diff --git a/ramannoodle/polarizability/interpolation.py b/ramannoodle/polarizability/interpolation.py index 53ead76..7ed9f48 100644 --- a/ramannoodle/polarizability/interpolation.py +++ b/ramannoodle/polarizability/interpolation.py @@ -16,7 +16,7 @@ from ramannoodle.globals import ANSICOLORS from ramannoodle.polarizability.abstract import PolarizabilityModel -from ramannoodle.structure.structure_utils import calculate_displacement +from ramannoodle.structure.structure_utils import calc_displacement from ramannoodle.structure.symmetry_utils import ( is_orthogonal_to_all, is_collinear_with_all, @@ -200,7 +200,7 @@ def calc_polarizability( delta_polarizability: NDArray[np.float64] = np.zeros((3, 3)) try: cart_displacement = self._ref_structure.get_cart_displacement( - calculate_displacement(positions, self._ref_structure.positions) + calc_displacement(positions, self._ref_structure.positions) ) for basis_vector, interpolation, mask in zip( @@ -536,7 +536,7 @@ def _read_dof( polarizability = np.zeros((3, 3)) try: - displacement = calculate_displacement( + displacement = calc_displacement( positions, self._ref_structure.positions, ) diff --git a/ramannoodle/structure/reference.py b/ramannoodle/structure/reference.py index 7a5a6ca..2222f16 100644 --- a/ramannoodle/structure/reference.py +++ b/ramannoodle/structure/reference.py @@ -17,7 +17,7 @@ displace_positions, transform_positions, apply_pbc_displacement, - calculate_displacement, + calc_displacement, ) from ramannoodle.globals import ATOM_SYMBOLS from ramannoodle.structure import symmetry_utils @@ -205,7 +205,7 @@ def get_equivalent_displacements( ref_positions, rotation, translation ) candidate_positions = permutation_matrix @ candidate_positions - candidate_displacement = calculate_displacement( + candidate_displacement = calc_displacement( candidate_positions, self._positions ) diff --git a/ramannoodle/structure/structure_utils.py b/ramannoodle/structure/structure_utils.py index f1f6874..8b29cb5 100644 --- a/ramannoodle/structure/structure_utils.py +++ b/ramannoodle/structure/structure_utils.py @@ -105,7 +105,7 @@ def transform_positions( return displace_positions(rotated, translation) -def calculate_displacement( +def calc_displacement( positions_1: NDArray[np.float64], positions_2: NDArray[np.float64], ) -> NDArray[np.float64]: