New OT Algorithms

vweber valer... at hotmail.com
Wed May 9 22:14:42 CEST 2007


You are using MINIMIZER DIIS and that I havent considered yet. I will
see
if I can have that easily working with the new OT.
Please try with MINIMIZER CG, LINE_SEARCH 2PNT and
PRECONDITIONER FULL_ALL  (or FULL_KINETIC) ... which should work.
Other keywords may not be working with the new OT.

Valery



On May 9, 9:27 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> Valery,
>
> I tested the algorithm on a medium-size system and it seemed to do very well
> until it got to SCF 8.
> Any idea what my be going on. I attach an input and output file.
>
> On 5/8/07, vweber <valer... at hotmail.com> wrote:
>
>
>
>
>
> > Hi Nichols
>
> > The new OT is basically a mapping of the orthogonality constrained
> > energy functional to an unconstrained one.
> > The orthogonality is enforced via a refinement polynomial.
> > The minimization gets faster and faster while the wavefunction
> > converges.
> > It is, in the best case (e.g. during MD), about 2.5 faster than the
> > standard OT (for what it replaces!).
> > It converges the SCF like the standard OT or slightly faster
> > especially if you dont update the preconditionner.
> > As said Juerg, you really see the difference for large systems. For
> > example a box of 512 waters will run (total time per SCF) 20% faster
> > and
> > 35% for 4096 waters. The speedup is much higher if no preconditionner
> > is used.
> > I would appreciate any feedback.
>
> > Valery
>
> > On May 7, 11:19 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> > > Hi,
>
> > > It would be nice if someone could comment on the advantages of the new
> > OT
> > > algorithm.
>
> > > Thanks,
>
> > > --
> > > Nichols A. Romero, Ph.D.
> > > 1613 Denise Dr. Apt. D
> > > Forest Hill, MD 21050
> > > 443-567-8328 (C)
> > > 410-306-0709 (O)
>
> --
> Nichols A. Romero, Ph.D.
> 1613 Denise Dr. Apt. D
> Forest Hill, MD 21050
> 443-567-8328 (C)
> 410-306-0709 (O)
>
>  cubicGauche.inp.300
> 16KDownload
>
>  cubicGauche.out
> 84KDownload




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