Fix spline extrapolation - #81
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toastedcrumpets merged 4 commits intoAug 22, 2026
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Previously the high BC value was used, which would give incorrect results unless both BCs had the same value. See dynamomd#80
The difference formula for the first derivative at the left endpoint was incorrect. Instead, use the linear coefficient of the spline polynomial over the first interval, since that is the first derivative at the low endpoint. See dynamomd#80
The formula for the first derivative at the high endpoint was incorrect, having an erroneous factor of 2 on the first term. See dynamomd#80
Extrapolations using the second derivative were missing coefficients of 0.5, resulting in incorrect values. See dynamomd#80
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LGTM, CI fails but its the constant moving target of the wheel building, so I'm happy to merge |
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Fixed several mathematical errors related to spline extrapolation:
Closes #80