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Bugfix: Embedded region spin and charge.#183

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MIWdlB wants to merge 38 commits intomasterfrom
pnnl
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Bugfix: Embedded region spin and charge.#183
MIWdlB wants to merge 38 commits intomasterfrom
pnnl

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@MIWdlB MIWdlB commented Sep 12, 2025

Previously, the charge and spin of the embedded region where determined by the length of the array of indices of active molecular orbitals.

This caused a problem in that inhomogeneous arrays can't be stacked in numpy, so arrays had to be made the same length.

These have been changed to boolean masks of the indices, showing true when occupied by the active/environment as appropriate.

Spin charge is now determined from the sum of these arrays, and MOs to delete are those for which the environment holds both the alpha and beta spins.

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