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Minor change of is_mesh_symmetry=False behaviour in GridPoints, although q-points generation in Mesh is kept the same

This commit is contained in:
Atsushi Togo 2017-09-02 09:53:55 +02:00
parent 9994fca1cf
commit 6b39125368
2 changed files with 4 additions and 3 deletions
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3
phonopy/phonon/mesh.py
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@ -61,7 +61,8 @@ class Mesh(object):
np.linalg.inv(self._cell.get_cell()), np.linalg.inv(self._cell.get_cell()),
q_mesh_shift=shift, q_mesh_shift=shift,
is_gamma_center=is_gamma_center, is_gamma_center=is_gamma_center,
is_time_reversal=is_time_reversal, is_time_reversal=(is_time_reversal and
is_mesh_symmetry),
rotations=rotations, rotations=rotations,
is_mesh_symmetry=is_mesh_symmetry) is_mesh_symmetry=is_mesh_symmetry)

4
phonopy/structure/grid_points.py
View File

@ -87,7 +87,7 @@ class GridPoints(object):
is_time_reversal=True, is_time_reversal=True,
fit_in_BZ=True, fit_in_BZ=True,
rotations=None, # Point group operations in real space rotations=None, # Point group operations in real space
is_mesh_symmetry=True): is_mesh_symmetry=True): # Except for time reversal symmetry
self._mesh = np.array(mesh_numbers, dtype='intc') self._mesh = np.array(mesh_numbers, dtype='intc')
self._rec_lat = reciprocal_lattice self._rec_lat = reciprocal_lattice
self._is_shift = self._shift2boolean(q_mesh_shift, self._is_shift = self._shift2boolean(q_mesh_shift,
@ -133,7 +133,7 @@ class GridPoints(object):
is_time_reversal=self._is_time_reversal) is_time_reversal=self._is_time_reversal)
else: else:
self._set_ir_qpoints([np.eye(3, dtype='intc')], self._set_ir_qpoints([np.eye(3, dtype='intc')],
is_time_reversal=False) is_time_reversal=self._is_time_reversal)
def _shift2boolean(self, def _shift2boolean(self,
q_mesh_shift, q_mesh_shift,