40524387567
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Ran 27 Oct 2026 02:47PM UTC

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Committed 27 Oct 2026 02:46PM UTC coverage: 91.265% (+0.5%) from 90.743%

Build # 40524387567

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push

github

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web-flow

Commit Message

Document that sci_solver receives sorted CI strings (#423)

diagonalize_fermionic_hamiltonian has always sorted the CI strings of each
subspace before calling sci_solver, in _apply_shape_constraints, but the
sci_solver contract never said so.  A solver that maps a flat eigenvector
back onto determinants depends on that order.  The Fulqrum guide already
relies on it: it reshapes the eigenvector against its own sorted basis, and
is correct only because the strings arrive sorted.

Make the ordering part of the documented interface so a solver can rely on
it, and add tests that pin it.  The existing suite does notice when the sort
is removed, but only as numerical drift -- a spin_square mismatch in the third
decimal place and an energy-ordering assertion -- which is indistinguishable
from the seed sensitivity those tests already carry.

Also document the ordering as a precondition of solve_sci and
solve_sci_batch, which take ci_strings directly.  PySCF's selected_ci
locates excitations by binary search, so unsorted strings there give a
variationally wrong energy with no error raised.

Assisted-by: Claude Opus 5

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700 of 767 relevant lines covered (91.26%)

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ID	Job ID	Ran	Files	Coverage
1	40524387567.1	27 Oct 2026 02:47PM UTC	7	91.26	GitHub Action Run

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