-
Committer:
Alberto Garcia
-
Date:
2007-11-22 21:34:42 UTC
-
mfrom:
(unknown (missing))
-
Revision ID:
Arch-1:siesta@uam.es--2006%siesta-devel--reference--2.5--patch-2
Optimization enhancements (fire algorithm, step control).
* Step-size control has been add to the Broyden optimizers (Standard, ZM,
and Cell-only). There is no theoretical justification for this procedure,
so the Hessian is not likely to improve very much... it is probably best
to combine a size-limited CG series with another small-Jinv Broyden series.
* New FORCE_STRESS for direct output of the energy, forces, and stress
(in internal Siesta units).
* Re-implemented the FIRE optimization algorithm, both for geometry
and (experimentally) for SCF.
The advantages for the SCF mixing are:
* Trivial algorithm (also in parallel)
* Initial dt can be just set to alpha.
* Adaptive changes to alpha.
* There should be no need for kicks.
(Set DM.FIRE.Mixing to T to enable)
Could also set DM.Fire.Nmin to 2, 3, 4 instead of the default 5
(Actually, this number could be akin to the DM.Number{Pulay,Broyden}...)
* Added .make files for opterons and matgas cluster at ICMAB in parallel.
* Compilation fixes(uncovered by a new version of g95)
* External statements referring to obsolete names
* Continuation lines.
* Statement order.
(replayed patch-2 of outlier branch ref-2.4)