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Hartree potential has small error #83

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timcallow opened this issue Aug 24, 2021 · 0 comments · Fixed by #84
Closed

Hartree potential has small error #83

timcallow opened this issue Aug 24, 2021 · 0 comments · Fixed by #84
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@timcallow
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The Hartree potential integral is performed in two parts:

Screenshot from 2021-08-24 14-29-24

In the code this is done as:

Screenshot from 2021-08-24 14-30-59

Since we have a discrete grid we need to choose where the splitting point of the Hartree integral is (ie whether to use <= or < in the above). At the moment, it seems the split is not right when considering the integral discretization. So the inequalities need to be swapped (which makes a small difference to the numerics).

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