Is 'gamma' reserved internal variable?

Omololu prayerz at
Tue Jul 1 14:17:54 BST 2003

The numbers are clearly ln[(i-1)!], i.e., LogGamma[i] but i have no idea why this is happening. Thanks for this note, at least i know for now to avoid such variable names.


--- Jacek Klos  wrote:> > Dear Molpro users,> > I hit the following problem, which I would consider> rather> as a bug. I prepared my input wich involved some> loop over distances> and used variable gamma to asign result of some> calculations. Then> I needed another variable wich was equal to 2*gamma.> The result from > Molpro 2000.1 surprisingly to me was different then> my check calculations> in Matlab, so after some investigation I concluded,> that the problem is> with variable called 'gamma'. Here is simple input,> which shows the > problem:> > ***, bug gamma test> gthresh,energy=1.d-10;> distances=[1.4,1.6,1.8,2.0,2.2,2.4]> geometry={noorient;> H1;> H2,H1,r;>           }> basis> sp,h,avdz;c;> end> do i=1,#distances> r=distances(i)> rhf;wf,2,1,0;maxit,90;> gamma(i)=2*i;> gamm(i)=2*i;> gammat(i)=gamma(i);> gammatok(i)=gamm(i);> table,gamma,gammat,gammatok> sort,1> enddo> ---> > The table output from this input is :> >    GAMMA     GAMMAT    GAMMATOK>      2.0   0.00000000      
 2.0>      4.0   0.00000000       4.0>      6.0   0.69314718       6.0>      8.0   1.79175947       8.0>     10.0   3.17805383      10.0>     12.0   4.78749174      12.0> > As you see, variable 'gamma' is not reproduced in> variable 'gammat'. > When I changed name 'gamma' to 'gamm' for example,> everything was ok in > variable 'gammatok'. > > I couldn't find description in the Molpro  manual> that 'gamma' is > internal variable and cannot be used in the molpro> input. Apparently the > parser has problem with it and assigns some value to> 'gammat' variable, > but I have no clue what is that number. In my input> for my work, the > results were printed and looked reasonably, so if> someone would use that> variable would get wrong results and could not> notice that. I wanted> to check my results and that's why I found this> problem.> > Dis someone already discover this or does know> explanation> about this  'gamma' variable? > > Is there a patch for it, maybe?> > Best regards> > -- >
 Jacek A. Klos> ---------------------------------> Quantum Chemistry Laboratory     |> Department of Chemistry          |> University of Warsaw             |> Pasteura 1 Street                |> 02-093 Warsaw                    |> Poland                           |> (+4822)8220211 ext. 213          |> e-mail: jakl at|> ---------------------------------> 

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