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Handle inversion-only case in SymmetrizedCalculator #156

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Handle inversion-only case in SymmetrizedCalculator #156

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11 changes: 7 additions & 4 deletions python/metatomic_torch/metatomic/torch/ase_calculator.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1119,10 +1119,13 @@ def __init__(
self.quadrature_rotations, self.quadrature_weights = _get_quadrature(
lebedev_order, n_inplane_rotations, include_inversion
)
else:
# no quadrature
self.quadrature_rotations = np.array([np.eye(3)])
self.quadrature_weights = np.array([1.0])
else: # no quadrature
if include_inversion: # identity and inversion
self.quadrature_rotations = np.array([np.eye(3), -np.eye(3)])
self.quadrature_weights = np.array([0.5, 0.5])
else: # only the identity
self.quadrature_rotations = np.array([np.eye(3)])
self.quadrature_weights = np.array([1.0])

self.batch_size = (
batch_size if batch_size is not None else len(self.quadrature_rotations)
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