Work around numerical instability of the mio N example#93
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vanderhe wants to merge 1 commit intodftbplus:mainfrom
Open
Work around numerical instability of the mio N example#93vanderhe wants to merge 1 commit intodftbplus:mainfrom
vanderhe wants to merge 1 commit intodftbplus:mainfrom
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bhourahine
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Aug 24, 2024
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bhourahine
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Seems OK, but would be better to switch to something algorithmically more robust.
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Yeah, this PR does not really qualify as a fix. Strictly spoken is not even the mio nitrogen anymore, but what can you do... |
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@vanderhe did you get any success in trying to make the change numerically smaller? |
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This slight change is enough to work around the numerical instabilities encountered for the nitrogen STO basis of the mio example. In fact, it is even closer to the geometric series
(0.5000 1.2051 2.9044 7.0000)suggested byskexp.Difference to the original
slateratombinary (+original exponents), as reported byskdiff:Difference to the original
slateratombinary (+updated exponents), as reported byskdiff:Closes #92 (not really a fix though).