[Ifeffit] status: potential surface scanning

Norbert Weiher weiher at tech.chem.ethz.ch
Mon Jul 28 09:48:26 CDT 2003

Dear friends,

just a small update for the potential scanning stuff: It works fine for one 
shell. Really straightforward thanks to the ifeffit() calls. Some corrections 
and I can provide you the program ;)

But there is one little thing I am thinking about, which is fairly general, I 

If I just have one shell, everything is fine. The program iterates through all 
possible variable combinations. 


if I have two shells I just manage to let him vary the shells independently. I 
know there must be a way to tell the algorithm that if there are 2 shells it 
needs to vary each of the eight parameters against each other and not two 
times the four from each shell.

I know there are some good PERL hackers around. So do you have an idea how to 
do this? Recursion shurely helps - I experimented a lot with it but it still 
does not do what I need it to do. Just for your convenience: I stored the 
parameters in an array of hashes, so that I can have something like

$shell[0]{E0} = $something
$shell[0]{dr} = $somethingelse...

So the loop for one shell is just looping through the hashkeys of element 0 of 
this array...

Thanks for your suggestions.



Dr. rer. nat. Norbert Weiher (norbertweiher at yahoo.de)
Laboratory for Technical Chemistry - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

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