Cornell University

Department of Physics

Phys 480/680, Astro 690 March 3, 2000

Computational Physics, Spring 2000

Homework Assignment # 5

(Due Thursday, March 9 at 8:40 am in Lab.)

Agenda and readings for the week of February 1:

All readings from Numerical Recipes: The Art of Scientific Computing, 2 edition (in Fortran or C).

• Lec9, 03/07: Solution of many non-linear equations in many unknowns (Broyden approaches)
  Reading: 9.6-9.7; and Sections ``Intoduction,'' ``Proceedure'' (you can skip the relativistic part), ``Results,'' and ``The LDA approximation,'' from
  http://math.nist.gov/DFTdata/atomdata/narrative.html
• Lab4, 03/09: Self-consistent solutions for atoms

Goal: This homework develops and packages into subroutines the functionality needed to perform complete calculations for atoms.
Important note: This problem set comes with four complete main programs (A-D below) which call your subroutines to test them. Have these programs ready to run when you come to lab!

• Contents
• Odds and ends
  • Avoiding overflow in ``schint''
  • Excess precision
  • Memory ``leaks''
• Complete and normalized wave functions
  • Modifying ``schint''
  • ``interpolate''
  • ``getPsi''
  • Debugging
• Packaging
  • ``d3tensor'' and ``free_d3tensor''
  • ``getallPsis''
    • Debugging
  • ``getRho''
    • Debugging
  • ``getphi''
    • Debugging
• ``test_getPsi.c''
• ``test_getallPsis''
• ``test_getRho.c''
• ``test_getphi.c''
• About this document ...

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