def _prepare(self):
pos = self._dynmat.supercell.get_scaled_positions()
N = len(self._comm_points)
qpoints_ii = get_qpoints_in_Brillouin_zone(
self._rec_lat,
self._comm_points[self._ii] / float(N),
only_unique=True)
for q in qpoints_ii:
self._dynmat.set_dynamical_matrix(q)
dm = self._dynmat.dynamical_matrix
eigvals, eigvecs = np.linalg.eigh(dm.real)
self._eigvals_ii.append(eigvals)
self._eigvecs_ii.append(eigvecs)
self._phase_ii.append(
np.cos(2 * np.pi * np.dot(pos, q)).reshape(-1, 1))
qpoints_ij = get_qpoints_in_Brillouin_zone(
self._rec_lat,
self._comm_points[self._ij] / float(N),
only_unique=True)
for q in qpoints_ij:
self._dynmat.set_dynamical_matrix(q)
dm = self._dynmat.dynamical_matrix
eigvals, eigvecs = np.linalg.eigh(dm)
self._eigvals_ij.append(eigvals)
self._eigvecs_ij.append(eigvecs)
self._phase_ij.append(
np.exp(2j * np.pi * np.dot(pos, q)).reshape(-1, 1))
def _prepare(self):
pos = self._dynmat.supercell.get_scaled_positions()
N = len(self._comm_points)
qpoints_ii = get_qpoints_in_Brillouin_zone(
self._rec_lat,
self._comm_points[self._ii] / float(N),
only_unique=True)
for q in qpoints_ii:
self._dynmat.set_dynamical_matrix(q)
dm = self._dynmat.dynamical_matrix
eigvals, eigvecs = np.linalg.eigh(dm.real)
self._eigvals_ii.append(eigvals)
self._eigvecs_ii.append(eigvecs)
self._phase_ii.append(
np.cos(2 * np.pi * np.dot(pos, q)).reshape(-1, 1))
qpoints_ij = get_qpoints_in_Brillouin_zone(
self._rec_lat,
self._comm_points[self._ij] / float(N),
only_unique=True)
for q in qpoints_ij:
self._dynmat.set_dynamical_matrix(q)
dm = self._dynmat.dynamical_matrix
eigvals, eigvecs = np.linalg.eigh(dm)
self._eigvals_ij.append(eigvals)
self._eigvecs_ij.append(eigvecs)
self._phase_ij.append(
np.exp(2j * np.pi * np.dot(pos, q)).reshape(-1, 1))
def _fit_qpoints_in_BZ(self):
# reciprocal_lattice: column vectors
qpoint_set_in_BZ = get_qpoints_in_Brillouin_zone(self._rec_lat,
self._ir_qpoints)
qpoints_in_BZ = np.array([q_set[0] for q_set in qpoint_set_in_BZ],
dtype='double')
self._ir_qpoints = qpoints_in_BZ
def _fit_qpoints_in_BZ(self):
# reciprocal_lattice: column vectors
qpoint_set_in_BZ = get_qpoints_in_Brillouin_zone(
self._rec_lat, self._ir_qpoints)
qpoints_in_BZ = np.array([q_set[0] for q_set in qpoint_set_in_BZ],
dtype='double')
self._ir_qpoints = qpoints_in_BZ
def _fit_qpoints_in_BZ(self):
qpoint_set_in_BZ = get_qpoints_in_Brillouin_zone(
self._rec_lat, self._ir_qpoints)
qpoints_in_BZ = np.array([q_set[0] for q_set in qpoint_set_in_BZ],
dtype="double",
order="C")
self._ir_qpoints = qpoints_in_BZ
def _set_qpoints(self):
qpoints = get_qpoints_in_Brillouin_zone(self._rec_lat, self._Qpoints)
self.qpoints = np.array([q[0] for q in qpoints],
dtype="double",
order="C")
self._Gpoints = self._Qpoints - self.qpoints
def _set_qpoints(self):
qpoints = get_qpoints_in_Brillouin_zone(self._rec_lat, self._Qpoints)
self.qpoints = np.array([q[0] for q in qpoints],
dtype='double', order='C')
self._Gpoints = self._Qpoints - self.qpoints
def _fit_qpoints_in_BZ(self):
qpoint_set_in_BZ = get_qpoints_in_Brillouin_zone(self._rec_lat,
self._ir_qpoints)
qpoints_in_BZ = np.array([q_set[0] for q_set in qpoint_set_in_BZ],
dtype='double', order='C')
self._ir_qpoints = qpoints_in_BZ