Contents

• Exchange-correlation energy
  • Review of background
  • ``excPZ'' and ``excpPZ''
  • ``getVxc'' and ``getDepsxc''
  • Vosko, Wilk, and Nusair form for exchange-correlation
  
  
• Putting it all together
  • ``test_atoms.c''
  • ``test_atomsC.c'': Carbon
  • ``test_atomsX.c'': an atom of your very own
  
  
• Packaging
  • ``getg''
  • ``ludcmpp480'' and ``lubksbp480''
  
  
• Initial Performance
  • Convergence Rate
  • Run time
  
  
• Broyden Solver
  • Bookkeeping
  • Improved initial guess
  • ``broyden''
  • Convergence rate
  
  
• ``test_excpPZ.c''
• ``test_getxc.c''
• VMN forms for exchange correlation
• ``test_getg.c''
• ``test_lu.c''