Re: Is 'gamma' reserved internal variable?

[Omololu]

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.

o.

--- Jacek Klos <[EMAIL PROTECTED]> 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: [EMAIL PROTECTED]| > --------------------------------- >

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