Fix some issues with DFT grids and derivatives
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The grid weights may be affected by atoms beyond their grid size.
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The grid derivatives (with rotational invariance) are affected by all atoms.
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The rotational invariance correction had the wrong sign.
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The rotational invariance correction had the wrong factor for U-DFT (and MCPDFT).
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Documentation updated or not needed. -
Test created or not needed. -
Attribution in source files and CONTRIBUTORS.md
updated if necessary.
Edited by Jellby