- matlantis_features.features.phonon.symmetry.resolve_force_constants(atoms: Atoms, atoms_N: Atoms, symmetry_operations: SymmetryOperations, forces: ndarray, disp_index: ndarray, disp: ndarray) ndarray #
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Calculate the force constant from the least number of displacemented structures.
- 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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forces (np.ndarray) – The forces of the displaced structures.
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disp_index (np.ndarray) – The index of the displaced atom.
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disp (np.ndarray) – the displacment vector of the displaced atom.
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- Returns
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The force constant.
- Return type
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np.ndarray
Resource Library
matlantis_features.features.phonon.symmetry.resolve_force_constants