XA Online Documentation, XA Features "How do I read in RHF files"
How do I read in RHF table files
The abbreviation RHF stands for Roothaan-Hartree-Fock and the table
files are available as an ASCII version from the Atomic Data and Nuclear
Data Tables journal.
Before you can read in your RHF table file please check the following points.
Do you have the right RHF table file format?
XA is able to read in atomic data files which are based on the data format
which is defined in Atomic Data and Nuclear Data Tables, Vol. 53 No. 1,
January 1993. Before you can work with XA you have to split up the
standarized RHF table file into various atomic data files.
Have you got the program "xsplit" in your XA directory?
Xsplit separates your RHF table file into different atomic data files. To
create the xsplit executable please type make xsplit.
Have you created a subdirectory where you want to store your data?
Xsplit will not create data subdirectories for you except the ones for atomic
data files. An example directory DATA was delivered with your XA
package, but if you like to save your atomic data files in another one, then
please create it by mkdir <directory-name>.
Is the enviroment variable XENVIRONMENT set to Xsplit?
You can check this variable by typing echo $XENVIRONMENT. If
Xsplit is not stored then type setenv XENVIRONMENT
./Xsplit.
Now you can start xsplit in your desktop environment. A
window will pop up containing two text input
fields and beside each of these a push button. The first input field specifies
the RHF source file from which the atomic data files are taken. In the
second field you can insert the name of the subdirectory where you want to
store the data files. If you click on one of the push buttons a file selection
box will pop up and allow you to browse through your directories in search for
the RHF table file or the destination directory. After having made your
selection click on OK to start the extraction or on cancel to end
xsplit.
If something unpredictable happens, the program will pop up an error window
telling you about what had happened or what you should do to prevent this error
again.
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Reinhard Schaffner, © 1995-05-16