow_mesh2ibz(structure, bz, ibz):
#print("bz",bz)
#print("ibz",ibz)
bz2ibz = -np.ones(len(bz), dtype=np.int)
for ik_bz, kbz in enumerate(bz):
#print("kbz",kbz)
found = False
for ik_ibz, kibz in enumerate(ibz):
#print("kibz",kibz)
if found: break
for symmop in structure.spacegroup:
krot = symmop.rotate_k(kibz.frac_coords)
if issamek(krot, kbz):
bz2ibz[ik_bz] = ik_ibz
found = True
break
return bz2ibz
def symeq(self, k1_frac_coords, k2_frac_coords, atol=None):
"""
Test whether two k-points in fractional coordinates are symmetry equivalent
i.e. if there's a symmetry operations TO (including time-reversal T, if present)
such that::
TO(k1) = k2 + G0
Return: namedtuple with::
isym: The index of the symmetry operation such that TS(k1) = k2 + G0
Set to -1 if k1 and k2 are not related by symmetry.
op: Symmetry operation.
g0: numpy vector.
"""
for isym, sym in enumerate(self):
sk_coords = sym.rotate_k(k1_frac_coords, wrap_tows=False)
if issamek(sk_coords, k2_frac_coords, atol=atol):
g0 = sym.rotate_k(k1_frac_coords) - k2_frac_coords
return dict2namedtuple(isym=isym, op=self[isym], g0=g0)
return dict2namedtuple(isym=-1, op=None, g0=None)
def symeq(self, k1_frac_coords, k2_frac_coords, atol=None):
"""
Test whether two k-points in fractional coordinates are symmetry equivalent
i.e. if there's a symmetry operations TO (including time-reversal T, if present)
such that::
TO(k1) = k2 + G0
Return: namedtuple with::
isym: The index of the symmetry operation such that TS(k1) = k2 + G0
Set to -1 if k1 and k2 are not related by symmetry.
op: Symmetry operation.
g0: numpy vector.
"""
for isym, sym in enumerate(self):
sk_coords = sym.rotate_k(k1_frac_coords, wrap_tows=False)
if issamek(sk_coords, k2_frac_coords, atol=atol):
g0 = sym.rotate_k(k1_frac_coords) - k2_frac_coords
return dict2namedtuple(isym=isym, op=self[isym], g0=g0)
return dict2namedtuple(isym=-1, op=None, g0=None)