pele.systems.AtomicCluster.get_normalmodes

AtomicCluster.get_normalmodes(coords)[source]

return the squared normal mode frequencies and eigenvectors

Returns :

freqs : array

array of normal mode frequencies

vecs : 2d array

array of normal mode vectors. vecs[:,i] is the vector for the the i’th frequency

Notes

This is usually used to compute the log product of the normal mode frequencies which is used to determine the free energy of a minimum in the harmonic superposition approximation.

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