Open ye-luo opened 7 years ago
Looking at the functor in the code (Pade2ndOrderFunctor), I'm not sure it makes sense. The form it says at the top of the functor is ar +cr^2 / (1+ b*r). I find this weird that the functor would grow as r at large distance. Also the implementation is inconsistent. It looks like it evaluates ar+br^2 / (1+br).
I think another functor in the file makes more sense to target. It is PadeTwo2ndOrderFunctor. It evaluates ar+br^2 / (1+cr + dr^2). There are some inconsistencies to clean up for it as well, but it makes more sense to me.
Let us keep the one makes sense and clean up the all the rest.
Reported by @lshulen . During an optimization. The first iteration VMC energy seems correct but the later ones have lower values than they should be capable of variationally.