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The Hartree potential integral is performed in two parts:
In the code this is done as:
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).
The text was updated successfully, but these errors were encountered:
The Hartree potential integral is performed in two parts:
In the code this is done as:
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).The text was updated successfully, but these errors were encountered: