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## main #13 +/- ##
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- Coverage 52.71% 50.92% -1.80%
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Files 47 49 +2
Lines 2963 3250 +287
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…nused import in WT example
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I think this is now ready for review. The point about efficiency is one that can probably be solved in the optimisation, rather than a problem with the well-tempered expansion itself. |
robashaw
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Jun 27, 2025
basisopt/opt/welltemper.py
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| x = max(values[1], 1.01) | ||
| g = max(values[2], 1.01) | ||
| d = max(values[3], 1.01) |
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As these are all the same, better to make them a constant
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Cloned the even tempered Strategy and modified it to produce a well tempered Strategy. Included example file uses Psi4 as the backend to optimise the 4 parameters for a well tempered basis.
TODO:
Add some information to the docs.(Tutorial doc added)Consider adding a well tempered starting guess for a free optimisation (probably a separate PR).(Done)Get flake8p to actually run (seems to fall over on my system).(Done)