Is 'gamma' reserved internal variable?
jakl at tiger.chem.uw.edu.pl
Tue Jul 1 10:49:00 BST 2003
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
***, bug gamma test
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
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?
Jacek A. Klos
Quantum Chemistry Laboratory |
Department of Chemistry |
University of Warsaw |
Pasteura 1 Street |
02-093 Warsaw |
(+4822)8220211 ext. 213 |
e-mail: jakl at tiger.chem.uw.edu.pl|
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