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Soundness of every successful finite-budget Boys enclosure
Statement
Every call to Finite-budget certified evaluation of Boys function tables terminates after finitely many operations bounded by its declared caps. Whenever it returns success on , each returned interval contains the exact range for and has the absolute and any reported relative accuracy required by Certified special-function enclosure result. It may instead return inconclusive, domain, or range; no success for every finite input or cap is asserted.
Facts & Assumptions
Given: An invocation of Finite-budget certified evaluation of Boys function tables with finite outward interval operations. For the enclosure assertions assume its return is success; the termination argument also covers unsuccessful returns.
Finite-budget certified evaluation of Boys function tables: the branch order is Taylor for , positive midpoint for , and scaled incomplete-gamma tail for ; table values are then propagated upward or downward and interval inputs are handled by endpoint hulls.
Certified special-function enclosure result: a success interval contains the exact requested range, has radius at most the absolute tolerance, and claims relative accuracy only when zero is excluded and the relative-radius test passes.
A monotone-range Taylor remainder for small Boys arguments: in the stated monotone-term range, the Taylor partial sum plus its first omitted term encloses .
A positive midpoint enclosure for Boys functions on bounded arguments: the positive midpoint sum plus/minus encloses .
A scaled incomplete-gamma tail bound for large Boys arguments: the scaled incomplete-gamma interval contains on the large branch.
Finite certified evaluation of Gamma and a continued log-Gamma branch and Soundness of finite Gamma and log-Gamma enclosures: a successful Gamma request at a positive half-integer returns a rectangle containing that Gamma value. The finite algorithm has bounded child calls; its capped termination and soundness are supplied by the theorem.
Certified range evaluation for elementary real and complex functions, Outward-rounded operations are inclusion-isotone and enclose DAG evaluations, and Certified real elementary-function evaluations enclose their ranges: the explicitly called finite typed evaluator and outward arithmetic are sound; in particular, every finite real exponential range interval contains the exact exponential value or range supplied to it.
Boys integral, power series, recurrence, and incomplete-gamma representation: , and the upward and downward recurrences are exact for .
Upward and downward Boys recurrence error amplification bounds: every finite recurrence interval contains the target value and its radius is bounded by the propagated seed and endpoint-rounding errors.
Certified special-function enclosure result: work and precision caps are finite, and exhausting a cap returns inconclusive rather than making an uncertified claim.
Proof
If an endpoint is zero, the internal rational is exactly and its outward-rounded interval contains that value. Each positive-endpoint seed branch uses its own explicitly bound order . If the small- branch is used, [F3] encloses its Taylor sum by its first omitted term. If the positive midpoint branch is used, each exponential node is enclosed by [F7] and the quadrature remainder in [F4] encloses the integral. Thus every successful direct seed interval contains its Boys value.
In the large branch, [F6] encloses whenever its Gamma call succeeds. This target is real by the positive-real Euler integral and half-integer identity in [F8], so projection onto the real coordinate preserves its enclosure. The prescribed square roots and powers enclose the positive scaling factors by [F7], which also encloses , and [F5] bounds the omitted upper incomplete-gamma tail. Outward interval operations therefore produce a containing interval for .
For , apply the exact recurrence identities [F8] to each previously enclosed order. The outward interval expression encloses the exact affine recurrence image, and [F9] bounds the stored radius, since the procedure forms each affine endpoint exactly rationally and adds both final outward-conversion errors. Induction over the finite order count proves every entry of either accepted candidate table contains its exact Boys value.
For , [F8] makes decreasing, so its exact range lies between its endpoint values. The endpoint hull in [F1] therefore contains the entire range. The algorithm returns success only after the interval tests in [F2]; its other statuses make no success claim.
The algorithm visits only two endpoints and requested orders. Its refinement index is bounded by ; Taylor sums, midpoint panels and recurrence tables each have finite indices. More strongly, the shared counter is checked before every primitive operation and loop update, including all work inside Gamma and elementary subcalls. Every child receives the specified finite format/truncation inputs and the Gamma child additionally receives a finite work cap no larger than the remaining parent budget. Thus even a child whose complete construction would exceed that budget is interrupted with inconclusive; every branch returns a status after finitely many charged operations. No argument infers success from the size of a finite cap.
Depends on
- Certified range evaluation for elementary real and complex functions
- Outward-rounded interval, rectangle and ball operations
- Outward-rounded operations are inclusion-isotone and enclose DAG evaluations
- Finite-budget certified evaluation of Boys function tables
- Certified special-function enclosure result
- Finite certified evaluation of Gamma and a continued log-Gamma branch
- Soundness of finite Gamma and log-Gamma enclosures
- Certified real elementary-function evaluations enclose their ranges
- A monotone-range Taylor remainder for small Boys arguments
- A positive midpoint enclosure for Boys functions on bounded arguments
- A scaled incomplete-gamma tail bound for large Boys arguments
- Upward and downward Boys recurrence error amplification bounds
- Boys integral, power series, recurrence, and incomplete-gamma representation
Used by
Dependency tree · two levels
45 results within two dependency steps of this one, each drawn at its shortest distance from it. An arrow runs from a result to what uses it, so the chart reads left to right and ends at this result, which carries a heavier outline. Every node is a link to that result. Click elsewhere on the chart to enlarge it.
Sources
- Trygve Helgaker, Molecular Integral Evaluation, 10th Sostrup Summer School lecture notes (2008) (standard reference, not scraped)
- L. E. McMurchie and E. R. Davidson, One and Two Electron Integrals over Cartesian Gaussian Functions, UCRL-13791 (1976) (standard reference, not scraped)