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Introduction

One way to improve a program's efficiency is to ensure that the data are accessed as rapidly as possible in the innermost loops of time-consuming routines. This is particularly true for modern computer architectures which rely on pipelining to boost performance---complicated memory addressing can clog up the pipe. These notes are about various schemes for numbering (or indexing) orbitals; as you might expect, different cases call for different strategies. We will also discuss the indexing of various quantities which are in turn indexed by orbitals (in particular, the one- and two-electron integrals). Since these notes are written primarily for the benefit of members of the Schaefer group, we will make some specific references to the PSI ab initio package.



© 1996 by C. David Sherrill  / sherrill@bastille.cchem.berkeley.edu
Last modified: Tue Sep 17 22:13:09 EDT 1996