pele.systems.BLJCluster.get_normalmodes

BLJCluster.get_normalmodes(coords)

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

See also

pele.thermodynamics, get_log_product_normalmode_freq, get_metric_tensor

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.