docs: molecular-GW benchmark findings for this code - #36
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Quote at nmom_max <= 15 (the error turns around above the conditioning minimum; no delivered-order diagnostic exposes it); nmom_max=11 is a floor at def2-TZVPP scale; even orders are bit-identical to the odd order below; one build serves every order if se_static is stored; npoints is dRPA-only (inert under dtda), -60.6 meV wrong on MgO at the default 48, and LiF has no valid npoints datum; compression='ia' applies silently unless set to None; fork-vs-baseline agreement is 3.3 ueV with the residual an eta0 algorithm difference; the MBLSE/MLSE reconstruct_moments self-check defect; and the open LiF/MgO deviation against published values at matched basis. Co-Authored-By: Claude <[email protected]> Claude-Session: https://claude.ai/code/session_01LK2cf5TpEw2JMXZ7PMaWd9
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Companion to molecular-mGW-testing#170 (and cayley-gw#55). Adds a top-level
BENCHMARK_FINDINGS.mdrecording what four weeks of benchmarking established about running this package: the quote-at-nmom_max≤15 rule and the high-order turnaround (with no delivered-order diagnostic to reveal it), nmom_max=11 as a floor at def2-TZVPP scale, odd-orders-only (even orders bit-identical), one-build-many-orders with these_staticrequirement, the npoints story (dRPA-only; −60.6 meV on MgO at the default 48; LiF has no valid datum; cost-flat so use 256), the silentcompression='ia'default, the fork-vs-baseline result with its two attribution corrections (η⁰ algorithm difference, dyson provenance), theMBLSE/MLSEreconstruct_momentsself-check defect, and the open LiF/MgO deviation against published values at matched basis.Docs-only. Written per this repo's CLAUDE.md: targeted at
origin(mkakcl) only — nothing here touches or targets BoothGroup. Since this repo is public, the note stays method-level and names no infrastructure.Generated by Claude Code