def set_translational_invariance_compact_fc3(fc3, primitive):
try:
import phono3py._phono3py as phono3c
s2p_map = primitive.get_supercell_to_primitive_map()
p2s_map = primitive.get_primitive_to_supercell_map()
p2p_map = primitive.get_primitive_to_primitive_map()
permutations = primitive.get_atomic_permutations()
s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map,
p2p_map,
permutations)
phono3c.transpose_compact_fc3(fc3,
permutations,
s2pp_map,
p2s_map,
nsym_list,
0) # dim[0] <--> dim[1]
set_translational_invariance_fc3_per_index(fc3, index=1)
phono3c.transpose_compact_fc3(fc3,
permutations,
s2pp_map,
p2s_map,
nsym_list,
0) # dim[0] <--> dim[1]
set_translational_invariance_fc3_per_index(fc3, index=1)
set_translational_invariance_fc3_per_index(fc3, index=2)
except ImportError:
text = ("Import error at phono3c.tranpose_compact_fc3. "
"Corresponding python code is not implemented.")
raise RuntimeError(text)
def set_translational_invariance_compact_fc3(fc3, primitive):
"""Enforce translational symmetry to compact fc3."""
try:
import phono3py._phono3py as phono3c
s2p_map = primitive.s2p_map
p2s_map = primitive.p2s_map
p2p_map = primitive.p2p_map
permutations = primitive.atomic_permutations
s2pp_map, nsym_list = get_nsym_list_and_s2pp(s2p_map, p2p_map,
permutations)
permutations = np.array(permutations, dtype="int_", order="C")
s2pp_map = np.array(s2pp_map, dtype="int_")
p2s_map = np.array(p2s_map, dtype="int_")
nsym_list = np.array(nsym_list, dtype="int_")
phono3c.transpose_compact_fc3(fc3, permutations, s2pp_map, p2s_map,
nsym_list, 0) # dim[0] <--> dim[1]
_set_translational_invariance_fc3_per_index(fc3, index=1)
phono3c.transpose_compact_fc3(fc3, permutations, s2pp_map, p2s_map,
nsym_list, 0) # dim[0] <--> dim[1]
_set_translational_invariance_fc3_per_index(fc3, index=1)
_set_translational_invariance_fc3_per_index(fc3, index=2)
except ImportError:
text = ("Import error at phono3c.tranpose_compact_fc3. "
"Corresponding python code is not implemented.")
raise RuntimeError(text)
def show_drift_fc3(fc3, primitive=None, name="fc3"):
if fc3.shape[0] == fc3.shape[1]:
num_atom = fc3.shape[0]
maxval1 = 0
maxval2 = 0
maxval3 = 0
klm1 = [0, 0, 0]
klm2 = [0, 0, 0]
klm3 = [0, 0, 0]
for i, j, k, l, m in list(np.ndindex((num_atom, num_atom, 3, 3, 3))):
val1 = fc3[:, i, j, k, l, m].sum()
val2 = fc3[i, :, j, k, l, m].sum()
val3 = fc3[i, j, :, k, l, m].sum()
if abs(val1) > abs(maxval1):
maxval1 = val1
klm1 = [k, l, m]
if abs(val2) > abs(maxval2):
maxval2 = val2
klm2 = [k, l, m]
if abs(val3) > abs(maxval3):
maxval3 = val3
klm3 = [k, l, m]
else:
try:
import phono3py._phono3py as phono3c
s2p_map = primitive.get_supercell_to_primitive_map()
p2s_map = primitive.get_primitive_to_supercell_map()
p2p_map = primitive.get_primitive_to_primitive_map()
permutations = primitive.get_atomic_permutations()
s2pp_map, nsym_list = get_nsym_list_and_s2pp(
s2p_map, p2p_map, permutations)
num_patom = fc3.shape[0]
num_satom = fc3.shape[1]
maxval1 = 0
maxval2 = 0
maxval3 = 0
klm1 = [0, 0, 0]
klm2 = [0, 0, 0]
klm3 = [0, 0, 0]
phono3c.transpose_compact_fc3(fc3, permutations, s2pp_map, p2s_map,
nsym_list, 0) # dim[0] <--> dim[1]
for i, j, k, l, m in np.ndindex((num_patom, num_satom, 3, 3, 3)):
val1 = fc3[i, :, j, k, l, m].sum()
if abs(val1) > abs(maxval1):
maxval1 = val1
klm1 = [k, l, m]
phono3c.transpose_compact_fc3(fc3, permutations, s2pp_map, p2s_map,
nsym_list, 0) # dim[0] <--> dim[1]
for i, j, k, l, m in np.ndindex((num_patom, num_satom, 3, 3, 3)):
val2 = fc3[i, :, j, k, l, m].sum()
val3 = fc3[i, j, :, k, l, m].sum()
if abs(val2) > abs(maxval2):
maxval2 = val2
klm2 = [k, l, m]
if abs(val3) > abs(maxval3):
maxval3 = val3
klm3 = [k, l, m]
except ImportError:
text = ("Import error at phono3c.tranpose_compact_fc3. "
"Corresponding python code is not implemented.")
raise RuntimeError(text)
text = "Max drift of %s: " % name
text += "%f (%s%s%s) " % (maxval1, "xyz"[klm1[0]], "xyz"[klm1[1]],
"xyz"[klm1[2]])
text += "%f (%s%s%s) " % (maxval2, "xyz"[klm2[0]], "xyz"[klm2[1]],
"xyz"[klm2[2]])
text += "%f (%s%s%s)" % (maxval3, "xyz"[klm3[0]], "xyz"[klm3[1]],
"xyz"[klm3[2]])
print(text)