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SIESTA CHANGES: TOP IS MOST RECENT
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** CHANGES ALONG siesta@uam.es--2006/siesta-devel--reference--2.5
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2007-11-22 17:40:00 GMT Alberto Garcia <albertog@icmab.es> patch-2
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Summary: Optimization enhancements (fire algorithm, step control).
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* Step-size control has been add to the Broyden optimizers (Standard, ZM,
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and Cell-only). There is no theoretical justification for this procedure,
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so the Hessian is not likely to improve very much... it is probably best
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to combine a size-limited CG series with another small-Jinv Broyden series.
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* New FORCE_STRESS for direct output of the energy, forces, and stress
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(in internal Siesta units).
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* Re-implemented the FIRE optimization algorithm, both for geometry
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and (experimentally) for SCF.
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The advantages for the SCF mixing are:
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* Trivial algorithm (also in parallel)
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* Initial dt can be just set to alpha.
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* Adaptive changes to alpha.
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* There should be no need for kicks.
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(Set DM.FIRE.Mixing to T to enable)
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Could also set DM.Fire.Nmin to 2, 3, 4 instead of the default 5
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(Actually, this number could be akin to the DM.Number{Pulay,Broyden}...)
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* Added .make files for opterons and matgas cluster at ICMAB in parallel.
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* Compilation fixes(uncovered by a new version of g95)
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* External statements referring to obsolete names
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2007-11-22 17:35:00 GMT Alberto Garcia <albertog@icmab.es> patch-1
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Summary: Merged COOP/COHP functionality