def symmetrize(self, a_g, op_scc):
if len(op_scc) == 1:
return
A_g = self.collect(a_g)
if self.comm.rank == 0:
B_g = np.zeros_like(A_g)
for op_cc in op_scc:
_gpaw.symmetrize(A_g, B_g, op_cc)
else:
B_g = None
self.distribute(B_g, a_g)
a_g /= len(op_scc)
def symmetrize(self, a_g, op_scc):
if len(op_scc) == 1:
return
A_g = self.collect(a_g)
if self.comm.rank == 0:
B_g = np.zeros_like(A_g)
for op_cc in op_scc:
_gpaw.symmetrize(A_g, B_g, op_cc)
else:
B_g = None
self.distribute(B_g, a_g)
a_g /= len(op_scc)
def symmetrize(self, a_g, op_scc, ft_sc=None):
if len(op_scc) == 1:
return
A_g = self.collect(a_g)
if self.comm.rank == 0:
B_g = np.zeros_like(A_g)
for i, op_cc in enumerate(op_scc):
if ft_sc == None:
_gpaw.symmetrize(A_g, B_g, op_cc)
else:
_gpaw.symmetrize_ft(A_g, B_g, op_cc, ft_sc[i])
else:
B_g = None
self.distribute(B_g, a_g)
a_g /= len(op_scc)
def symmetrize(self, a_g, op_scc, ft_sc=None):
if len(op_scc) == 1:
return
if ft_sc is not None and not ft_sc.any():
ft_sc = None
A_g = self.collect(a_g)
if self.comm.rank == 0:
B_g = np.zeros_like(A_g)
for s, op_cc in enumerate(op_scc):
if ft_sc is None:
_gpaw.symmetrize(A_g, B_g, op_cc)
else:
_gpaw.symmetrize_ft(A_g, B_g, op_cc, ft_sc[s])
else:
B_g = None
self.distribute(B_g, a_g)
a_g /= len(op_scc)
def symmetrize(self, a_g, op_scc, ft_sc=None):
# ft_sc: fractional translations
# XXXX documentation missing. This is some kind of array then?
if len(op_scc) == 1:
return
if ft_sc is not None and not ft_sc.any():
ft_sc = None
A_g = self.collect(a_g)
if self.comm.rank == 0:
B_g = np.zeros_like(A_g)
for s, op_cc in enumerate(op_scc):
if ft_sc is None:
_gpaw.symmetrize(A_g, B_g, op_cc)
else:
_gpaw.symmetrize_ft(A_g, B_g, op_cc, ft_sc[s])
else:
B_g = None
self.distribute(B_g, a_g)
a_g /= len(op_scc)
m += 1
if m == nbands:
break
# Representation matrix
representation_nn = np.zeros((ndeg, ndeg, nops))
for nop, op_cc in enumerate(op_scc):
# Bands from n to m are (possibly) degenerate
for n1 in range(n, m):
for n2 in range(n, m):
wf1 = calc.get_pseudo_wave_function(band=n1)
wf2 = calc.get_pseudo_wave_function(band=n2)
norm1 = np.sqrt(calc.wfs.gd.integrate(wf1, wf1))
norm2 = np.sqrt(calc.wfs.gd.integrate(wf2, wf2).real)
wf_rot = np.zeros_like(wf2)
symmetrize(wf2, wf_rot, op_cc)
# Indices of representation matrix are from 0 to ndeg
i1, i2 = n1 - n, n2 - n
representation_nn[i1, i2,
nop] = calc.wfs.gd.integrate(wf1, wf_rot)
representation_nn[i1, i2, nop] /= norm1 * norm2
# Calculate traces of irreducible representations
# If bands i1 and i2 are accidentally degenerate (i.e. not due to symmetry)
# they belong to different irreducible representations and the
# corresponding representation matrix elements are zero for all
# symmetry operations.
for i1 in range(ndeg):
for i2 in range(ndeg):
if np.any(abs(representation_nn[i1, i2, :]) > 0.01):
characters[n + i1, :] += representation_nn[i2, i2, :]
m += 1
if m == nbands:
break
# Representation matrix
representation_nn = np.zeros((ndeg, ndeg, nops))
for nop, op_cc in enumerate(op_scc):
# Bands from n to m are (possibly) degenerate
for n1 in range(n, m):
for n2 in range(n, m):
wf1 = calc.get_pseudo_wave_function(band=n1)
wf2 = calc.get_pseudo_wave_function(band=n2)
norm1 = np.sqrt(calc.wfs.gd.integrate(wf1, wf1))
norm2 = np.sqrt(calc.wfs.gd.integrate(wf2, wf2).real)
wf_rot = np.zeros_like(wf2)
symmetrize(wf2, wf_rot, op_cc)
# Indices of representation matrix are from 0 to ndeg
i1, i2 = n1 - n, n2 - n
representation_nn[i1, i2, nop] = calc.wfs.gd.integrate(wf1,
wf_rot)
representation_nn[i1, i2, nop] /= norm1 * norm2
# Calculate traces of irreducible representations
# If bands i1 and i2 are accidentally degenerate (i.e. not due to symmetry)
# they belong to different irreducible representations and the
# corresponding representation matrix elements are zero for all
# symmetry operations.
for i1 in range(ndeg):
for i2 in range(ndeg):
if np.any(abs(representation_nn[i1, i2, :]) > 0.01):
characters[n + i1, :] += representation_nn[i2, i2, :]
