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Analytical charge Hessian contractions - #71
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Growl1234
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Oct 17, 2026
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- Support weighted charge Hessian contractions, making analytical DFT-D4 two-body Hessians possible.
- Reuse cached charge solutions and first derivatives without storing the full second-order response tensor.
- Fix EEQBC response terms and periodic self-image indexing.
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #71 +/- ##
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- Coverage 51.57% 30.68% -20.90%
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Files 18 2 -16
Lines 1648 176 -1472
Branches 746 72 -674
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- Hits 850 54 -796
+ Misses 390 85 -305
+ Partials 408 37 -371 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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The test failure seems to be related to mctc-lib. |
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…ge#71 Should be dropped once that PR get through review
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…ge#71 Should be dropped once that PR get through review
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…ge#71 Should be dropped once that PR get through review
awvwgk
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…main Main v0.6.0 brings the analytical charge Hessian (grimme-lab#71) and the mctc-lib Wigner-Seitz cell (grimme-lab#75), both written against the dense solve and cache_container API that this branch replaced. Port them onto the solver architecture: - get_charges(..., dqdL, cache, efield) retains the response in mchrg_cache (new dqdr field); add_charge_hessian reuses get_coulomb_derivs with the adjoint in place of the charges - add_model_hessian for EEQ and EEQ-BC on the branch cache layout (element-indexed rvdw, EEQ-BC lattice cutoff) - exact derivative of the regularised EEQ CN term in get_xvec_derivs and get_grad, as on main - use new_wignerseitz_cell from mctc-lib and drop multicharge_wignerseitz; drop the CSR-list arguments of local_charge that mctc-lib lacks - pin mctc-lib v0.7.0 and restore main's fpm.toml (mstore v0.4.0, fortitude configuration) - add main's eeqbc-response-znoh tests and the updated formamide reference; use the EEQ-BC tolerance of test_dadr also in test_dadL Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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