diff --git a/python/metatomic_torch/metatomic/torch/ase_calculator.py b/python/metatomic_torch/metatomic/torch/ase_calculator.py index 76964aaa..0a44b89b 100644 --- a/python/metatomic_torch/metatomic/torch/ase_calculator.py +++ b/python/metatomic_torch/metatomic/torch/ase_calculator.py @@ -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)