def set_grid_point(self, grid_point, stores_triplets_map=False):
reciprocal_lattice = np.linalg.inv(self._primitive.get_cell())
if not self._is_mesh_symmetry:
(triplets_at_q, weights_at_q, grid_address, bz_map,
triplets_map_at_q, ir_map_at_q) = get_nosym_triplets_at_q(
grid_point,
self._mesh,
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
else:
(triplets_at_q, weights_at_q, grid_address, bz_map,
triplets_map_at_q, ir_map_at_q) = get_triplets_at_q(
grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
# Special treatment of symmetry is applied when q_direction is used.
if self._nac_q_direction is not None:
if (grid_address[grid_point] == 0).all():
rotations = []
for r in self._symmetry.get_pointgroup_operations():
dq = self._nac_q_direction
dq /= np.linalg.norm(dq)
diff = np.dot(dq, r) - dq
if (abs(diff) < 1e-5).all():
rotations.append(r)
(triplets_at_q, weights_at_q, grid_address, bz_map,
triplets_map_at_q, ir_map_at_q) = get_triplets_at_q(
grid_point,
self._mesh,
np.array(rotations, dtype='intc', order='C'),
reciprocal_lattice,
is_time_reversal=False,
stores_triplets_map=stores_triplets_map)
for triplet in triplets_at_q:
sum_q = (grid_address[triplet]).sum(axis=0)
if (sum_q % self._mesh != 0).any():
print("============= Warning ==================")
print("%s" % triplet)
for tp in triplet:
print("%s %s" %
(grid_address[tp],
np.linalg.norm(
np.dot(
reciprocal_lattice, grid_address[tp] /
self._mesh.astype('double')))))
print("%s" % sum_q)
print("============= Warning ==================")
self._grid_point = grid_point
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
self._triplets_map_at_q = triplets_map_at_q
self._grid_address = grid_address
self._bz_map = bz_map
self._ir_map_at_q = ir_map_at_q
self.set_phonons(self._triplets_at_q.ravel())
def _set_triplets(self):
if not self._is_mesh_symmetry:
if self._log_level:
print("Triplets at q without considering symmetry")
sys.stdout.flush()
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_triplets,
map_q) = get_nosym_triplets_at_q(
self._grid_point,
self._mesh,
self._reciprocal_lattice,
with_bz_map=True)
else:
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_triplets,
map_q) = get_triplets_at_q(
self._grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
self._reciprocal_lattice)
def _set_triplets(self):
if not self._is_mesh_symmetry:
if self._log_level:
print("Triplets at q without considering symmetry")
sys.stdout.flush()
(self._triplets_at_q, self._weights_at_q, _,
_) = get_nosym_triplets_at_q(self._grid_point, self._bz_grid)
else:
(self._triplets_at_q, self._weights_at_q, _,
_) = get_triplets_at_q(self._grid_point, self._bz_grid)
def test_get_triplets_at_q_type1(si_pbesol_111):
"""Test triplets under type1 grid."""
pcell = si_pbesol_111.primitive
psym = si_pbesol_111.primitive_symmetry
grid_point = 1
mesh = [4, 4, 4]
bz_grid = BZGrid(
mesh,
lattice=pcell.cell,
symmetry_dataset=psym.dataset,
store_dense_gp_map=False,
)
triplets, weights = get_triplets_at_q(grid_point, bz_grid)[:2]
triplets_ref = [
1,
0,
3,
1,
1,
2,
1,
4,
15,
1,
5,
14,
1,
6,
13,
1,
7,
12,
1,
65,
11,
1,
9,
10,
1,
24,
59,
1,
26,
88,
]
weights_ref = [2, 2, 6, 6, 6, 6, 6, 6, 12, 12]
# print("".join(["%d, " % i for i in triplets.ravel()]))
# print("".join(["%d, " % i for i in weights]))
_show_triplets_info(mesh, bz_grid, triplets, np.linalg.inv(pcell.cell))
np.testing.assert_equal(triplets.ravel(), triplets_ref)
np.testing.assert_equal(weights, weights_ref)
def set_grid_point(self, grid_point, stores_triplets_map=False):
reciprocal_lattice = np.linalg.inv(self._primitive.get_cell())
if not self._is_mesh_symmetry:
(triplets_at_q, weights_at_q, grid_address, bz_map,
triplets_map_at_q, ir_map_at_q) = get_nosym_triplets_at_q(
grid_point,
self._mesh,
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
else:
(triplets_at_q, weights_at_q, grid_address, bz_map,
triplets_map_at_q, ir_map_at_q) = get_triplets_at_q(
grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
for triplet in triplets_at_q:
sum_q = (grid_address[triplet]).sum(axis=0)
if (sum_q % self._mesh != 0).any():
print("============= Warning ==================")
print("%s" % triplet)
for tp in triplet:
print("%s %s" %
(grid_address[tp],
np.linalg.norm(
np.dot(
reciprocal_lattice, grid_address[tp] /
self._mesh.astype('double')))))
print("%s" % sum_q)
print("============= Warning ==================")
self._grid_point = grid_point
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
self._triplets_map_at_q = triplets_map_at_q
self._grid_address = grid_address
self._bz_map = bz_map
self._ir_map_at_q = ir_map_at_q
self.set_phonons(self._triplets_at_q.ravel())
def set_grid_point(self, grid_point, store_triplets_map=False):
"""Set grid point and prepare grid point triplets."""
if not self._is_mesh_symmetry:
(
triplets_at_q,
weights_at_q,
triplets_map_at_q,
ir_map_at_q,
) = get_nosym_triplets_at_q(grid_point, self._bz_grid)
else:
# Special treatment of symmetry is applied when q_direction is used
# at Gamma point = (0 0 0).
if (self._bz_grid.addresses[grid_point]
== 0).all() and self._nac_q_direction is not None:
rotations = []
for i, r in enumerate(self._bz_grid.reciprocal_operations):
dq = self._nac_q_direction
dq /= np.linalg.norm(dq)
diff = np.dot(r, dq) - dq
if (abs(diff) < 1e-5).all():
rotations.append(self._bz_grid.rotations[i])
(
triplets_at_q,
weights_at_q,
triplets_map_at_q,
ir_map_at_q,
) = get_triplets_at_q(
grid_point,
self._bz_grid,
reciprocal_rotations=rotations,
is_time_reversal=False,
)
else:
(
triplets_at_q,
weights_at_q,
triplets_map_at_q,
ir_map_at_q,
) = get_triplets_at_q(grid_point, self._bz_grid)
# Re-calculate phonon at Gamma-point when q-direction is given.
if (self._bz_grid.addresses[grid_point] == 0).all():
self.run_phonon_solver_at_gamma(is_nac=True)
elif self._done_nac_at_gamma:
if self._nac_q_direction is None:
self.run_phonon_solver_at_gamma()
else:
msg = (
"Phonons at Gamma has been calcualted with NAC, "
"but ph-ph interaction is expected to calculate at "
"non-Gamma point. Setting Interaction.nac_q_direction = "
"None, can avoid raising this exception to re-run phonon "
"calculation at Gamma without NAC.")
raise RuntimeError(msg)
reciprocal_lattice = np.linalg.inv(self._primitive.cell)
for triplet in triplets_at_q:
sum_q = (self._bz_grid.addresses[triplet]).sum(axis=0)
if (sum_q % self.mesh_numbers != 0).any():
print("============= Warning ==================")
print("%s" % triplet)
for tp in triplet:
print("%s %s" % (
self._bz_grid.addresses[tp],
np.linalg.norm(
np.dot(
reciprocal_lattice,
self._bz_grid.addresses[tp] /
self.mesh_numbers.astype("double"),
)),
))
print("%s" % sum_q)
print("============= Warning ==================")
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
if store_triplets_map:
self._triplets_map_at_q = triplets_map_at_q
self._ir_map_at_q = ir_map_at_q
def _get_number_of_triplets(bz_grid, grid_point, swappable=True):
triplets_at_q = get_triplets_at_q(grid_point, bz_grid,
swappable=swappable)[0]
return len(triplets_at_q)
