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Fix some issues with DFT grids and derivatives

Jellby requested to merge gridfix into master

  • The grid weights may be affected by atoms beyond their grid size.

  • The grid derivatives (with rotational invariance) are affected by all atoms.

  • The rotational invariance correction had the wrong sign.

  • The rotational invariance correction had the wrong factor for U-DFT (and MCPDFT).

  • Documentation updated or not needed.

  • Test created or not needed.

  • Attribution in source files and CONTRIBUTORS.md updated if necessary.

Edited by Jellby

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