Numerical Linear Algebra
where the algebra stops being the arithmetic
Concept

Gram matrix — where it appears

The matrix AᵀA of inner products of a matrix's columns, whose condition number is the square of the original's. Forming it is the mistake the least-squares field is organised around: it is cheap, it is symmetric, and it squares the condition number of the problem it came from.

Named by 9 essays across 5 fields — each of them below, with the objects they name alongside it.

A = H8 · κ = 1.5·10¹⁰ · both factorisations reconstruct A to 6·10⁻¹⁷the diagonal is 1 in both — every column is a unit vector either way1.000000000001.000000000001.000000000001.000000000001.00000.002-0.002000001.0000.125-0.13300000.0020.1251.000-1.0000000-0.002-0.133-1.0001.000classical Gram–Schmidt1.000000000001.000000000001.000000000001.000000000001.000000000001.000000000001.000000000001.000Householderclassical ‖QᵀQ − I‖1.4Householder ‖QᵀQ − I‖1.4·10⁻¹⁵largest off-diagonal 1 against 3.1·10⁻¹⁶length is not angle

Orthogonal is a number

"Q is orthogonal" is a claim about a measurable quantity, ‖QᵀQ − I‖, and on the eight-by-eight Hilbert matrix two standard algorithms return 10⁻¹⁵ and 1 for it. The one that returns 1 still reconstructs the matrix perfectly, which is why nothing warns you.

orthogonality · Orthogonality everything Ax can reachb = (1.1, 0.4, 1.5)Ax, the closest reachable pointr = b − Ax‖Aᵀr‖ / (‖A‖‖r‖)1.7·10⁻¹⁶‖b‖² − ‖Ax‖² − ‖r‖²1.3·10⁻¹⁵‖r‖1.3200 random nearby points of the plane were tried; none is closer.a 3×2 system, Householder QRperpendicularity is checked

The projection and the right angle

The least-squares solution is the one whose residual is perpendicular to everything the columns can reach. That is not a mnemonic — it is an equation, Aᵀr = 0, and the computed answer satisfies it to 10⁻¹⁶.

leastsquares · Least-squares 10⁻⁸10⁻⁷10⁻⁶10⁻⁵10⁻⁴10⁻³10⁻²10⁻¹10⁻⁹10⁻⁷10⁻⁵10⁻³10⁻¹10¹ε in Läuchli's matrix (smaller ε, larger κ)relative error in the coefficientsAᵀA exactly singularnormal equationsQRκ from 1.7·10⁸ to 17the cliff is at √u = 2.4·10⁻⁴

The road that squares the problem

The normal equations are the first method every course teaches and the method no library uses. Forming AᵀA squares the condition number, and below ε = √u it does not degrade — it produces a matrix that is exactly singular, from data that was perfectly usable.

leastsquares · Normal equations 12345678910⁻¹⁰10⁻⁸10⁻⁶10⁻⁴10⁻²1rank k of the approximation‖A − Aₖ‖measured, 2-normσₖ₊₁, from theorymeasured, Frobeniusthe first two agreeto 4.3·10⁻⁹worst |‖A−Aₖ‖₂ − σₖ₊₁| / σₖ₊₁4.3·10⁻⁹worst Frobenius discrepancy4.3·10⁻⁹κ = 10⁹; 30 random rank-3 matrices, none closerthe error is σₖ₊₁

The best approximation there is

The error of the best rank-k approximation is not bounded by the next singular value. It is equal to it. That is an unusually sharp theorem, and it makes the theorem itself usable as an independent check on the computation.

spectra · SVD 10²10³10⁴10⁵10⁶10⁷10⁸10⁻¹⁴10⁻¹¹10⁻⁸10⁻⁵10⁻²condition number‖QᵀQ − I‖one passsweeptwicetreewhat the second pass removesfitted slope, one pass2fitted slope, two passes0.96rounds, two passes6rounds, the sweep24one pass squares the condition numberand two do not

Doing it twice

Cholesky QR squares the condition number — a fitted slope of 1.95 in κ against the Householder sweep's 1.00. Run the identical routine a second time on the Q it returned and the slope is 0.93, the orthogonality is at or below the sweep's at every κ, and the price is one more all-reduce.

cost · Communication -12-11-10-9-8024681012log₁₀ of how nearly dependent the columns areverdicts that disagreed, of 40724103which one is correctmatrices tested200verdicts disagreed26fused was right9unfused was right17lower part: thefused build was righta sign has no last digitso a verdict has nowhere to hide

A matrix that is definite on one machine

Two hundred Gram matrices, two conforming builds, and twenty-six of them get different answers to "is this positive definite". The exact verdict, from determinants in BigInt rationals, says the fused build is right nine times and the other one seventeen.

machine · Fma contraction 13579111310⁻¹⁴10⁻¹¹10⁻⁸10⁻⁵10⁻²10¹index ksingular valueσ₁ · 10⁻¹⁴, the thresholdone matrix, three rankspartitionings7lowest rank10highest rank12threshold7.3·10⁻¹⁴σ₁7.3the curves separate in the noiseand the threshold is drawn through it

A rank that depends on the thread count

One 60 × 14 matrix, one threshold, seven partitionings of the inner products that build its Gram matrix — and numerical ranks of 12, 12, 12, 10, 10, 11 and 11. Not a digit of an answer: the number of columns a model built from this matrix would have.

machine · Rank 110¹-101pieces the inner product was summed inqᵢᵀqⱼ ÷ 2.78·10⁻¹⁷the true valuethe norm and its partsdistinct values5of runs10pairs with no fixed sign125of pairs1128κ of this inner product1.1·10¹⁷‖QᵀQ − I‖ moves by1the aggregate is stableand no entry of it is

An inner product with no fixed sign

‖QᵀQ − I‖ is how this site turns "orthogonal" into a number, and across ten partitionings it moves by 2.4%. The entries it is built from are not so lucky: 125 of the 1,128 off-diagonal pairs take both signs, and one of them takes five different values including zero.

machine · Orthogonality ‖QᵀQ − I‖ of the implied Qκ = 10⁸, Cholesky0.37κ = 10⁸, sweep8.5·10⁻⁹κ = 10¹⁰, Cholesky1.3κ = 10¹⁰, sweep3·10⁻⁷κ = 3·10¹⁰, Choleskyrefusedκ = 3·10¹⁰, sweep6.7·10⁻⁶κ = 10¹², Cholesky1.5κ = 10¹², sweep1.4·10⁻⁴the safe run is the one that failsrefusals in the range1wholly non-orthogonal returns2the pivot it refused on-6.5·10⁻¹⁷one of these outcomes is safeand it is the refusal

The licence is not the boundary

Cholesky QR is licensed by κ²u ≪ 1, which reaches equality at κ = 9.5·10⁷ in double precision. At 10⁸ the factor it returns is already 0.37 away from orthogonal, and it goes on returning factors as far as 10¹³ — refusing at scattered condition numbers in between, at different ones for eight columns and for six.

machine · Algorithm selection

Named alongside it

The objects these essays reach for when they reach for this one.

Normal equationsCondition numberCondition squaringOrthogonalityHouseholder reflectionLoss of orthogonalityOrthogonality lossPositive definiteReduction orderResidualRun-to-run variationSingular values

All concepts