refactor HF reference config and pretrain defaults - #27
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Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #27 +/- ##
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+ Coverage 87.30% 87.36% +0.05%
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Branches 594 602 +8
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- Move HF reference settings from `system.*` to `pretrain.reference.*` so the system block stays physics-only. - Support specifying PySCF verbosity and other parameters. - Default HF is unrestricted (UHF/KUHF) unless the method selects RHF/KRHF. - Use HF distribution for pretraining by default. - Use a constant learning rate for pretraining by default. - Solid evaluation includes `reference.*` configs because HF is needed to get k-points. - Handle empty spin blocks in `slogdet` for SCF wavefunctions.
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system.*topretrain.reference.*so the system block stays physics-only.reference.*configs because HF is needed to get k-points.slogdetfor SCF wavefunctions.