pele.systems.BLJCluster.get_log_product_normalmode_freq

BLJCluster.get_log_product_normalmode_freq(coords, nnegative=0)[source]

return the log product of the squared normal mode frequencies

Parameters :

coords : array

nnegative : int, optional

number of expected negative eigenvalues

Returns :

lprod : float

Notes

This is necessary to calculate the free energy contribution of a minimum

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