XA Online Documentation, XA Features "How can I check my data files"
How can I check my atomic data files
There are various ways to check the consistency or the correctness of your
data file after opening it or creating new pseudo orbitals. Please read the
section "How do I read in atomic data files" to
load your data into the XA environment.
After selecting the menu View and clicking on Display Data a
window pops up and shows the data which was loaded in by the previous selection
of Open. If you select one of the orbitals in the Orbitals
listbox in the left bottom corner of the window the formerly empty listboxes to
the right and the input fields above are filled with the according data. You
can return to the main XA window by clicking on Quit.
If you like to check the correctness of the data which is stored in the
atomic data file, you can easily do this by calculating the integral for
one or two selected orbitals. For one orbital the result should be 1.0, whereas
for two orbitals the result has to be 0.0. Please note that this can only be
done within orbitals of the same type, i.e. the same letter in the orbital
name.
The y axis values are calculated by using the following formula:
-- -alpha[i] * r n[i]
y = > (c[i] * normalization * e * r )
--
where r is the x axis value and i is 1..#data. If you like to calculate a
single y value, just select an orbital, enter an r value into the R text
input field, choose View and click on Sum. A window will pop up
and tell you the exact y value.
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Reinhard Schaffner, © 1995-05-16