Operators

For debugging purposes, you should now rerun your Hatoms.m calculation with the same parameters as above for ``setup.m'' (S=[32; 32; 32], R=diag([8 8 8]), X=[0 0 0]) and gbl_f=1, Ns=1 in ``Hatoms.m'' . Take note of your final converged value, as we will be checking that your reduced basis calculation gives essentially the same result. (I find E=-0.2841 H for the electronic part of the energy.)

Of the operators, it turns out that Linv(), cJ() and cJdag() are never called to act on the wave functions, and so need no modification. (Ultimately, the fact that your software runs unmodified without octave generating any ``nonconformant'' size errors confirms this.) Also, as shown in lecture, the overlap operator is still just multiplication by the same constant, ${\bf {\mathcal O}}=\det(R) {\bf 1}$, and so requires no modification. This, then, leaves the following operators to be modified.