pele.systems.BLJCluster.get_log_product_normalmode_freq

BLJCluster.get_log_product_normalmode_freq(coords, nnegative=0)

return the log product of the squared normal mode frequencies

Parameters :

coords : array

nnegative : int, optional

number of expected negative eigenvalues

Returns :

lprod : float

See also

pele.thermodynamics, get_normalmodes, get_nzero_modes

Notes

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