New OT Algorithms
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
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.
On May 9, 9:27 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> 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)
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