Rick Muller wrote:
I'm the main programmer for the PyQuante package, a quantum chemistry
package in Python. I'm trying to speed up one of my rate determining
steps. Essentially, I have to decide between two algorithms:
1. Packed means that I compute N**4/8 integrals, and then do a bunch
of indexing operations to unpack;
2. Unpacked means that I compute all N**4 integrals, but don't have to
do any indexing.
Raw timing the two options show that packed is clearly faster (12.5
sec vs 20.6 sec). However, the profilings show very different results.
I have the results below. Clearly I'm going to use the packed scheme.
My question to the mailing list is what am I doing wrong with my
profiling that it shows such poor predictions?
That *might* be easier to answer if you were to show exactly what you
did to get the odd-looking results ;-)
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