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:
- As -- data file summarizing energies
- density -- data file containing electron density*r^2 as a function of
r
- potential -- data file containing electron potential*r as a function
of r
- wfn0 -- data file containing s-electron wavefunctions as a function
of r
- wfn1 -- data file containing p-electron wavefunctions as a function
of r
- wfn2 -- data file containing d-electron wavefunctions as a function
of r
- plotdensity -- plot command file for density
- plotpotential -- plot command file for potential
- plotwfn0 -- plot command file for s-wavefunctions
- plotwfn1 -- plot command file for p-wavefunctions
- plotwfn2 -- plot command file for d-wavefunctions
The "As" 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, after
you have used the "chmod" command.
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Last
modfied: Thursday, 26-Feb-2004 11:47:22 EST
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