TalentDFT

In your favorite programming language, make a program to construct a real symmetric $NxN$ matrix. Diagonalize it using the appropriate LAPACK or GSL routine, and write out some number of the lowest eigenvalues. (Suggestion: You might find it useful to use Mathematica (available on the ECT* computers) to diagonalize a small matrix that you can benchmark against.) This will help you test that you've linked to the GSL or LAPACK library.

Install Git, and try out some of the commands covered in Morten or Nicolas's lecture slides (computing.pdf talentdftguides.pdf) for your code in the first problem.

The code coulomboscrelme.f90.zip calculates the relative matrix elements $\langle nl|V|n'l\rangle$ in HO states. From this, construct a subroutine that returns the properly normalized $r$-space HO wf's. For some basic background on HO wf's, see here.

Check numerically that the constructed HO wf's are orthonormal. To do this, you will want to use Gaussian quadrature to discretize the integrals. Gaussian quadrature is discussed a bit in . If you don't have a routine to calculate quadrature points/weights, take advantage of Google to find a canned routine.