fixed stress test (pun intended)
reaction vector update test updated for new saddle range.
there is a bug in resetting the optimized vector test. Need to
investigate. When brute force accuallrate update is performed there is
no crashes in main solver runs. Need special treatment of round off
errors now.
all tests but known cases pass. First obstacle overcome. TODO:
Diagnostics of solver for different parameters.
numerous fixes for allowing sublattice events on the KMC ignis engine.
High temperature seems stable for free solution.
solver stable for all temperatures. However, can't seem to nucleate any
longer.
yeah, this does not work anymore. With the wrong sign it worked so well.
What is up with that? Do I need detailed balance?
shit just got real. Harmonic transition state theory do NOT work for
non-barrier crossing events. For this a simple metropolis monte-carlo
move is used. Now we're talking.
Divided rate by path length to keep the diffusion constant, well,
"constant". Implemented new rate model for non barrier crossing events.
center crystal behaviour is amazingly well working! Exciting.