Rick wrote:
[Rearrangee to put answer after question. Unless your name is Guido and
you are making a short pronouncement that you want to be sure everyone
sees, please do not toppost]
>>> My question to the mailing list is what am I doing wrong with my
>>> profiling that it shows such poor predictions?
[i wrote]
>> That *might* be easier to answer if you were to show exactly what you
>> did to get the odd-looking results ;-)
Sorry, I'm running the function:
def debugsuite():
import profile,pstats
profile.run('runsuite()','prof')
prof = pstats.Stats('prof')
prof.strip_dirs().sort_stats('time').print_stats(15)
where runsuite() runs the Hartree-Fock energy of a water molecule, and
is given by:
import unittest,logging
from PyQuante.CI import CIS
from PyQuante.Molecule import Molecule
from PyQuante.MP import MP2
from PyQuante.OEP import oep_hf,oep_hf_an
from PyQuante.PyQuante2 import SCF,SubspaceSolver,DmatSolver
As far as I could see, you only actually use Molecule and SCF
class UnitTests(unittest.TestCase):
def setUp(self):
from PyQuante.Molecule import Molecule
and you repeat the Molecule import here.
self.h2o = Molecule('h2o',[(8,(0,0,0)),(1,(1.,0,0)),(1,
(0,1.,0))],
units="Angstrom")
def testH2OHF(self):
h2o_hf = SCF(self.h2o,method='HF')
h2o_hf.iterate()
I presume that this is where the time goes.
self.assertAlmostEqual(h2o_hf.energy,-76.011755864850628,4)
def runsuite(verbose=True):
# To use psyco, uncomment this line:
#import psyco; psyco.full()
if verbose: verbosity=2
else: verbosity=1
# If you want more output, uncomment this line:
#logging.basicConfig(format="%(message)s",level=logging.DEBUG)
suite = unittest.TestLoader().loadTestsFromTestCase(UnitTests)
unittest.TextTestRunner(verbosity=verbosity).run(suite)
# Running without verbosity is equivalent to replacing the above
# two lines with the following:
#unittest.main()
return
I presume in your overall time text, you ran the two versions of the
algorith 'naked'. But, for some reason, you are profiling them embedded
inside a test suite and runner. It does not seem that this should
affect relative timing, but I have seen some pretty strange behaviors.
At best, it will add noise.
Let me expand my question: what did you do differently between the two
profile runs?
tjr
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