nphx > 7 ............

[Benjamin Gilbert <BGilbert@lbl.gov>]

Title: nphx > 7 ............

dear Glenn:

I played with changing the number of potential some time ago, and managed to get FEFF to run to completion with 30 independent potentials. I'm afraid I can't find my notes after a move, but I think the following are the most important points.

First, the dimensions statements, change both the number of potentials and the max number of angular momentum arrays. I cannot tell you exactly how these are related (John or Alex?) but you could try the suggestion below.

        Obviously, you must change every such statement that appears in the FEFF source code.

Second, I had problems with the g77 compiler and FEFF8.2, and suggest you might try either a commercial product, such as the Lahey compiler, or the Intel compiler that I think can be obtained free for non-commercial use.

I never used this many potentials seriously, so there may be problems I am unaware of.

good luck!

ben

Change these statements:

> c      max number of unique
> potentials (potph)
>        parameter (nphx =
> 7)
> c      max number of ang mom
> (arrays 1:ltot+1)
>        parameter (ltot =
> 24)

To something like this:

> c      max number of unique
> potentials (potph)
>        parameter (nphx =
> 50)
> c      max number of ang mom
> (arrays 1:ltot+1)
>        parameter (ltot =
> 40)

-- 

Benjamin Gilbert
Scientist, Earth Science Division
Lawrence Berkeley National Laboratory
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