Debugging

The main program in Appendix D solves for the total energy of the oxygen atom using your getg() routine. It initializes with zero density, Rho[]=0, and then iterates Rho$_{i+1}$[]=Rho[]+alpha*g[], as discussed in class, with alpha=0.25. This program should converge to a value of -74.473076 hartree in about 30 iterations.



Tomas Arias 2005-03-07