ADMM for HFX

Jun chen... at gmail.com
Tue Aug 10 12:17:49 CEST 2010


Many thanks, Prof. Hutter.
What is the plan to generate ABS for transition metals?

Jun

On Aug 9, 4:47 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi
>
> ADMM, as an option to the HFX code is implemented.
> Examples (be careful these are regression tests, not
> real examples) can be found in "regtest-admm".
> The publication is ASAP in JCTC.
> The latest development was the implementation of
> the stress tensor for HFX (including ADMM), regtests
> are in "regtest-hfx-stress".
>
> regards
>
> Juerg
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
> On Mon, 9 Aug 2010, Jun wrote:
> > Hi,
>
> > Is the latest development of ADMM for HFX in the cvs now? I found some
> > example inputs in /cp2k/tests/QS/regtest-hfx-stress, are they the
> > right ones I should look at?
>
> > Thanks,
> > Jun
>
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