[CP2K:2764] CORE_CORRECTION "magic numbers"

[Stanislav Avdoshenko]

Dear Prof. Hutter,

Many thanks,

Stas

On 16 June 2010 15:31, Juerg Hutter <hut... at pci.uzh.ch> wrote:

> 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
>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To post to this group, send email to cp... at googlegroups.com.
>> To unsubscribe from this group, send email to
>> cp2k+uns... at googlegroups.com <cp2k%2Bun... at googlegroups.com>.
>> For more options, visit this group at
>> http://groups.google.com/group/cp2k?hl=en.
>>
>>
>>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to
> cp2k+uns... at googlegroups.com <cp2k%2Bun... at googlegroups.com>.
> For more options, visit this group at
> http://groups.google.com/group/cp2k?hl=en.
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20100616/5ef7a671/attachment.htm>