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Fix fractional electrons - #271
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Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com>
marvinfriede
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Oct 6, 2026
The implicit SCF mode is correct with autograd after grimme-lab#272 but does not run under torch.func transforms; the derivative with respect to refocc is wrong since grimme-lab#271; the batched eigensolver stall is fixed for the unrolled SCF. Report sections 6 (performance), 8 (inventory) and the appendix tables are still to be refreshed. The workload script now saves after every workload. Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01J4doYYUUPZf74yA4gR3NQh
marvinfriede
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Oct 6, 2026
… wide gaps The differentiable Newton steps of the Fermi occupations drop the derivative with respect to the number of electrons when the gap is too wide to divide by the derivative of the electron count (water: about 300 kT). Since the electron count carries its graph (grimme-lab#271), the derivative with respect to element.<X>.refocc missed its second contribution (water, GFN1, dE/d refocc(H): -0.0036 instead of -0.2259). In such gaps, the occupations now get the exact linear response to the electron count (half the softmax of the tails above and of the holes below, independent of the Fermi energy). Value and all other derivatives are unchanged. Adds a finite-difference test of the refocc gradient (GFN1, GFN2; full, implicit) and updates the gap test, which encoded the old zero. Co-Authored-By: Claude Sonnet 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01J4doYYUUPZf74yA4gR3NQh
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