- matlantis_features.features.phonon.symmetry.get_least_displacements_from_symmetry(atoms: Atoms, atoms_N: Atoms, symmetry_operations: SymmetryOperations, delta: float) Tuple[List[Atoms], ndarray, ndarray] #
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To find the least number of displacements that need to calculate force constant.
- Parameters
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atoms (Atoms) – The input structure.
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atoms_N (Atoms) – The supercell.
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symmetry_operations (SymmetryOperations) – The symmetry operations in the supercell.
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delta (float) – The distance of finite displacement applied to each atom.
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- Returns
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A list of displaced structures, the index of the displaced atom, and the displacment
vector of the displaced atom. - Return type
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tuple[list[Atoms], np.ndarray, np.ndarray]
Resource Library
matlantis_features.features.phonon.symmetry.get_least_displacements_from_symmetry