Support an explicit frozen key on external projectors - #97
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Whether an external projector was frozen could only be expressed through the alpha bookkeeping of one particular projector-generation protocol, where a missing alpha means a pseudo-atomic orbital and is frozen. Projector tables produced outside that protocol had to invent a numeric alpha to opt out of freezing. - get_frozen_list_ext now honours an explicit boolean frozen key on each projector, taking precedence over alpha. - Tables without the new key behave exactly as before. - Add tests covering both conventions and their precedence. Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
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CI will fail until #95 merged |
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Problem
Whether an external projector is frozen can only be expressed through the
alphabookkeeping that is specific to Yuhao's projector-generation protocol via hydrogenic wavefunctions:get_frozen_list_extfreezes every entry whosealphais"UPF"or missing.However, there are many other ways one can generate external projectors, and currently they have to invent a non-
UPFalphajust to opt out of freezing.Changes
get_frozen_list_exthonours an explicit booleanfrozenkey on each projector entry, taking precedence overalpha.Testing
New unit tests cover both conventions and their precedence, including a mixed table checking the frozen indexing.