Improve PBC RSJK efficiency by including more works in the LR part#772
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sunqm
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May 26, 2026
sunqm
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- Using a more accurate energy-cutoff estimator to filter the diffuse orbital pairs. More diffuse-orbital pairs are evaluated using the AFT-get_jk formula.
- Fix orbital pair indexing bugs caused by the limited precision of float32 type.
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