pele.systems.LJCluster.get_log_product_normalmode_freq

LJCluster.get_log_product_normalmode_freq(coords, nnegative=0)

return the log product of the squared normal mode frequencies

Parameters:

coordsarray

nnegativeint, optional

number of expected negative eigenvalues

Returns:

lprodfloat

See also

pele.thermodynamics, get_normalmodes, get_nzero_modes

Notes

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