mirror of https://github.com/phonopy/phonopy.git
Minor change of is_mesh_symmetry=False behaviour in GridPoints, although q-points generation in Mesh is kept the same
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@ -61,7 +61,8 @@ class Mesh(object):
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np.linalg.inv(self._cell.get_cell()),
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np.linalg.inv(self._cell.get_cell()),
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q_mesh_shift=shift,
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q_mesh_shift=shift,
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is_gamma_center=is_gamma_center,
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is_gamma_center=is_gamma_center,
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is_time_reversal=is_time_reversal,
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is_time_reversal=(is_time_reversal and
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is_mesh_symmetry),
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rotations=rotations,
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rotations=rotations,
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is_mesh_symmetry=is_mesh_symmetry)
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is_mesh_symmetry=is_mesh_symmetry)
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@ -87,7 +87,7 @@ class GridPoints(object):
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is_time_reversal=True,
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is_time_reversal=True,
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fit_in_BZ=True,
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fit_in_BZ=True,
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rotations=None, # Point group operations in real space
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rotations=None, # Point group operations in real space
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is_mesh_symmetry=True):
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is_mesh_symmetry=True): # Except for time reversal symmetry
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self._mesh = np.array(mesh_numbers, dtype='intc')
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self._mesh = np.array(mesh_numbers, dtype='intc')
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self._rec_lat = reciprocal_lattice
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self._rec_lat = reciprocal_lattice
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self._is_shift = self._shift2boolean(q_mesh_shift,
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self._is_shift = self._shift2boolean(q_mesh_shift,
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@ -133,7 +133,7 @@ class GridPoints(object):
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is_time_reversal=self._is_time_reversal)
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is_time_reversal=self._is_time_reversal)
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else:
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else:
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self._set_ir_qpoints([np.eye(3, dtype='intc')],
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self._set_ir_qpoints([np.eye(3, dtype='intc')],
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is_time_reversal=False)
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is_time_reversal=self._is_time_reversal)
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def _shift2boolean(self,
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def _shift2boolean(self,
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q_mesh_shift,
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q_mesh_shift,
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