[CP2K:2757] CORE_CORRECTION "magic numbers"

Juerg Hutter hut... at pci.uzh.ch
Wed Jun 16 15:31:59 CEST 2010


Hi

the problem was related to the calculation of electrons
(= occupied states). We used a piece of code like
  N = INT(A-C)
where A = B + C. This is numerically not stable. I replaced
it with
  N = NINT(A-C).

regards

Juerg Hutter

----------------------------------------------------------
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 Sun, 13 Jun 2010, Stanislav Avdoshenko wrote:

> Dear all,
>
> I have faced to a problem of some "magic numbers" in the core_correction(CC,
> - PL1 variables ) function. In attached you can find an example. In this
> run, as you can see, is three different values of PL variable:  0.71, 0.72
> and 0.73.  For 0.71 and 0.73 according to my  outputs I had 5 electrons on
> net, but for 0.72 I had 4.  what kind of the re-normalization it might be,
> if for 0.7200001 I have 5 electrons as well? I have tried to find an answer
> in Google.net, but  without much results, I hope that community might be
> able to help me.
>
> thanks in advance, Stas
>
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