Cornell University

Department of Physics

Phys 480/680, Astro 690 April 9, 2000

Computational Physics, Spring 2000

Homework Assignment # 8

(Due Thursday, April 13 at 8:40 am in Lab.)

Agenda and readings for the remainder of the term

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

• • Lab6/HW#7, 04/06: Broyden solution; optimization
• • Lec12, 04/04: Optimization, LAPACK; Poisson's equation in multiple dimensions
  • Lab7/HW#8, 04/13: Inner loop optimization; blocking
• • Lec13, 04/11: Fast Fourier Transform (FFT) Reading: 12.0-12.2, 12.4
  • Lab8/HW#9, 04/20: Solution of Poisson's equation in multiple dimensions
• • Lec14, 04/18: Schrödinger's equation in multiple dimensions; conjugate-gradient minimization Reading: 10.0-10.6;
  • Lab9/HW#10, 04/27: Schrödinger's equation in multiple dimensions
• • Lec15, 04/25: Kohn-Sham equations in multiple dimensions
  • Lab10/HW#11, 05/04: DFT solutions of molecules
• • Lec16, 05/02: Tie up any loose-ends

Goals for this assignment: Develop a feel for computational speeds, learn to code for peak performance and how to call optimized libraries such as LAPACK.

• Contents
• Inner-loop operations
  • timer()
  • Other inner-loop operations
• Basic Linear Algebra Subroutines (BLAS)
  • BLAS2
  • BLAS3
• Linear Algebra Package (LAPACK)
• ``timer.c''
• timer() for Windows
• ``lapack.c''
• ``lapack.c'' for Windows
• LAPACK
• About this document ...

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