graphatom
This program calculates the electronic energy and density for an atom using
density functional theory. For a specified atomic configuration, the optimal
electronic wavefuncitions are calculated numerically.
sample run (The symbol >>> denotes user input.)
After the run is complete, you should have a number of files in your directory.
For example, if you have chosen As, you should have the files:
- C.GA -- data file summarizing energies
- density.GA -- data file containing electron density*r^2 as a function of
r
- potential.GA -- data file containing electron potential*r as a function
of r
- GAwfn0 -- data file containing s-electron wavefunctions as a function
of r
- GAwfn1 -- data file containing p-electron wavefunctions as a function
of r
The "C.GA" energy summary file can be viewed on screen and printed for
your records.
The data density and wavefunction data files can be ploted on your screen
(assuming that win32 is running in background if you are in windows).
The density, potential and wavefunction files can be plotted using gnuplot
or other graphics software. Scripts to quickly see the plots are available
in the directory
/home/natalie/Coursework/bin which should be in your path. To use these
scripts type the following:
plotGAwfn l -- (where l = 0, 1, 2, ...)
plotdensity.GA
plotpotential.GA
The scripts are given as follows:
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Last
modfied: Wednesday, 05-Apr-2006 16:09:38 EDT
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