def _set_gruneisen(self):
dV = self._volume_plus - self._volume_minus
if self._is_band_connection:
self._q_direction = self._qpoints[0] - self._qpoints[-1]
band_order = range(self._dynmat.get_dimension())
prev_eigvecs = None
edDe = [] # <e|dD|e>
eigvals = []
eigvecs = []
for i, q in enumerate(self._qpoints):
if self._is_band_connection and self._dynmat.is_nac():
self._dynmat.set_dynamical_matrix(
q, q_direction=self._q_direction)
else:
self._dynmat.set_dynamical_matrix(q)
dm = self._dynmat.get_dynamical_matrix()
evals, evecs = np.linalg.eigh(dm)
evals_at_q = evals.real
dD = self._get_dD(q, self._dynmat_minus, self._dynmat_plus)
evecs_at_q, edDe_at_q = rotate_eigenvectors(evals_at_q, evecs, dD)
if self._is_band_connection:
if prev_eigvecs is not None:
band_order = estimate_band_connection(
prev_eigvecs,
evecs_at_q,
band_order)
eigvals.append(evals_at_q[band_order])
eigvecs.append(evecs_at_q[:, band_order])
edDe.append(edDe_at_q[band_order])
prev_eigvecs = evecs_at_q
else:
eigvals.append(evals_at_q)
eigvecs.append(evecs_at_q)
edDe.append(edDe_at_q)
edDe = np.array(edDe, dtype='double', order='C')
self._eigenvalues = np.array(eigvals, dtype='double', order='C')
itemsize = self._eigenvalues.itemsize
self._eigenvectors = np.array(eigvecs,
dtype=("c%d" % (itemsize * 2)), order='C')
self._gruneisen = -edDe / dV / self._eigenvalues * self._volume / 2
def _set_gruneisen(self):
if self._is_band_connection:
self._q_direction = self._qpoints[0] - self._qpoints[-1]
band_order = range(len(self._dynmat.primitive) * 3)
prev_eigvecs = None
edDe = [] # <e|dD|e>
eigvals = []
eigvecs = []
for i, q in enumerate(self._qpoints):
if self._is_band_connection and self._dynmat.is_nac():
self._dynmat.run(q, q_direction=self._q_direction)
else:
self._dynmat.run(q)
dm = self._dynmat.dynamical_matrix
evals, evecs = np.linalg.eigh(dm)
evals_at_q = evals.real
dD = self._get_dD(q, self._dynmat_minus, self._dynmat_plus)
evecs_at_q, edDe_at_q = rotate_eigenvectors(evals_at_q, evecs, dD)
if self._is_band_connection:
if prev_eigvecs is not None:
band_order = estimate_band_connection(
prev_eigvecs, evecs_at_q, band_order
)
eigvals.append(evals_at_q[band_order])
eigvecs.append(evecs_at_q[:, band_order])
edDe.append(edDe_at_q[band_order])
prev_eigvecs = evecs_at_q
else:
eigvals.append(evals_at_q)
eigvecs.append(evecs_at_q)
edDe.append(edDe_at_q)
edDe = np.array(edDe, dtype="double", order="C")
self._eigenvalues = np.array(eigvals, dtype="double", order="C")
itemsize = self._eigenvalues.itemsize
self._eigenvectors = np.array(
eigvecs, dtype=("c%d" % (itemsize * 2)), order="C"
)
self._gruneisen = -edDe / self._delta_strain / self._eigenvalues / 2