quantum chemistry sounds complicated. that means any advice i can give you makes me a genius! just kidding. i've heard through the grapevine that reentrant functions mess up profilers.
On Fri, May 1, 2009 at 2:54 PM, Rick Muller <rpmul...@gmail.com> 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? I rely on profiling a > great deal to tune my algorithms, and I'm used to seeing differences, > but nothing close to this magnitude. > > Here is packed: > ncalls tottime percall cumtime percall filename:lineno(function) > 11021725 84.493 0.000 84.493 0.000 :0(ijkl2intindex) > 18 62.064 3.448 119.865 6.659 Ints.py:150(getK) > 18 32.063 1.781 61.186 3.399 Ints.py:131(getJ) > 52975 9.404 0.000 19.658 0.000 CGBF.py:189(coulomb) > 313643 2.542 0.000 2.542 0.000 :0(range) > 52975 2.260 0.000 2.260 0.000 :0(contr_coulomb) > 218200 1.377 0.000 1.377 0.000 CGBF.py:51(norm) > 211900 1.337 0.000 1.337 0.000 CGBF.py:53(powers) > 211900 1.336 0.000 1.336 0.000 CGBF.py:56(exps) > 211900 1.329 0.000 1.329 0.000 CGBF.py:58(pnorms) > 211900 1.328 0.000 1.328 0.000 CGBF.py:52(origin) > 211900 1.328 0.000 1.328 0.000 CGBF.py:57(coefs) > 1 0.979 0.979 21.108 21.108 Ints.py:112(get2ints) > 11790 0.197 0.000 0.197 0.000 :0(dot) > 11828 0.166 0.000 0.166 0.000 :0(zeros) > > Here is unpacked: > ncalls tottime percall cumtime percall filename:lineno(function) > 18 16.158 0.898 17.544 0.975 Ints.py:167(getK) > 52975 9.301 0.000 19.515 0.000 CGBF.py:189(coulomb) > 18 4.584 0.255 5.904 0.328 Ints.py:146(getJ) > 313643 2.630 0.000 2.630 0.000 :0(range) > 52975 2.254 0.000 2.254 0.000 :0(contr_coulomb) > 218200 1.375 0.000 1.375 0.000 CGBF.py:51(norm) > 211900 1.330 0.000 1.330 0.000 CGBF.py:58(pnorms) > 211900 1.325 0.000 1.325 0.000 CGBF.py:53(powers) > 211900 1.325 0.000 1.325 0.000 CGBF.py:57(coefs) > 211900 1.323 0.000 1.323 0.000 CGBF.py:56(exps) > 211900 1.321 0.000 1.321 0.000 CGBF.py:52(origin) > 1 0.782 0.782 20.373 20.373 Ints.py:114(get2ints) > 1875 0.156 0.000 0.384 0.000 CGBF.py:106(nuclear) > 11790 0.147 0.000 0.147 0.000 :0(dot) > 17856 0.112 0.000 0.112 0.000 PGBF.py:63(coef) > -- > http://mail.python.org/mailman/listinfo/python-list >
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