next up previous contents
Next: Wave Up: Ion Previous: Ion   Contents

Optimisation

Clearly a better solution to the problem of the projector-overlaps in the Ion module would be to distribute the $\beta $-projectors as well as the $\gamma$-projectors. However the $\beta $-projectors are used extensively throughout the Ion module, including computing overlaps between wavefunctions and the projectors which can be done without communication in the current code. Distributing the $\beta $-projectors would thus require extensive modifications and an extra communication overhead, whereas the changes described above were localised to the problematic subroutine.



Sarfraz A Nadeem 2008-09-01