Contents

• Infrastructure
  • ``physics2.c''
  • get_grad_and_E()
  • conj()
  • excVWN(), excpVWN()
  • exc(), excp()
• Coulomb potential (-Z/r)
  • evalG()
  • Nuc1(), Nuc2()
  • Debugging
• Kohn-Sham equations: full implementation of density functional theory
  • Finite-difference test
  • Kohn-Sham equations
    • Debugging
• Ab initio calculation of H bond length!
• About this document ...