[CP2K:2789] ADMM for HFX

Juerg Hutter hut... at pci.uzh.ch
Mon Aug 9 17:47:42 CEST 2010


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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