regarding the minimizer/steepest descent method:
I think that it is broken, but am not sure. The result that sd gives is higher
in energy than the same routine in c30b1.
For now, my fix is to put the c30b1 steepd.src into c31a1. It compiles and gives identical results for all related tests as c30b1.
Again, I only think it is broken, the new code may be more right (is that possible, degrees of rightness?) than the old one. It would certainly be nice if the new stuff had ##IF's around it so we could turn it off at least for testing purposes.
How shall we determine which is correct?
As an aside, unless it was wrong, what is the motivation for changing steepest descent? It already gets you close rather quickly, about all you would expect for sd method anyway. Why refine a crude method that is supposed to be no more than crude and fast? Was it broken for some cases?
Apologies for the wordiness, please advise or discuss where we should go with this problem. Has the new steepd code result been verified as correct and somehow significantly superior to the old steepd?
If the new stuff is correct and the old code was wrong, then we should only compare c31a1 results with c31a1 and newer, right?