qml.qchem.localize_normal_modes

localize_normal_modes(freqs, vecs, bins=[2600])

Localizes vibrational normal modes.

The normal modes are localized by separating frequencies into specified ranges following the procedure described in J. Chem. Phys. 141, 104105 (2014).

Parameters

• freqs (list[float]) – normal mode frequencies in cm^-1

• vecs (TensorLike[float]) – displacement vectors for normal modes

• bins (list[float]) – List of upper bound frequencies in cm^-1 for creating separation bins . Default is [2600] which means having one bin for all frequencies between 0 and 2600 cm^-1.

Returns

A tuple containing the following:

• list[float] : localized frequencies

• TensorLike[float] : localized displacement vectors

• TensorLike[float] : localization matrix describing the relationship between original and localized modes.

Return type

tuple

code/api/pennylane.qchem.localize_normal_modes

 

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