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Projected Atomic Orbitals#177

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MIWdlB merged 19 commits intomasterfrom
pao
Aug 7, 2025
Merged

Projected Atomic Orbitals#177
MIWdlB merged 19 commits intomasterfrom
pao

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@MIWdlB MIWdlB commented Aug 1, 2025

Adds virtual localization with Projected Atomic Orbitals #175

  • PAOLocalizer(VirtualLocalizer) class
  • VirtualLocalizerTypes enum to be used as config under virtual_localization in analogy to OccupiedLocalizerTypes and config.localization.
  • Updates the Localization example notebook with theory and demo of PAO.

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@MIWdlB MIWdlB self-assigned this Aug 1, 2025
@MIWdlB MIWdlB added the enhancement New feature or request label Aug 1, 2025
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MIWdlB commented Aug 7, 2025

Ended up with terrible bloat on this PR, so pulling it in now before it's unmanagable.

@MIWdlB MIWdlB merged commit 2061f52 into master Aug 7, 2025
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