From NWChem
Viewed 345 times, With a total of 2 Posts
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| 1:48:58 AM - Wed, Mar 16th 2011 |
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The Oct 2010 patch (/src/atomscf/atomd.F) changes intermediate results after forming the initial guess. For example, auh2o test output before the patching (as in the reference auh2o.ok.out) is
Superposition of Atomic Density Guess
Sum of atomic energies: -268.11660703
Renormalizing density from 39.00 to 38
Non-variational initial energy
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Total energy = -249.706158
1-e energy = -583.320362
2-e energy = 208.720348
HOMO = -1.439826
LUMO = -1.396047
After the patching the same results are
Superposition of Atomic Density Guess
Sum of atomic energies: -310.11795317
Renormalizing density from 39.00 to 38
Non-variational initial energy
------------------------------
Total energy = -283.136277
1-e energy = -674.798283
2-e energy = 266.768149
HOMO = -0.779413
LUMO = -0.432040
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| 1:52:57 AM - Wed, Mar 16th 2011 |
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to continue
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I would assume the patched results are the correct ones. After all, the patched codes give the same final results. However, this means that all reference output files (*.ok.out) must be updated to avoid any kind of confusion. I would like to bring this to the code developers' attention.
BTW, this forum post form limits the amount of characters in the post to 1000, which, is not quite convenient, as I believe many agree on.
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 50
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| 3:08:37 PM - Wed, Mar 16th 2011 |
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Hi,
Yes. The patched results are the correct ones.
-Niri
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