Open CJ-Wright opened 10 years ago
From "Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles" Dw = exp(-1/2_sigma(i,j)__2_Q**2)
see this for the ADPs https://gist.github.com/CJ-Wright/78499229d7f802d9cab4
@sghose What math should we use for APDs. We seem to have a host of issues associated with the ensemble averaging of the ADPs. The math seems to require atoms beating against one another to have any broadening of the PDF peaks.
This is languishing in a branch will rebase to master and merge.
Description
Debye-Waller factors are important for peak broadening, and describe the thermal motion/spacial disorder in the material. We need to include these as potential parameters or derive them from potential parameters (looking at you Uiso). Thus they will also need to be factored into the gradient for HMC.
Issues