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[Josef Zwanziger <jzwanzig@gmail.com>]

Hi,
in GS calculations, cplex = 1. In response function calculations
(non-zero pertcase), cplex = 1 at the gamma point (qpt=(0,0,0)) and
cplex = 2 if qpt/=(0,0,0).

Joe

On Wed, Jun 3, 2009 at 12:18 AM, Rob <spamrefuse@yahoo.com> wrote:
>
>
> Hi,
>
> Every binary file has a header, which has most of the relevant information 
> of the
> data that follows.
>
> There is one misterious variable that is relevant, but is not part of the 
> binary file:
> it's the "cplex" variable. Its relevant to the data that follows the header.
>
> I assume it's an integer, which can be 0, 1, or 2, depending on whether you 
> do
> a GS, or RF calculation.
>
> However, how can one find out about this variable, while reading the binary 
> file?
> For now, I just hard code it to be always 1....
>
> Ah, well, indirectly one can find out about cplex. For example, the 
> variable "pertcase"
> is always zero for a GS calculation (I presume it's non-zero otherwise).
> But then if cplex is not zero, how can I find out from the binary file?
>
> If someone knows more about this cplex variable, please let me know.
>
> Thanks!
> Rob.
>
> PS: The on-line documentation on the binary header uses "rhoij" and "rhoijp"
> for one and the same variable (see the write instruction and declaration 
> insets).
> This is somewhat confusing.
>
>
>
>



-- 
Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca