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Numerical Poisson solver gives wrong result in origin. #37

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tovrstra opened this issue May 28, 2016 · 0 comments
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Numerical Poisson solver gives wrong result in origin. #37

tovrstra opened this issue May 28, 2016 · 0 comments
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@tovrstra
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2.0.1

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The Poisson solver by itself works fine but the generated cubic splines make the wrong extrapolation for very small radii. They just return zero for r=0, which is wrong for l=0. A related problem is that for l>0, the IntGrid.eval_decomposition method returns NaN, which is not the correct answer in most cases.
@tovrstra tovrstra added this to the 2.0.1 milestone May 28, 2016
@tovrstra tovrstra self-assigned this May 28, 2016
@tovrstra tovrstra mentioned this issue Jun 2, 2016
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tovrstra added a commit to tovrstra/horton that referenced this issue Jun 2, 2016
@tovrstra
Fix theochem#37: New PotentialExtrapolation
6c63631 
Also a few fixes are included to avoid division by zero in
IntGrid.eval_decomposition. This commit includes tests for
the fixed bugs.
This was referenced Jun 2, 2016
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tovrstra added a commit to tovrstra/horton that referenced this issue Jun 3, 2016
@tovrstra
Fix theochem#37: New PotentialExtrapolation
bacef2d 
Also a few fixes are included to avoid division by zero in
IntGrid.eval_decomposition. This commit includes tests for
the fixed bugs.
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