pele.thermodynamics.logproduct_freq2

pele.thermodynamics.logproduct_freq2(freqs, nzero, nnegative=0, eps=0.0001)

calculate the log product of positive (squared) frequencies

calculates log(product_i f_i^2)

Parameters :

freqs:

array of (squared) normalmode frequencies

nzero: int

expected number of zero eigenvalues

nnegative: int, optional

expected number of negative frequencies, 0 for minimum, 1 for transition states

eps: float, optional

cutoff to determine if eigenvalue is no zero

Returns :

tuple of number of considered frequencies and log product of frequencies