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Finite-budget undamped self-consistent projector iteration
Definition
Input: , a response matrix map and its occupied projector map from The occupied-projector response map on its strict-gap domain, an invariant set , an initial projector , a required gap , residual tolerance , update budget , and a Hermitian eigensolver. On each input the eigensolver must return either a certified ascending eigenvalue list and, when the gap is strict, the corresponding occupied projector , or a failure to certify the spectrum; assume whenever and its gap is at least . Use the Frobenius metric and the fixed-point interface of Fixed-point iteration with a residual stop and finite budget.
For :
- Call the eigensolver on . If it fails to certify the ordered spectrum, return . If the certified gap satisfies , return .
- Set to the returned occupied projector and compute . If , return .
- If , return . Otherwise set and continue.
It reports a residual stopping status, gap loss, eigensolver failure, or budget exhaustion separately. A finite budget does not guarantee that the residual tolerance will be met, and the definition asserts no convergence from damping or from a positive gap alone.
Depends on
Used by
Dependency tree · two levels
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Sources
- Eric Cancès and Claude Le Bris, On the convergence of SCF algorithms for the Hartree-Fock equations, §2.2 (standard reference, not scraped)