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UCL-CCS / Nbed Public

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Fork 3
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Projected Atomic Orbitals#177

Merged

MIWdlB merged 19 commits into

masterUCL-CCS/Nbed:masterfrom

paoUCL-CCS/Nbed:paoCopy head branch name to clipboard

Aug 7, 2025

Conversation Commits19 (19)Checks Files changed

Merged

Projected Atomic Orbitals#177
MIWdlB merged 19 commits into
masterfrom
pao

Commits

Commits on Aug 1, 2025

update config from ace
MIWdlB
committed
rename enums to types in driver, and add match for virtual loc
MIWdlB
committed
pao virtual localizer
MIWdlB
committed
changelog
MIWdlB
committed
changelog should say unreleased
MIWdlB
committed
update test config
MIWdlB
committed
add pao to localization notebook but results bad??
MIWdlB
committed
rerun notebooks
MIWdlB
committed

Commits on Aug 5, 2025

change output of localizers to dataclass
MIWdlB
committed
move PAO to before scf kernel
MIWdlB
committed
simplify huzinaga scf in prep for PAO changes
MIWdlB
committed

Commits on Aug 6, 2025

add virtual projector to huzinaga for pao
MIWdlB
committed

Commits on Aug 7, 2025

restrict virtual space after huzinaga embed
MIWdlB
committed
runs but results suck
MIWdlB
committed
bug in setting dm_virt_S
MIWdlB
committed
explicit einsum for virtual projector
MIWdlB
committed
add notimplemented for pao
MIWdlB
committed
changelog
MIWdlB
committed
changelog
MIWdlB
committed

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