Computing the forward f'->f" Kramers Kronig transform using kkmclf_sca in DIFFKK.py

[Ayrtonb1]

Hi there,

Hope you are well. I have a starting guess value for molecular f' that I am trying to convert to f" using diffkk. I know typically this takes a 'mu' input and scales the f", then calculates a f'. However, I want to scale this molecular f' to the atomic 'f1' instead and then calculate a f" based on this (scaled to 'f2'). It seems that using kkmclf_sca instead of kkmclr_sca is the solution, however the 'kk' function described in diffkk.py does not seemingly have an option for this. Are you aware of any way I might be able to get this to work? Happy to provide more information if required... let me know what you think.

Thank you