Repair an ill-conditioned overlap band-postprocessing workflow
Repair an ill-conditioned overlap band-postprocessing workflow: a task in SWE-bench-Science (Harbor dataset). A materials post-processing workflow uses the supplied scientific package to compute band energies for a non-orthogonal tight-binding model. The input matrices are Hermitian and represent…
The task
A materials post-processing workflow uses the supplied scientific package to compute band energies for a non-orthogonal tight-binding model. The input matrices are Hermitian and represent a valid inference-time case where the overlap basis contains nearly redundant modes. The workflow should still return finite,…
Part of OpenMOSS-Team/SWE-bench-Science.