COMPACT NUMERICAL

METHODS
FOR COMPUTERS
linear algebra and
function minimisation
Second Edition

J C NASH

Adam Hilger, Bristol and New York

Copyright © 1979, 1990 J C Nash
All rights reserved. No part of this publication may be reproduced, stored in a retrieval system
or transmitted in any form or by any means, electronic, mechanical, photocopying or
otherwise, without the prior permission of the publisher. Multiple copying is only permitted
under the terms of the agreement between the Committee of Vice-Chancellors and Principals
and the Copyright Licensing Agency.
British Library Cataloguing in Publication Data
Nash, J. C.
Compact numerical methods for computers: linear algebra
and function minimisation - 2nd ed.
1!. Numerical analysis. Applications of microcomputer &
minicomputer systems. Algorithms
I. Title
519.4

ISBN 0-85274-318-1
ISBN 0-85274-319-X (pbk)
ISBN 0-7503-0036-1 (5¼" IBM disc)
ISBN 0-7503-0043-4 (3½" IBM disc)

Library of Congress Cataloging-in-Publication Data are available

First published, 1979

Reprinted, 1980
Second edition, 1990
Published under the Adam Hilger imprint by IOP Publishing Ltd
Techno House, Redcliffe Way, Bristol BSl 6NX, England
335 East 45th Street, New York, NY 10017-3483, USA
Filmset by Bath Typesetting Ltd, Bath, Avon
Printed in Great Britain by Page Bros (Norwich) Ltd
 CONTENTS

Preface to the Second Edition ix

Preface to the First Edition xi

1. A STARTING POINT 1
1.1. Purpose and scope 1
1.2. Machine characteristics 3
1.3. Sources of programs 9
1.4. Programming languages used and structured programming 11
1.5. Choice of algorithms 13
1.6. A method for expressing algorithms 15
1.7. General notation 17
1.8. Software engineering issues 17

2. FORMAL PROBLEMS IN LINEAR ALGEBRA 19

2.1. Introduction 19
2.2. Simultaneous linear equations 19
2.3. The linear least-squares problem 21
2.4. The inverse and generalised inverse of a matrix 24
2.5. Decompositions of a matrix 26
2.6. The matrix eigenvalue problem 28

3. THE SINGULAR-VALUE DECOMPOSITION AND ITS USE

TO SOLVE LEAST-SQUARES PROBLEMS 30
3.1. Introduction 30
3.2. A singular-value decomposition algorithm 31
3.3. Orthogonalisation by plane rotations 32
3.4. A fine point 35
3.5. An alternative implementation of the singular-value decomposi-
tion 38
3.6. Using the singular-value decomposition to solve least-squares
problems 40

4. HANDLING LARGER PROBLEMS 49

4.1. Introduction 49
4.2. The Givens’ reduction 49
4.3. Extension to a singular-value decomposition 54
4.4. Some labour-saving devices 54
4.5. Related calculations 63

5. SOME COMMENTS ON THE FORMATION OF THE CROSS-

PRODUCTS MATRIX ATA 66

v
vi Compact numerical methods for computers
6. LINEAR EQUATIONS-A DIRECT APPROACH 72
6.1. Introduction 72
6.2. Gauss elimination 72
6.3. Variations on the theme of Gauss elimination 80
6.4. Complex systems of equations 82
6.5. Methods for special matrices 83

7. THE CHOLESKI DECOMPOSITION 84

7.1. The Choleski decomposition 84
7.2. Extension of the Choleski decomposition to non-negative defi-
nite matrices 86
7.3. Some organisational details 90

8. THE SYMMETRIC POSITIVE DEFINITE MATRIX AGAIN 94

8.1. The Gauss-Jordan reduction 94
8.2. The Gauss-Jordan algorithm for the inverse of a symmetric
positive definite matrix 97

9. THE ALGEBRAIC EIGENVALUE PROBLEM 102

9.1. Introduction 102
9.2. The power method and inverse iteration 102
9.3. Some notes on the behaviour of inverse iteration 108
9.4. Eigensolutions of non-symmetric and complex matrices 110

10. REAL SYMMETRIC MATRICES 119

10.1. The eigensolutions of a real symmetric matrix 119
10.2. Extension to matrices which are not positive definite 121
10.3. The Jacobi algorithm for the eigensolutions of a real symmetric
matrix 126
10.4. Organisation of the Jacobi algorithm 128
10.5. A brief comparison of methods for the eigenproblem of a real
symmetric matrix 133

11. THE GENERALISED SYMMETRIC MATRIX EIGENVALUE

PROBLEM 135

12. OPTIMISATION AND NONLINEAR EQUATIONS 142

12.1. Formal problems in unconstrained optimisation and nonlinear
equations 142
12.2. Difficulties encountered in the solution of optimisation and
nonlinear-equation problems 146

13. ONE-DIMENSIONAL PROBLEMS 148

13.1. Introduction 148
13.2. The linear search problem 148
13.3. Real roots of functions of one variable 160
 Contents vii
14. DIRECT SEARCH METHODS 168
14.1. The Nelder-Mead simplex search for the minimum of a
function of several parameters 168
14.2. Possible modifications of the Nelder-Mead algorithm 172
14.3. An axial search procedure 178
14.4. Other direct search methods 182
15. DESCENT TO A MINIMUM I: VARIABLE METRIC
ALGORITHMS 186
15.1. Descent methods for minimisation 186
15.2. Variable metric algorithms 187
15.3. A choice of strategies 190
16. DESCENT TO A MINIMUM II: CONJUGATE GRADIENTS 197
16.1. Conjugate gradients methods 197
16.2. A particular conjugate gradients algorithm 198
17. MINIMISING A NONLINEAR SUM OF SQUARES 207
17.1. Introduction 207
17.2. Two methods 208
17.3. Hartley’s modification 210
17.4. Marquardt’s method 211
17.5. Critique and evaluation 212
17.6. Related methods 215
18. LEFT-OVERS 218
18.1. Introduction 218
18.2. Numerical approximation of derivatives 218
18.3. Constrained optimisation 221
18.4. A comparison of function minimisation and nonlinear least-
squares methods 226
19. THE CONJUGATE GRADIENTS METHOD APPLIED TO
PROBLEMS IN LINEAR ALGEBRA 234
19.1. Introduction 234
19.2. Solution of linear equations and least-squares problems by
conjugate gradients 235
19.3. Inverse iteration by algorithm 24 241
19.4. Eigensolutions by minimising the Rayleigh quotient 243

APPENDICES 253
1. Nine test matrices 253
2. List of algorithms 255
3. List of examples 256
4. Files on the software diskette 258

BIBLIOGRAPHY 263

INDEX 271
 PREFACE TO THE SECOND EDITION

The first edition of this book was written between 1975 and 1977. It may come as a
surprise that the material is still remarkably useful and applicable in the solution of
numerical problems on computers. This is perhaps due to the interest of researchers
in the development of quite complicated computational methods which require
considerable computing power for their execution. More modest techniques have
received less time and effort of investigators. However, it has also been the case that
the algorithms presented in the first edition have proven to be reliable yet simple.
The need for simple, compact numerical methods continues, even as software
packages appear which relieve the user of the task of programming. Indeed, such
methods are needed to implement these packages. They are also important when
users want to perform a numerical task within their own programs.
The most obvious difference between this edition and its predecessor is that the
algorithms are presented in Turbo Pascal, to be precise, in a form which will operate
under Turbo Pascal 3.01a. I decided to use this form of presentation for the following
reasons:

(i) Pascal is quite similar to the Step-and-Description presentation of algorithms

used previously;
(ii) the codes can be typeset directly from the executable Pascal code, and the
very difficult job of proof-reading and correction avoided;
(iii) the Turbo Pascal environment is very widely available on microcomputer
systems, and a number of similar systems exist.

Section 1.6 and appendix 4 give some details about the codes and especially the
driver and support routines which provide examples of use.
The realization of this edition was not totally an individual effort. My research
work, of which this book represents a product, is supported in part by grants from
the Natural Sciences and Engineering Research Council of Canada. The Mathema-
tics Department of the University of Queensland and the Applied Mathematics
Division of the New Zealand Department of Scientific and Industrial Research
provided generous hospitality during my 1987-88 sabbatical year, during which a
great part of the code revision was accomplished. Thanks are due to Mary Walker-
Smith for reading early versions of the codes, to Maureen Clarke of IOP Publishing
Ltd for reminders and encouragement, and to the Faculty of Administration of the
University of Ottawa for use of a laser printer to prepare the program codes. Mary
Nash has been a colleague and partner for two decades, and her contribution to this
project in many readings, edits, and innumerable other tasks has been a large one.
In any work on computation, there are bound to be errors, or at least program

ix
x Compact numerical methods for computers
structures which operate in unusual ways in certain computing environments. I
encourage users to report to me any such observations so that the methods may be
improved.

J. C. Nash
Ottawa, 12 June 1989
 PREFACE TO THE FIRST EDITION

This book is designed to help people solve numerical problems. In particular, it is

directed to those who wish to solve numerical problems on ‘small’ computers, that
is, machines which have limited storage in their main memory for program and
data. This may be a programmable calculator-even a pocket model-or it may
be a subsystem of a monster computer. The algorithms that are presented in the
following pages have been used on machines such as a Hewlett-Packard 9825
programmable calculator and an IBM 370/168 with Floating Point Systems Array
Processor. That is to say, they are designed to be used anywhere that a problem
exists for them to attempt to solve. In some instances, the algorithms will not be
as efficient as others available for the job because they have been chosen and
developed to be ‘small’. However, I believe users will find them surprisingly
economical to employ because their size and/or simplicity reduces errors and
human costs compared with equivalent ‘larger’ programs.
Can this book be used as a text to teach numerical methods? I believe it can.
The subject areas covered are, principally, numerical linear algebra, function
minimisation and root-finding. Interpolation, quadrature and differential equa-
tions are largely ignored as they have not formed a significant part of my own
work experience. The instructor in numerical methods will find perhaps too few
examples and no exercises. However, I feel the examples which are presented
provide fertile ground for the development of many exercises. As much as
possible, I have tried to present examples from the real world. Thus the origins of
the mathematical problems are visible in order that readers may appreciate that
these are not merely interesting diversions for those with time and computers
available.
Errors in a book of this sort, especially in the algorithms, can depreciate its
value severely. I would very much appreciate hearing from anyone who discovers
faults and will do my best to respond to such queries by maintaining an errata
sheet. In addition to the inevitable typographical errors, my own included, I
anticipate that some practitioners will take exception to some of the choices I
have made with respect to algorithms, convergence criteria and organisation of
calculations. Out of such differences, I have usually managed to learn something
of value in improving my subsequent work, either by accepting new ideas or by
being reassured that what I was doing had been through some criticism and had
survived.
There are a number of people who deserve thanks for their contribution to this
book and who may not be mentioned explicitly in the text:
(i) in the United Kingdom, the many members of the Numerical Algorithms
Group, of the Numerical Optimization Centre and of various university depart-
ments with whom I discussed the ideas from which the algorithms have con-
densed;

xi
xii Compact numerical methods for computers
(ii) in the United States, the members of the Applied Mathematics Division of the
Argonne National Laboratory who have taken such an interest in the algorithms,
and Stephen Nash who has pointed out a number of errors and faults; and
(iii) in Canada, the members of the Economics Branch of Agriculture Canada for
presenting me with such interesting problems to solve, Kevin Price for careful and
detailed criticism, Bob Henderson for trying out most of the algorithms, Richard
Wang for pointing out several errors in chapter 8, John Johns for trying (and
finding errors in) eigenvalue algorithms, and not least Mary Nash for a host of
corrections and improvements to the book as a whole.
It is a pleasure to acknowledge the very important roles of Neville Goodman
and Geoff Amor of Adam Hilger Ltd in the realisation of this book.

J. C. Nash
Ottawa, 22 December 1977
 Chapter 1

A STARTING POINT

1.1. PURPOSE AND SCOPE

This monograph is written for the person who has to solve problems with (small)
computers. It is a handbook to help him or her obtain reliable answers to specific
questions, posed in a mathematical way, using limited computational resources.
To this end the solution methods proposed are presented not only as formulae but
also as algorithms, those recipes for solving problems which are more than merely
a list of the mathematical ingredients.
There has been an attempt throughout to give examples of each type of
calculation and in particular to give examples of cases which are prone to upset
the execution of algorithms. No doubt there are many gaps in the treatment
where the experience which is condensed into these pages has not been adequate
to guard against all the pitfalls that confront the problem solver. The process of
learning is continuous, as much for the teacher as the taught. Therefore, the user
of this work is advised to think for him/herself and to use his/her own knowledge and
familiarity of particular problems as much as possible. There is, after all, barely a
working career of experience with automatic computation and it should not seem
surprising that satisfactory methods do not exist as yet for many problems. Through-
out the sections which follow, this underlying novelty of the art of solving numerical
problems by automatic algorithms finds expression in a conservative design policy.
Reliability is given priority over speed and, from the title of the work, space
requirements for both the programs and the data are kept low.
Despite this policy, it must be mentioned immediately and with some
emphasis that the algorithms may prove to be surprisingly efficient from a
cost-of-running point of view. In two separate cases where explicit comparisons
were made, programs using the algorithms presented in this book cost less to
run than their large-machine counterparts. Other tests of execution times for
algebraic eigenvalue problems, roots of a function of one variable and function
minimisation showed that the eigenvalue algorithms were by and large ‘slower’
than those recommended for use on large machines, while the other test problems
were solved with notable efficiency by the compact algorithms. That ‘small’
programs may be more frugal than larger, supposedly more efficient, ones based
on different algorithms to do the same job has at least some foundation in the way
today’s computers work.
Since the first edition of this work appeared, a large number and variety of
inexpensive computing machines have appeared. Often termed the ‘microcomputer
revolution’, the widespread availability of computing power in forms as diverse as
programmable calculators to desktop workstations has increased the need for
1
2 Compact numerical methods for computers
suitable software of all types. including numerical methods. The present work is
directed at the user who needs, for whatever reason, to program a numerical method
to solve a problem. While software packages and libraries exist to provide for the
solution of numerical problems, financial, administrative or other obstacles may
render their use impossible or inconvenient. For example, the programming tools
available on the chosen computer may not permit the packaged software to be used.
Firstly, most machines are controlled by operating systems which control (and
sometimes charge for) the usage of memory, storage, and other machine resources. In
both compilation (translation of the program into machine code) and execution, a
smaller program usually will make smaller demands on resources than a larger one.
On top of this, the time of compilation is usually related to the size of the source
code.
Secondly, once the program begins to execute, there are housekeeping operations
which must be taken care of:
(i) to keep programs and data belonging to one task or user separate from those
belonging to others in a time-sharing environment, and
(ii) to access the various parts of the program and data within the set of
resources allocated to a single user.
Studies conducted some years ago by Dr Maurice Cox of the UK National
Physical Laboratory showed that (ii) requires about 90% of the time a computer
spends with a typical scientific computation. Only about 10% of the effort goes to
actual arithmetic. This mix of activity will vary greatly with the machine and problem
under consideration. However, it is not unreasonable that a small program can use
simpler structures, such as address maps and decision tables, than a larger routine. It
is tempting to suggest that the computer may be able to perform useful work with a
small program while deciding what to do with a larger one. Gathering specific
evidence to support such conjectures requires the fairly tedious work of benchmark-
ing. Moreover, the results of the exercise are only valid as long as the machine,
operating system, programming language translators and programs remain
unchanged. Where performance is critical, as in the case of real-time computations,
for example in air traffic control, then benchmarking will be worthwhile. In other
situations, it will suffice that programs operate correctly and sufficiently quickly that
the user is not inconvenienced.
This book is one of the very few to consider algorithms which have very low
storage requirements. The first edition appeared just as programmable calculators
and the first microcomputers were beginning to make their presence felt. These
brought to the user’s desk a quantum improvement in computational power.
Comparisons with the earliest digital computers showed that even a modest micro-
computer was more powerful. It should be noted, however, that the programmer did
not have to handle all the details of arithmetic and data storage, as on the early
computers, thanks to the quick release of programming language translators. There
is unfortunately still a need to be vigilant for errors in the floating-point arithmetic
and the special function routines. Some aids to such checking are mentioned later in
§1.2.
Besides the motivation of cost savings or the desire to use an available and
 A starting point 3
possibly under-utilised small computer, this work is directed to those who share
my philosophy that human beings are better able to comprehend and deal with
small programs and systems than large ones. That is to say, it is anticipated that
the costs involved in implementing, modifying and correcting a small program will
be lower for small algorithms than for large ones, though this comparison will
depend greatly on the structure of the algorithms. By way of illustration, I
implemented and tested the eigenvalue/vector algorithm (algorithm 13) in under
half an hour from a 10 character/second terminal in Aberystwyth using a Xerox
Sigma 9 computer in Birmingham. The elapsed time includes my instruction in the
use of the system which was of a type I had not previously encountered. I am
grateful to Mrs Lucy Tedd for showing me this system. Dr John Johns of the
Herzberg Institute of Astrophysics was able to obtain useful eigensolutions from
the same algorithm within two hours of delivery of a Hewlett-Packard 9825
programmable calculator. He later discovered a small error in the prototype of
the algorithm.
The topics covered in this work are numerical linear algebra and function
minimisation. Why not differential equations? Quite simply because I have had
very little experience with the numerical solution of differential equations except
by techniques using linear algebra or function minimisation. Within the two broad
areas, several subjects are given prominence. Linear equations are treated in
considerable detail with separate methods given for a number of special situations.
The algorithms given here are quite similar to those used on larger machines. The
algebraic eigenvalue problem is also treated quite extensively, and in this edition, a
method for complex matrices is included. Computing the eigensolutions of a general
square matrix is a problem with many inherent difficulties, but we shall not dwell on
these at length.
Constrained optimisation is still a topic where I would be happier to offer more
material, but general methods of sufficient simplicity to include in a handbook of this
sort have eluded my research efforts. In particular, the mathematical programming
problem is not treated here.
Since the aim has been to give a problem-solving person some tools with which
to work, the mathematical detail in the pages that follow has been mostly confined
to that required for explanatory purposes. No claim is made to rigour in any
‘proof’, though a sincere effort has been made to ensure that the statement of
theorems is correct and precise.

1.2. MACHINE CHARACTERISTICS

In the first edition, a ‘small computer’ was taken to have about 6000 characters of
main memory to hold both programs and data. This logical machine, which might be
a part of a larger physical computer, reflected the reality facing a quite large group of
users in the mid- to late-1970s.
A more up-to-date definition of ‘small computer’ could be stated, but it is not
really necessary. Users of this book are likely to be those scientists, engineers, and
statisticians who must, for reasons of financial or administrative necessity or
convenience, carry out their computations in environments where the programs
4 Compact numerical methods for computers
cannot be acquired simply and must, therefore, be written in-house. There are also a
number of portable computers now available. This text is being entered on a Tandy
Radio Shack TRS-80 Model 100, which is only the size of a large book and is
powered by four penlight batteries.
Users of the various types of machines mentioned above often do not have much
choice as to the programming tools available. On ‘borrowed’ computers, one has to
put up with the compilers and interpreters provided by the user who has paid for the
resource. On portables, the choices may be limited by the decisions of the manufac-
turer. In practice, I have, until recently, mostly programmed in BASIC, despite its
limitations, since it has at least been workable on most of the machines available to
me.
Another group of users of the material in this book is likely to be software
developers. Some scenarios which have occurred are:
—software is being developed in a particular computing environment (e.g. LISP
for artificial intelligence) and a calculation is required for which suitable off-the-shelf
routines are not available;
—standard routines exist but when linked into the package cause the executable
code to be too large for the intended disk storage or memory;
—standard routines exist, but the coding is incompatible with the compiler or
interpreter at hand.
It is worth mentioning that programming language standards have undergone
considerable development in the last decade. Nevertheless, the goal of portable
source codes of numerical methods is still only won by careful and conservative
programming practices.
Because of the emphasis on the needs of the user to program the methods, there is
considerable concern in this book to keep the length and complexity of the
algorithms to a minimum. Ideally, I like program codes for the algorithms to be no
longer than a page of typed material, and at worse, less than three pages. This makes
it feasible to implement the algorithms in a single work session. However, even this
level of effort is likely to be considered tedious and it is unnecessary if the code can be
provided in a suitable form. Here we provide source code in Turbo Pascal for the
algorithms in this book and for the driver and support routines to run them (under
Turbo Pascal version 3.01a).
The philosophy behind this book remains one of working with available tools
rather than complaining that better ones exist, albeit not easily accessible. This
should not lead to complacency in dealing with the machine but rather to an active
wariness of any and every feature of the system. A number of these can and should be
checked by using programming devices which force the system to reveal itself in spite
of the declarations in the manual(s). Others will have to be determined by exploring
every error possibility when a program fails to produce expected results. In most
cases programmer error is to blame, but I have encountered at least one system error
in each of the systems I have used seriously. For instance, trigonometric functions are
usually computed by power series approximation. However, these approximations
have validity over specified domains, usually [0, π /2] or [0, π /2] (see Abramowitz and
Stegun 1965, p 76). Thus the argument of the function must first be transformed to
 A starting point 5
bring it into the appropriate range. For example
sin( π – φ ) = sin (1.1)
or
sin( π /2 – φ ) = cos (1.2)
Unless this range reduction is done very carefully the results may be quite
unexpected. On one system, hosted by a Data General NOVA, I have observed
that the sine of an angle near π and the cosine of an angle near π/2 were both
computed as unity instead of a small value, due to this type of error. Similarly, on
some early models of Hewlett- Packard pocket calculators, the rectangular-to-polar
coordinate transformation may give a vector 180° from the correct direction. (This
appears to have been corrected now.)
Testing the quality of the floating-point arithmetic and special functions is
technically difficult and tedious. However, some developments which aid the user
have been made by public-spirited scientists. Of these, I consider the most worthy
example to be PARANOIA, a program to examine the floating-point arithmetic
provided by a programming language translator. Devised originally by Professor W
Kahan of the University of California, Berkeley, it has been developed and distri-
buted in a number of programming languages (Karpinski 1985). Its output is
didactic, so that one does not have to be a numerical analyst to interpret the results. I
have used the BASIC, FORTRAN, Pascal and C versions of PARANOIA, and have seen
reports of Modula-2 and ADA®† versions.
In the area of special functions, Cody and Waite (1980) have devised software to
both calculate and test a number of the commonly used transcendental functions
(sin, cos, tan, log, exp, sqrt, xy). The ELEFUNT testing software is available in their
book, written in FORTRAN. A considerable effort would be needed to translate it into
other programming languages.
An example from our own work is the program DUBLTEST, which is designed to
determine the precision to which the standard special functions in BASIC are
computed (Nash and Walker-Smith 1987). On the IBM PC, many versions of
Microsoft BASIC (GWBASIC, BASICA) would only compute such functions in single
precision, even if the variables involved as arguments or results were double
precision. For some nonlinear parameter estimation problems, the resulting low
precision results caused unsatisfactory operation of our software.
Since most algorithms are in some sense iterative, it is necessary that one has
some criterion for deciding when sufficient progress has been made that the
execution of a program can be halted. While, in general, I avoid tests which
require knowledge of the machine, preferring to use the criterion that no progress
has been made in an iteration, it is sometimes convenient or even necessary to
employ tests involving tolerances related to the structure of the computing device
at hand.
The most useful property of a system which can be determined systematically is
the machine precision. This is the smallest number, eps, such that
1+eps>1 (1.3)
† ADA is a registered name of the US Department of Defense.
6 Compact numerical methods for computers
within the arithmetic of the system. Two programs in FORTRAN for determining the
machine precision, the radix or base of the arithmetic, and machine rounding or
truncating properties have been given by Malcolm (1972). The reader is cautioned
that, since these programs make use of tests of conditions like (1.3), they may be
frustrated by optimising compilers which are able to note that (1.3) in exact
arithmetic is equivalent to
eps>0. (1.4)
Condition (1.4) is not meaningful in the present context. The Univac compilers
have acquired some notoriety in this regard, but they are by no means the only
offenders.
To find the machine precision and radix by using arithmetic of the computer
itself, it is first necessary to find a number q such that (1 + q ) and q are
represented identically, that is, the representation of 1 having the same exponent
as q has a digit in the (t + 1)th radix position where t is the number of radix digits
in the floating-point mantissa. As an example, consider a four decimal digit
machine. If q = 10,000 or greater, then q is represented as (say)
0.1 * 1E5
while 1 is represented as
0·00001 * 1E5.
The action of storing the five-digit sum
0·10001 * 1E5
in a four-digit word causes the last digit to be dropped. In the example,
q = 10 000 is the smallest number which causes (1 + q) and q to be represented
identically, but any number
q > 9999
will have the same property. If the machine under consideration has radix R, then
any
q > Rt (1.5)
t +1
will have the desired property. If, moreover, q and R are represented so that
q < Rt +1
(1.6)
then
q+R>q. (1.7)
In our example, R = 10 and t = 4 so the largest q consistent with (1.6) is
q = 105-10 = 99 990 = 0·9999 * 1E5
and
99 990 + 10 = 100 000 = 0·1000 * 1E6 > q.
Starting with a trial value, say q = 1, successive doubling will give some number
q = 2k
 A starting point 7
such that (q + 1) and q are represented identically. By then setting r to successive
integers 2, 3, 4 , . . . , a value such that

q+r>q (1.8)
will be found. On a machine which truncates, r is then the radix R. However, if
the machine rounds in some fashion, the condition (1.8) may be satisfied for r < R.
Nevertheless, the representations of q and (q + r) will differ by R. In the example,
doubling will produce q = 16 384 which will be represented as
0·1638 * 1E5
so q + r is represented as
0·1639 * 1E5
for some r 10. Then subtraction of these gives
0·0001 * 1E5 = 10.
Unfortunately, it is possible to foresee situations where this will not work.
Suppose that q = 99 990, then we have
0·9999 * 1E5 + 10 = 0·1000 * 1E6
and
0·1000 * 1E6–0·9999 * 1E5 = R'.
But if the second number in this subtraction is first transformed to
0·0999 * 1E6
then R´ is assigned the value 100. Successive doubling should not, unless the
machine arithmetic is extremely unusual, give q this close to the upper bound of
(1.6).
Suppose that R has been found and that it is greater than two. Then if the
representation of q + (R – 1) is greater than that of q, the machine we are using
rounds, otherwise it chops or truncates the results of arithmetic operations.
The number of radix digits t is now easily found as the smallest integer such
that
Rt + 1
is represented identically to Rt. Thus the machine precision is given as
eps = R1-t = R-(t-1). (1.9)
In the example, R = 10, t = 4, so
R-3 = 0·001.
Thus
1 + 0·00l = 1·001 > 1
but 1 + 0·0009 is, on a machine which truncates, represented as 1.
In all of the previous discussion concerning the computation of the machine
precision it is important that the representation of numbers be that in the
8 Compact numerical methods for computers
memory, not in the working registers where extra digits may be carried. On a
Hewlett-Packard 9830, for instance, it was necessary when determining the
so-called ‘split precision’ to store numbers specifically in array elements to force
the appropriate truncation.
The above discussion has assumed a model of floating-point arithmetic which may
be termed an additive form in that powers of the radix are added together and the
entire sum multiplied by some power of the radix (the exponent) to provide the final
quantity representing the desired real number. This representation may or may not
be exact. For example, the fraction cannot be exactly represented in additive binary
(radix 2) floating-point arithmetic. While there are other models of floating-point
arithmetic, the additive form is the most common, and is used in the IEEE binary
and radix-free floating-point arithmetic standards. (The March, 1981, issue of IEEE
Computer magazine, volume 3, number 4, pages 51-86 contains a lucid description of
the binary standard and its motivations.)
If we are concerned with having absolute upper and lower bounds on computed
quantities, interval arithmetic is possible, but not commonly supported by program-
ming languages (e.g. Pascal SC (Kulisch 1987)). Despite the obvious importance of
assured bounds on results, the perceived costs of using interval arithmetic have
largely prevented its widespread use.
The development of standards for floating-point arithmetic has the great benefit
that results of similar calculations on different machinery should be the same.
Furthermore, manufacturers have been prompted to develop hardware implemen-
tations of these standards, notably the Intel 80 x 87 family and the Motorola 68881
of circuit devices. Hewlett-- Packard implemented a decimal version of the IEEE 858
standard in their HP 71B calculator.
Despite such developments, there continues to be much confusion and misinfor-
mation concerning floating-point arithmetic. Because an additive decimal form of
arithmetic can represent fractions such as exactly, and in general avoid input-
output conversion errors, developers of software products using such arithmetic
(usually in binary coded decimal or BCD form) have been known to claim that it has
'no round-off error', which is patently false. I personally prefer decimal arithmetic, in
that data entered into a calculation can generally be represented exactly, so that a
display of the stored raw data reproduces the input familiar to the user. Nevertheless,
the differences between good implementations of floating-point arithmetic, whether
binary or decimal, are rarely substantive.
While the subject of machine arithmetic is still warm, note that the mean of two
numbers may be calculated to be smaller or greater than either! An example in
four-figure decimal arithmetic will serve as an illustration of this.

Exact Rounded Truncated

a 5008 5008 5008
b 5007 5007 5007
a+b 10015 1002 * 10 1001 * 10
(a + b) /2 5007·5 501·0 * 10 500·5 * 10
= 5010 = 500.5
 A starting point 9
That this can and does occur should be kept in mind whenever averages are
computed. For instance, the calculations are quite stable if performed as
(a + b)/2 = 5000+[(a – 5000) + (b – 5000)]/2.
Taking account of every eventuality of this sort is nevertheless extremely tedious.
Another annoying characteristic of small machines is the frequent absence of
extended precision, also referred to as double precision, in which extra radix digits
are made available for calculations. This permits the user to carry out arithmetic
operations such as accumulation, especially of inner products of vectors, and
averaging with less likelihood of catastrophic errors. On equipment which func-
tions with number representations similar to the IBM/360 systems, that is, six
hexadecimal (R = 16) digits in the mantissa of each number, many programmers
use the so-called ‘double precision’ routinely. Actually t = 14, which is not double
six. In most of the calculations that I have been asked to perform, I have not
found such a sledgehammer policy necessary, though the use of this feature in
appropriate situations is extremely valuable. The fact that it does not exist on
most small computers has therefore coloured much of the development which
follows.
Finally, since the manufacturers’ basic software has been put in question above,
the user may also wonder about their various application programs and packages.
While there are undoubtedly some ‘good’ programs, my own experience is that the
quality of such software is very mixed. Badly written and poorly documented
programs may take longer to learn and understand than a satisfactory homegrown
product takes to code and debug. A major fault with many software products is that
they lack references to the literature and documentation of their pedigree and
authorship. Discussion of performance and reliability tests may be restricted to very
simple examples. Without such information, it may be next to impossible to
determine the methods used or the level of understanding of the programmer of the
task to be carried out, so that the user is unable to judge the quality of the product.
Some developers of mathematical and statistical software are beginning to recognise
the importance of background documentation, and their efforts will hopefully be
rewarded with sales.

1.3. SOURCES OF PROGRAMS

When the first edition of this book was prepared, there were relatively few sources of
mathematical software in general, and in essence none (apart from a few manufac-
turers’ offerings) for users of small computers. This situation has changed remark-
ably, with some thousands of suppliers. Source codes of numerical methods,
however, are less widely available, yet many readers of this book may wish to
conduct a search for a suitable program already coded in the programming language
to be used before undertaking to use one of the algorithms given later.
How should such a search be conducted? I would proceed as follows.
First, if FORTRAN is the programming language, I would look to the major
collections of mathematical software in the Collected Algorithms of the Association for
Computing Machinery (ACM). This collection, abbreviated as CALGO, is comprised
10 Compact numerical methods for computers
of all the programs published in the Communications of the ACM (up to 1975) and
the ACM Transactions on Mathematical Software (since 1975). Other important
collections are EISPACK, UNPACK, FUNPACK and MINPACK, which concern algebraic
eigenproblems, linear equations, special functions and nonlinear least squares mini-
misation problems. These and other packages are, at time of writing, available from
the Mathematics and Computer Sciences Division of the Argonne National Labora-
tory of the US Department of Energy. For those users fortunate enough to have
access to academic and governmental electronic mail networks, an index of software
available can be obtained by sending the message

SEND INDEX

to the pseudo-user NETLIB at node ANL-MCS on the ARPA network (Dongarra and
Grosse 1987). The software itself may be obtained by a similar mechanism.
Suppliers such as the Numerical Algorithms Group (NAG), International Math-
ematical and Statistical Libraries (IMSL), C Abaci, and others, have packages
designed for users of various computers and compilers, but provide linkable object
code rather than the FORTRAN source. C Abaci, in particular, allows users of the
Scientific Desk to also operate the software within what is termed a ‘problem solving
environment’ which avoids the need for programming.
For languages other than FORTRAN, less software is available. Several collections of
programs and procedures have been published as books, some with accompanying
diskettes, but once again, the background and true authorship may be lacking. The
number of truly awful examples of badly chosen, badly coded algorithms is alarming,
and my own list of these too long to include here.
Several sources I consider worth looking at are the following.
Maindonald (1984)
—A fairly comprehensive collection of programs in BASIC (for a Digital Equip-
ment Corporation VAX computer) are presented covering linear estimation,
statistical distributions and pseudo-random numbers.
Nash and Walker-Smith (1987)
—Source codes in BASIC are given for six nonlinear minimisation methods and a
large selection of examples. The algorithms correspond, by and large, to those
presented later in this book.
LEQBO5 (Nash 1984b, 1985)
—This single ‘program’ module (actually there are three starting points for
execution) was conceived as a joke to show how small a linear algebra package
could be made. In just over 300 lines of BASIC is the capability to solve linear
equations, linear least squares, matrix inverse and generalised inverse, sym-
metric matrix eigenproblem and nonlinear least squares problems. The joke
back-fired in that the capability of this program, which ran on the Sinclair ZX81
computer among other machines, is quite respectable.
Kahaner, Moler and Nash (1989)
—This numerical analysis textbook includes FORTRAN codes which illustrate the
material presented. The authors have taken pains to choose this software for
 A starting point 11
quality. The user must, however, learn how to invoke the programs, as there is
no user interface to assist in problem specification and input.
Press et al (1986) Numerical Recipes
—This is an ambitious collection of methods with wide capability. Codes are
offered in FORTRAN, Pascal, and C. However, it appears to have been only
superficially tested and the examples presented are quite simple. It has been
heavily advertised.
Many other products exist and more are appearing every month. Finding out
about them requires effort, the waste of which can sometimes be avoided by using
modern online search tools. Sadly, more effort is required to determine the quality of
the software, often after money has been spent.
Finally on sources of software, readers should be aware of the Association for
Computing Machinery (ACM) Transactions on Mathematical Software which pub-
lishes research papers and reports algorithms. The algorithms themselves are avail-
able after a delay of approximately 1 year on NETLIB and are published in full in the
Collected Algorithms of the ACM. Unfortunately, many are now quite large pro-
grams, and the Transactions on Mathematical Software (TOMS) usually only
publishes a summary of the codes, which is insufficient to produce a working
program. Moreover, the programs are generally in FORTRAN.
Other journals which publish algorithms in some form or other are Applied
Statistics (Journal of the Royal Statistical Society, Part C), the Society for Industrial
and Applied Mathematics (SIAM) journals on Numerical Analysis and on Scientific
and Statistical Computing, the Computer Journal (of the British Computer Society),
as well as some of the specialist journals in computational statistics, physics,
chemistry and engineering. Occasionally magazines, such as Byte or PC Magazine,
include articles with interesting programs for scientific or mathematical problems.
These may be of very variable quality depending on the authorship, but some
exceptionally good material has appeared in magazines, which sometimes offer the
codes in machine-readable form, such as the Byte Information Exchange (BIX) and
disk ordering service. The reader has, however, to be assiduous in verifying the
quality of the programs.

1.4. PROGRAMMING LANGUAGES USED AND STRUCTURED

PROGRAMMING
The algorithms presented in this book are designed to be coded quickly and easily for
operation on a diverse collection of possible target machines in a variety of
programming languages. Originally, in preparing the first edition of the book, I
considered presenting programs in BASIC, but found at the time that the various
dialects of this language were not uniform in syntax. Since then, International
Standard Minimal BASIC (IS0 6373/ 1984) has been published, and most commonly
available BASICS will run Minimal BASIC without difficulty. The obstacle for the user is
that Minimal BASIC is too limited for most serious computing tasks, in that it lacks
string and file handling capabilities. Nevertheless, it is capable of demonstrating all
the algorithms in this book.
12 Compact numerical methods for computers
As this revision is being developed, efforts are ongoing to agree an international
standard for Full BASIC. Sadly, in my opinion, these efforts do not reflect the majority
of existing commercial and scientific applications. which are coded in a dialect of
BASIC compatible with language processors from Microsoft Corporation or Borland
International (Turbo BASIC).
Many programmers and users do not wish to use BASIC, however, for reasons quite
apart from capability. They may prefer FORTRAN, APL, C, Pascal, or some other
programming language. On certain machinery, users may be forced to use the
programming facilities provided. In the 1970s, most Hewlett-Packard desktop
computers used exotic programming languages of their own, and this has continued
to the present on programmable calculators such as the HP 15C. Computers offering
parallel computation usually employ programming languages with special extensions
to allow the extra functionality to be exploited.
As an author trying to serve this fragmented market, I have therefore wanted to
keep to my policy of presenting the algorithms in step-and-description form.
However, implementations of the algorithms allow their testing, and direct publi-
cation of a working code limits the possibilities for typographical errors. Therefore,
in this edition, the step-and-description codes have been replaced by Turbo Pascal
implementations. A coupon for the diskette of the codes is included. Turbo Pascal
has a few disadvantages, notably some differences from International Standard
Pascal, but one of its merits (others are discussed in $1.6) is that it allows the
algorithms to be presented in a manner which is readable and structured.
In recent years the concepts of structured and modular programming have
become very popular, to the extent that one programming language (Modula-2) is
founded on such principles. The interested reader is referred to Kernighan and
Plauger (1974) or Yourdon (1975) for background, and to Riley (1988) for a more
modern exposition of these ideas. In my own work, I have found such concepts
extremely useful, and I recommend them to any practitioner who wishes to keep his
debugging and reprogramming efforts to a minimum. Nevertheless, while modular-
ity is relatively easy to impose at the level of individual tasks such as the decompo-
sition of a matrix or the finding of the minimum of a function along a line, it is not
always reasonable to insist that the program avoid GOTO instructions. After all, in
aimimg to keep memory requirements as low as possible, any program code which
can do double duty is desirable. If possible, this should be collected into a
subprogram. In a number of cases this will not be feasible, since the code may have to
be entered at several points. Here the programmer has to make a judgement between
compactness and readability of his program. I have opted for the former goal when
such a decision has been necessary and have depended on comments and the essential
shortness of the code to prevent it from becoming incomprehensible.
The coding of the algorithms in the book is not as compact as it might be in a
specific application. In order to maintain a certain generality, I have chosen to allow
variables and parameters to be passed to procedures and functions from fairly
general driver programs. If algorithms are to be placed in-line in applications, it is
possible to remove some of this program ‘glue’. Furthermore, some features may not
always be necessary, for example, computation of eigenvectors in the Jacobi method
for eigensolutions of a real symmetric matrix (algorithm 14).
 A starting point 13
It should also be noted that I have taken pains to make it easy to save a ‘copy’ of
the screen output to a file by duplicating all the output statements, that is the ‘write’
and ‘writeln’ commands, so that output is copied to a file which the user may name.
(These statements are on the disk files, but deleted from the listings to reduce space
and improve readability.) Input is allowed from an input file to allow examples to be
presented without the user needing to type the appropriate response other than the
name of the relevant ‘example’ file.
Furthermore, I have taken advantage of features within the MS-DOS operating
system, and supported by compiler directives in Turbo Pascal, which allow for
pipelining of input and output. This has allowed me to use batch files to automate the
running of tests.
In the driver programs I have tried to include tests of the results of calculations, for
example, the residuals in eigenvalue computations. In practice, I believe it is
worthwhile to perform these calculations. When memory is at a premium, they can
be performed ‘off-line’ in most cases. That is. the results can be saved to disk
(backing storage) and the tests computed as a separate task, with data brought in
from the disk only as needed.
These extra features use many extra bytes of code, but are, of course, easily
deleted. Indeed, for specific problems, 75% or more of the code can be removed.

1.5. CHOICE OF ALGORITHMS

The algorithms in this book have been chosen for their utility in solving a variety of
important problems in computational mathematics and their ease of implementation
to short programs using relatively little working storage. Many topics are left out,
despite their importance, because I feel that there has been insufficient development in
directions relevant to compact numerical methods to allow for a suitable algorithm
to be included. For example, over the last 15 years I have been interested in methods
for the mathematical programming problem which do not require a tableau to be
developed either explicitly or implicitly, since these techniques are generally quite
memory and code intensive. The appearance of the interior point methods associated
with the name of Karmarkar (1984) hold some hope for the future, but currently the
programs are quite complicated.
In the solution of linear equations, my exposition has been confined to Gauss
elimination and the Choleski decomposition. The literature on this subject is,
however, vast and other algorithms exist. These can and should be used if special
circumstances arise to make them more appropriate. For instance, Zambardino
(1974) presents a form of Gauss elimination which uses less space than the one
presented here. This procedure, in ALGOL, is called QUARTERSOLVE because only
n 2/4 elements are stored, though an integer vector is needed to store pivot
information and the program as given by Zambardino is quite complicated.
Many special methods can also be devised for matrices having special structures
such as diagonal bands. Wilkinson and Reinsch (1971) give several such al-
gorithms for both linear equations and the eigenvalue problem. The programmer
with many problems of a special structure should consider these. However, I have
found that most users want a reliable general-purpose method for linear equations
14 Compact numerical methods for computers
because their day-to-day problems vary a great deal. I have deliberately avoided
including a great many algorithms in this volume because most users will likely be
their own implementors and not have a great deal of time to spend choosing,
coding, testing and, most of all, maintaining programs.
Another choice which has been made is that of only including algorithms which
are relatively ‘small’ in the sense that they fit into the machine all at once. For
instance, in the solution of the algebraic eigenvalue problem on large computers,
conventionally one reduces the matrix to a special form such as a tridiagonal or a
Hessenberg matrix, solves the eigenproblem of the simpler system then back-
transforms the solutions. Each of the three phases of this procedure could be
fitted into a small machine. Again, for the practitioner with a lot of matrices to
solve or a special requirement for only partial solution, such methods should be
employed. For the one-at-a-time users, however, there is three times as much
program code to worry about.
The lack of double-precision arithmetic on the machines I used to develop the
algorithms which are included has no doubt modified my opinions concerning
algorithms. Certainly, any algorithm requiring inner products of vectors, that is

(1.10)

cannot be executed as accurately without extended-precision arithmetic (Wilkin-

son 1963). This has led to my abandonment of algorithms which seek to find the
minimum of a function along a line by use of gradient information. Such
algorithms require the derivative along the line and employ an inner product to
compute this derivative. While these methods are distinctly unreliable on a
machine having only a single, low-precision arithmetic, they can no doubt be used
very effectively on other machines.
From the above discussion it will be evident that the principles guiding
algorithm selection have been:
(i) shortness of program which results from implementation and low storage
requirement, and
(ii) general utility of the method and importance of the problem which it solves.
To these points should be added:
(iii) proven reliability in a number of tests
(iv) the ease and speed with which a user can obtain useful results from the
algorithms.
The third point is very important. No program should be considered acceptable until
it has been tested fairly extensively. If possible, any method which gives solutions
that can be checked by computing diagnostics should compute such information
routinely. For instance, I have had users of my eigenvalue/eigenvector programs call
me to say, ‘Your program doesn’t work!’ In all cases to date they have been
premature in their judgement, since the residuals computed as a routine adjunct to
the eigensolution formation have shown the output to be reasonable even though it
might be very different from what the user expected. Furthermore, I have saved
 A starting point 15
myself the effort of having to duplicate their calculation to prove the correctness of
the results. Therefore, if at all possible, such checks are always built into my
programs.
The fourth point is important if users are to be able to try out the ideas presented
in this book. As a user myself, I do not wish to spend many hours mastering the
details of a code. The programs are to be treated as tools, not an end in themselves.
These principles lead to the choice of the Givens’ reduction in algorithm 4 as a
method for the solution of least-squares problems where the amount of data is too
great to allow all of it to be stored in the memory at once. Similarly, algorithms 24
and 25 require the user to provide a rule for the calculation of the product of a
matrix and a vector as a step in the solution of linear equations or the algebraic
eigenproblem. However, the matrix itself need not be stored explicitly. This
avoids the problem of designing a special method to take advantage of one type of
matrix, though it requires rather more initiative from the user as it preserves this
measure of generality.
In designing the particular forms of the algorithms which appear, a conscious
effort has been made to avoid the requirement for many tolerances. Some
machine-dependent quantities are unfortunately needed (they can in some cases
be calculated by the program but this does lengthen the code), but as far as
possible, and especially in determining when iterative algorithms have converged,
devices are used which attempt to ensure that as many digits are determined as
the machine is able to store. This may lead to programs continuing to execute long
after acceptable answers have been obtained. However, I prefer to sin on the side
of excess rather than leave results wanting in digits. Typically, the convergence
test requires that the last and present iterates be identical to the precision of the
machine by means of a test such as
if x + delta + offset = x + offset then halt;
where offset is some modest number such as 10. On machines which have an
accumulator with extra digits, this type of test may never be satisfied, and must be
replaced by
y: = x + delta + offset;
z: = x + offset;
if y = z then halt;
The ‘tolerance’ in this form of test is provided by the offset: within the computer the
representations of y and z must be equal to halt execution. The simplicity of this type
of test usually saves code though, as mentioned, at the possible expense of execution
time.

1.6. A METHOD FOR EXPRESSING ALGORITHMS

In the first edition of this work, algorithms were expressed in step-and-description
form. This allowed users to program them in a variety of programming languages.
Indeed, one of the strengths of the first edition was the variety of implementations.
At the time it appeared, a number of computers had their own languages or dialects,
16 Compact numerical methods for computer
and specialisation to one programming language would have inhibited users of these
special machines. Now, however, computer users are unlikely to be willing to type in
code if a machine-readable form of an algorithm exists. Even if the programming
language must be translated. having a workable form is useful as a starting point.
The original codes for the first edition were in BASIC for a Data General NOVA.
Later these codes were made to run on a North Star Horizon. Some were made to
work on a Hewlett-Packard 9830A. Present BASIC versions run on various common
microcomputers under the Microsoft BASIC dialect; however, since I have used very
conservative coding practices, apart from occasional syntactic deviations, they
conform to IS0 Minimal BASIC (IS0 6373-1984).
Rather than proof-reading the algorithms for the first edition, I re-coded them in
FORTRAN. These codes exist as NASHLIB, and were and are commercially available
from the author. I have not, however, been particularly satisfied that the FORTRAN
implementation shows the methods to advantage, since the structure of the algor-
ithms seems to get lost in the detail of FORTRAN code. Also, the working parts of the
codes are overshadowed by the variable definitions and subroutine calls. Compact
methods are often best placed in-line rather than called as standard subprograms as I
have already indicated.
In the current edition, I want to stay close to the original step-and-description
form of the algorithms, but nevertheless wish to offer working codes which could be
distributed in machine-readable form. I have chosen to present the algorithms in
Borland Turbo Pascal. This has the following justification.
(i) Pascal allows comments to be placed anywhere in the code, so that the
original style for the algorithms, except for the typographic conventions, could be
kept.
(ii) Turbo Pascal is available for many machines and is relatively inexpensive. It
is used as a teaching tool at many universities and colleges, including the University
of Ottawa. Version 3.01a of the Turbo Pascal system was used in developing the
codes which appear here. I intend to prepare versions of the codes to run under later
versions of this programming environment.
(iii) The differences between Turbo and Standard Pascal are unlikely to be
important for the methods, so that users of other Pascal compilers can also use these
codes.
(iv) Pascal is ‘close enough’ to many other programming languages to allow for
straightforward translation of the codes.
A particular disadvantage of Turbo Pascal for my development work is that I have
yet to find a convenient mechanism allowing automatic compilation and execution of
codes, which would permit me to check a complete set of code via batch execution.
From the perspective of the physical length of the listings, the present algorithms are
also longer than I would like because Pascal requires program headings and
declarations. In the procedural parts of the codes, ‘begin’ and ‘end’ statements also
add to the line count to some extent.
From the user perspective, the requirement that matrix sizes be explicitly specified
can be a nuisance. For problems with varying matrix sizes it may be necessary to
compile separate versions of programs.
 A starting point 17
Section 1.8 notes some other details of algorithm expression which relate to the
ease of use of the codes.

1.7. GENERAL NOTATION

I have not attempted to avoid re-use of symbols within this work since this would
have required an over-large set of symbols. In fact, I have used greek letters as
little as possible to save my typists’ and typesetters’ effort. However, within
chapters and within a subject area the symbols should be consistent. There follow
some brief general points on notation.
(i) Absolute value is denoted by vertical bars about a quantity, | |.
(ii) The norm of a quantity is denoted by double vertical bars, || ||. The form of
this must be found, where necessary, from the context.
(iii) A closed interval [u, v] comprises all points x such that u < x < v. An open
interval (u, v) comprises all points x such that u < x < v.
(iv) The exponents of decimal numbers will be expressed using the symbol E as in
1·234 * 10-5 = 1·234E-5
and
6·78 * 102 = 678 = 6·78E2.
This notation has already appeared in §1.2.

1.8. SOFTWARE ENGINEERING ISSUES

The development of microcomputer software for users who are not trained in
computer science or related subjects has given rise to user interfaces which are much
more sophisticated and easy to use than were common when the first edition
appeared. Mathematical software has not escaped such developments, but source
code collections have generally required the user to consolidate program units, add
driver and user routines, and compile and run the programs. In my experience, the
lack of convenience implied by this requirement is a major obstacle to users learning
about software published in source code form. In our nonlinear estimation software
(Nash and Walker-Smith 1987), we were careful to include batch command files to
allow for easy consolidation and execution of programs. This philosophy is con-
tinued here, albeit adapted to Turbo Pascal.
1. All driver programs include code (from the fragment in file startup.pas) to
allow the user to specify a file from which the program control input and the
problem data are to be input. We refer to this as a ‘control input file’. It has a
name stored in the global string variable infname, and is referred to by the
global text variable infile. Algorithms which need input get it by read or readln
statements from infile. The input file can be ‘con’, the console keyboard.
WARNING: errors in input control files may cause source code files to be destroyed. I
believe this is a ‘bug’ in Turbo Pascal 3.01a, the version used to develop the codes.
18 Compact numerical methods for computers
The use of an include file which is not a complete procedure or function is not
permitted by Turbo Pascal 5.0.
2. The same program code (startup.pas) allows an output file to be specified so
that all output which appears on the console screen is copied to a file. The name
for this file is stored in the global variable confname, and the file is referred to in
programs by the global text variable confile. Output is saved by the crude but
effective means of duplicating every write(. . .) and writeln(. . .) statement with
equivalent write(confile, . . .) and writeln(confile, . . .) statements.
3. To make the algorithms less cluttered, these write and writeln statements to
confile do not appear in the listings. They are present in the files on diskette.
4. To discourage unauthorised copying of the diskette files, all commentary and
documentation of the algorithm codes has been deleted.
5. To allow for execution of the programs from operating system commands (at
least in MS-DOS), compiler directives have been included at the start of all
driver programs. Thus, if a compiled form of code dr0102.pas exists as
dr0102.com, and a file dr0102x contains text equivalent to the keyboard input
needed to correctly run this program, the command

dr0102 < dr0102x

will execute the program for the given data.

 Chapter 2

FORMAL PROBLEMS IN LINEAR ALGEBRA

2.1. INTRODUCTION
A great many practical problems in the scientific and engineering world give rise
to models or descriptions of reality which involve matrices. In consequence, a very
large proportion of the literature of numerical mathematics is devoted to the
solution of various matrix equations. In the following sections, the major formal
problems in numerical linear algebra will be introduced. Some examples are
included to show how these problems may arise directly in practice. However, the
formal problems will in most cases occur as steps in larger, more difficult
computations. In fact, the algorithms of numerical linear algebra are the key-
stones of numerical methods for solving real problems.
Matrix computations have become a large area for mathematical and compu-
tational research. Textbooks on this subject, such as Stewart (1973) and Strang
(1976), offer a foundation useful for understanding the uses and manipulations of
matrices and vectors. More advanced works detail the theorems and algorithms for
particular situations. An important collection of well-referenced material is Golub
and Van Loan (1983). Kahaner, Moler and Nash (1989) contains a very readable
treatment of numerical linear algebra.

2.2. SIMULTANEOUS LINEAR EQUATIONS

If there are n known relationships
Ailx1 + Ai2x2 +. . .+ Ainxn = bi i = 1, 2, . . . , n (2.1)
between the n quantities xj with the coefficients Aij and right-hand side elements
bi, i = 1, 2, . . . , n, then (2.1) is a set of n simultaneous linear equations in n
unknowns xj, j = 1, 2, . . . , n. It is simpler to write this problem in matrix form
Ax = b (2.2)
where the coefficients have been collected into the matrix A, the right-hand side is
now the vector b and the unknowns have been collected as the vector x. A further
way to write the problem is to collect each column of A (say the jth) into a column
vector (i.e. aj). Then we obtain

(2.3)

Numerous textbooks on linear algebra, for instance Mostow and Sampson

(1969) or Finkbeiner (1966), will provide suitable reading for anyone wishing to
19
20 Compact numerical methods for computers
learn theorems and proofs concerning the existence of solutions to this problem.
For the purposes of this monograph, it will suffice to outline a few basic properties
of matrices as and when required.
Consider a set of n vectors of length n, that is
a1, a2, . . . , an. (2.4)
These vectors are linearly independent if there exists no set of parameters
xj, j = 1, 2, . . . , n (not all zero), such that

(2.5)

where 0 is the null vector having all components zero. If the vectors aj are now
assembled to make the matrix A and are linearly independent, then it is always
possible to find an x such that (2.2) is satisfied. Other ways of stating the
condition that the columns of A are linearly independent are that A has full rank
or
rank(A) = n (2.6)
or that A is non-singular,
If only k < n of the vectors are linearly independent, then
rank(A) = k (2.7)
and A is singular. In general (2.2) cannot be solved if A is singular, though
consistent systems of equations exist where b belongs to the space spanned by
{aj: j = 1, 2, . . . , n}.
In practice, it is useful to separate linear-equation problems into two categories.
(The same classification will, in fact, apply to all problems involving matrices.)
(i) The matrix A is of modest order with probably few zero elements (dense).
(ii) The matrix A is of high order and has most of its elements zero (sparse).
The methods presented in this monograph for large matrices do not specifically
require sparsity. The question which must be answered when computing on a small
machine is, ‘Does the matrix fit in the memory available?’
Example 2.1. Mass - spectrograph calibration
To illustrate a use for the solution of a system of linear equations, consider the
determination of the composition of a mixture of four hydrocarbons using a mass
spectrograph. Four lines will be needed in the spectrum. At these lines the
intensity for the sample will be bi, i = 1, 2, 3, 4. To calibrate the instrument,
intensities Aij for the ith line using a pure sample of the j th hydrocarbon are
measured. Assuming additive line intensities, the composition of the mixture is
then given by the solution x of
Ax = b.
Example 2.2. Ordinary differential equations: a two-point boundary-value problem
Large sparse sets of linear equations arise in the numerical solution of differential
 Formal problems in linear algebra 21
equations. Fröberg (1965, p 256) considers the differential equation
y" + y/(1+x 2 ) = 7x (2.8)
with the boundary conditions
y= 0
{
2
for x = 0
for x = 1.
(2.9)
(2.10)
To solve this problem numerically, Fröberg replaces the continuum in x on the
interval [0, 1] with a set of (n + 1) points, that is, the step size on the grid is
h = 1/n. The second derivative is therefore replaced by the second difference at
point j
(yj+l – 2yj + yj-1)/h 2 . (2.11)
The differential equation (2.8) is therefore approximated by a set of linear
equations of which the jth is

(2.12)
or
(2.13)

Because y0 = 0 and yn = 2, this set of simultaneous linear equations is of order

(n - 1). However, each row involves at most three of the values yj. Thus, if the
order of the set of equations is large, the matrix of coefficients is sparse.

2.3. THE LINEAR LEAST-SQUARES PROBLEM

As described above, n linear equations give relationships which permit n parame-
ters to be determined if the equations give rise to linearly independent coefficient
vectors. If there are more than n conditions, say m, then all of them may not
necessarily be satisfied at once by any set of parameters x. By asking a somewhat
different question, however, it is possible to determine solutions x which in some
way approximately satisfy the conditions. That is, we wish to write
Ax b (2.14)
where the sense of the sign is yet to be defined.
By defining the residual vector
r = b – Ax (2.15)
we can express the lack of approximation for a given x by the norm of r
|| r ||. (2.16)
This must fulfil the following conditions:
|| r || > 0 (2.17)
for r 0, and || 0 || = 0,
|| cr || = || c || · || r || (2.18)
22 Compact numerical methods for computers
for an arbitrary complex number c, and
|| r + s || < || r || + || s || (2.19)
where s is a vector of the same order as r (that is, m).
Condition (2.19) is called the triangle inequality since the lengths of the sides of
a triangle satisfy this relationship. While there exist many norms, only a few are of
widespread utility, and by and large in this work only the Euclidean norm
|| r ||E = (r T r) ½ (2.20)
will be used. The superscript T denotes transposition, so the norm is a scalar. The
square of the Euclidean norm of r

(2.21)

is appropriately called the sum of squares. The least-squares solution x of (2.14) is

that set of parameters which minimises this sum of squares. In cases where
rank(A) < n this solution is not unique. However, further conditions may be
imposed upon the solution to ensure uniqueness. For instance. it may be required
that in the non-unique case, x shall be that member of the set of vectors which
minimises rT r which has x T x a minimum also. In this case x is the unique
minimum-length least-squares solution.
If the minimisation of r T r with respect to x is attempted directly, then using
(2.15) and elementary calculus gives
AT Ax = A T b (2.22)
as the set of conditions which x must satisfy. These are simply n simultaneous
linear equations in n unknowns x and are called the normal equations. Solution of
the least-squares problem via the normal equations is the most common method
by which such problems are solved. Unfortunately, there are several objections to
such an approach if it is not carefully executed, since the special structure of ATA
and the numerical instabilities which attend its formation are ignored at the peril
of meaningless computed values for the parameters x.
Firstly, any matrix B such that
x T Bx > 0 (2.23)
for all x 0 is called positive definite. If
x T Bx > 0 (2.24)
for all x, B is non-negative definite or positive semidefinite. The last two terms are
synonymous. The matrix AT A gives the quadratic form
Q = xTAT Ax (2.25)
for any vector x of order n. By setting
y = Ax (2.26)
Q = yT y > 0 (2.27)
 Formal problems in linear algebra 23
T
so that A A is non-negative definite. In fact, if the columns of A are linearly
independent, it is not possible for y to equal the order-m null vector 0, so that in
this case AT A is positive definite. This is also called the full-rank case.
Secondly, many computer programs for solving the linear least-squares problem
ignore the existence of special algorithms for the solution of linear equations
having a symmetric, positive definite coefficient matrix. Above it has already been
established that AT A is positive definite and symmetry is proved trivially. The
special algorithms have advantages in efficiency and reliability over the methods
for the general linear-equation problem.
Thirdly, in chapter 5 it will be shown that the formation of AT A can lead to loss
of information. Techniques exist for the solution of the least-squares problem
without recourse to the normal equations. When there is any question as to the
true linear independence of the columns of A, these have the advantage that they
permit the minimum-length least-squares solution to be computed.
It is worth noting that the linear-equation problem of equation (2.2) can be
solved by treating it as a least-squares problem. Then for singular matrices A
there is still a least-squares solution x which, if the system of equations is
consistent, has a zero sum of squares r T r. For small-computer users who do not
regularly need solutions to linear equations or whose equations have coefficient
matrices which are near-singular (ill conditioned is another way to say this), it is
my opinion that a least-squares solution method which avoids the formation of
AT A is useful as a general approach to the problems in both equations (2.2) and
(2.14).
As for linear equations, linear least-squares problems are categorised by
whether or not they can be stored in the main memory of the computing device at
hand. Once again, the traditional terms dense and sparse will be used, though
some problems having m large and n reasonably small will have very few zero
entries in the matrix A.

Example 2.3. Least squares

It is believed that in the United States there exists a linear relationship between
farm money income and the agricultural use of nitrogen, phosphate, potash and
petroleum. A model is therefore formulated using, for simplicity, a linear form
(money income) = x1 + x2 (nitrogen) + x3 (phosphate) + x4 (potash) + x5 (petroleum).
(2.28)
For this problem the data are supplied as index numbers (1940 = 100) to avoid
difficulties associated with the units in which the variables are measured. By
collecting the values for the dependent variable (money income) as a vector b and
the values for the other variables as the columns of a matrix A including the
constant unity which multiplies x1, a problem
Ax b (2.14)
is obtained. The data and solutions for this problem are given as table 3.1 and
example 3.2.
24 Compact numerical methods for computers
Example 2.4. Surveying-data fitting
Consider the measurement of height differences by levelling (reading heights off a
vertical pole using a levelled telescope). This enables the difference between the
heights of two points i and j to be measured as
bij, = hi– hj + rij (2.29)
where rij is the error made in taking the measurement. If m height differences are
measured, the best set of heights h is obtained as the solution to the least-squares
problem
minimise rT r (2.30)
where
r = b – Ah
and each row of A has only two non-zero elements, 1 and -1, corresponding to
the indices of the two points involved in the height-difference measurement. Some-
times the error is defined as the weighted residual
rij = [bij – (hi – hj)]d ij
where dij is the horizontal distance between the two points (that is, the measure-
ment error increases with distance).
A special feature of this particular problem is that the solution is only
determined to within a constant, h0, because no origin for the height scale has
been specified. In many instances, only relative heights are important, as in a
study of subsidence of land. Nevertheless, the matrix A is rank-deficient, so any
method chosen to solve the problem as it has been presented should be capable of
finding a least-squares solution despite the singularity (see example 19.2).

2.4. THE INVERSE AND GENERALISED INVERSE OF A MATRIX

An important concept is that of the inverse of a square matrix A. It is defined as
that square matrix, labelled A-1, such that
A-1A = AA-1 = 1 n (2.31)
where 1n is the unit matrix of order n. The inverse exists only if A has full rank.
Algorithms exist which compute the inverse of a matrix explicitly, but these are of
value only if the matrix inverse itself is useful. These algorithms should not be
used, for instance, to solve equation (2.2) by means of the formal expression
x = A- 1 b (2.32)
since this is inefficient. Furthermore, the inverse of a matrix A can be computed
by setting the right-hand side b in equation (2.2) to the n successive columns of
the unit matrix 1 n. Nonetheless, for positive definite symmetric matrices, this
monograph presents a very compact algorithm for the inverse in §8.2.
When A is rectangular, the concept of an inverse must be generalised. Corres-
ponding to (2.32) consider solving equation (2.14) by means of a matrix A+, yet to
be defined, such that
x = A+ b. (2.33)
 Formal problems in linear algebra 25
In other words, we have
A + A = 1n . (2.34)
When A has only k linearly independent columns, it will be satisfactory if

A+ A = (2.35)

but in this case x is not defined uniquely since it can contain arbitrary components
from the orthogonal complement of the space spanned by the columns of A. That
is, we have
x = A+ b + (1 n – A + A) g (2.36)
where g is any vector of order n.
The normal equations (2.22) must still be satisfied. Thus in the full-rank case, it
is straightforward to identify
A+ = (AT A) -lA T . (2.37)
In the rank-deficient case, the normal equations (2.22) imply by substitution of
(2.36) that
AT A x = AT AA+ b+(AT A – AT AA+ A) g (2.38)
= AT b .
If
AT AA+ = AT (2.39)
then equation (2.38) is obviously true. By requiring A+ to satisfy
AA + A = A (2.40)
and
(AA+)T = AA+ (2.41)
this can indeed be made to happen. The proposed solution (2.36) is therefore a
least-squares solution under the conditions (2.40) and (2.41) on A+. In order that
(2.36) gives the minimum-length least-squares solution, it is necessary that xT x be
minimal also. But from equation (2.36) we find
x T x = b T (A+ ) T A+ b + g T (1 – A+A) T ( 1 – A+A)g + 2g T(1 – A+ A) TA+ b (2.42)
which can be seen to have a minimum at
g =0 (2.43)
if
(1 – A + A) T
26 Compact numerical methods for computers
is the annihilator of A+ b, thus ensuring that the two contributions (that is, from b
and g) to x T x are orthogonal. This requirement imposes on A + the further
conditions
A+ AA + = A+ (2.44)
(A+ A)T = A+ A. (2.45)
The four conditions (2.40), (2.41), (2.44) and (2.45) were proposed by Penrose
(1955). The conditions are not, however, the route by which A + is computed.
Here attention has been focused on one generalised inverse, called the Moore-
Penrose inverse. It is possible to relax some of the four conditions and arrive at
other types of generalised inverse. However, these will require other conditions to
be applied if they are to be specified uniquely. For instance, it is possible to
consider any matrix which satisfies (2.40) and (2.41) as a generalised inverse of A
since it provides, via (2.33), a least-squares solution to equation (2.14). However,
in the rank-deficient case, (2.36) allows arbitrary components from the null space
of A to be added to this least-squares solution, so that the two-condition general-
ised inverse is specified incompletely.
Over the years a number of methods have been suggested to calculate ‘generalised
inverses’. Having encountered some examples of dubious design, coding or appli-
cations of such methods, I strongly recommend testing computed generalised inverse
matrices to ascertain the extent to which conditions (2.40), (2.41), (2.44) and (2.45)
are satisfied (Nash and Wang 1986).

2.5. DECOMPOSITIONS OF A MATRIX

In order to carry out computations with matrices, it is common to decompose
them in some way to simplify and speed up the calculations. For a real m by n
matrix A, the QR decomposition is particularly useful. This equates the matrix A
with the product of an orthogonal matrix Q and a right- or upper-triangular
matrix R, that is
A = QR (2.46)
where Q is m by m and
QT Q = QQT = 1 m (2.47)
and R is m by n with all elements
Rij = 0 for i > j. (2.48)
The QR decomposition leads to the singular-value decomposition of the matrix A
if the matrix R is identified with the product of a diagonal matrix S and an ortho-
gonal matrix VT, that is
R = SVT (2.49)
where the m by n matrix S is such that
Sij = 0 for i j (2.50)
and V, n by n, is such that
V T V = VVT = 1 n . (2.5 1)
 Formal problems in linear algebra 27
Note that the zeros below the diagonal in both R and S imply that, apart from
orthogonality conditions imposed by (2.47), the elements of columns (n + 1),
(n + 2), . . . , m of Q are arbitrary. In fact, they are not needed in most calcula-
tions, so will be dropped, leaving the m by n matrix U, where
UT U = 1n . (2.52)
T
Note that it is no longer possible to make any statement regarding UU . Omitting
rows (n + 1) to m of both R and S allows the decompositions to be written as
A = UR = USVT (2.53)
where A is m by n, U is m by n and U T U = 1n, R is n by n and upper-triangular, S
is n by n and diagonal, and V is n by n and orthogonal. In the singular-value
decomposition the diagonal elements of S are chosen to be non-negative.
Both the QR and singular-value decompositions can also be applied to square
matrices. In addition, an n by n matrix A can be decomposed into a product of
a lower- and an upper-triangular matrix, thus
A = LR. (2.54)
In the literature this is also known as the LU decomposition from the use of ‘U’ for
‘upper triangular’. Here another mnemonic, ‘U’ for ‘unitary’ has been employed.
If the matrix A is symmetric and positive definite, the decomposition
A = LLT (2.55)
is possible and is referred to as the Choleski decomposition.
A scaled form of this decomposition with unit diagonal elements for L can be written
A = LDL T
where D is a diagonal matrix.
To underline the importance of decompositions, it can be shown by direct
substitution that if
A = USVT (2.53)
then the matrix
A+ = VS+ U T (2.56)
where

0 {
S = 1/S ii for Sii 0
for Sii = 0
(2.57)

satisfies the four conditions (2.40), (2.41), (2.44) and (2.45), that is
AA + A = USVT VS+ UT USVT
= USS+ SVT (2.58)
= USVT = A

(2.59)
28 Compact numerical methods for computers
A+ AA+ = VS+ UT USVT VS+ UT
= VS+ SS+ UT = VS+ U T = A+ (2.60)
and
T T
(A+ A)T = (VS + UT USVT)T = ( VS+ SV )
= VS + SVT = A+ A. (2.61)
+
Several of the above relationships depend on the diagonal nature of S and S and
on the fact that diagonal matrices commute under multiplication.

2.6. THE MATRIX EIGENVALUE PROBLEM

An eigenvalue e and eigenvector x of an n by n matrix A, real or complex, are
respectively a scalar and vector which together satisfy the equation
Ax = ex. (2.62)
There will be up to n eigensolutions (e, x) for any matrix (Wilkinson 1965) and
finding them for various types of matrices has given rise to a rich literature. In
many cases, solutions to the generalised eigenproblem
Ax = eBx (2.63)
are wanted, where B is another n by n matrix. For matrices which are of a size
that the computer can accommodate, it is usual to transform (2.63) into type
(2.62) if this is possible. For large matrices, an attempt is usually made to solve
(2.63) itself for one or more eigensolutions. In all the cases where the author has
encountered equation (2.63) with large matrices, A and B have fortunately been
symmetric, which provides several convenient simplifications, both theoretical and
computational.
Example 2.5. Illustration of the matrix eigenvalue problem
In quantum mechanics, the use of the variation method to determine approximate
energy states of physical systems gives rise to matrix eigenvalue problems if the
trial functions used are linear combinations of some basis functions (see, for
instance, Pauling and Wilson 1935, p 180ff).
If the trial function is F, and the energy of the physical system in question is
described by the Hamiltonian operator H, then the variation principle seeks
stationary values of the energy functional
(F, HF)
C = (E, F)
(2.64)

subject to the normalisation condition

(F, F) = 1 (2.65)
where the symbol ( , ) represents an inner product between the elements
separated by the comma within the parentheses. This is usually an integral over all
 Formal problems in linear algebra 29
the dimensions of the system. If a linear combination of some functions fi,
j = 1, 2, . . . ) n, is used for F, that is
(2.66)

then the variation method gives rise to the eigenvalue problem

Ax = eBx (2.63)
with
Aij = (fj, Hfi) (2.67)
and
Bij = (fi, fj) (2.68)
It is obvious that if B is a unit matrix, that is, if

{ 1
(fi, fi) = δ ij = 0
for i = j
for i j
(2.69)

a problem of type (2.56) arises. A specific example of such a problem is equation

(11.1).
 Chapter 3

THE SINGULAR-VALUE DECOMPOSITION AND

ITS USE TO SOLVE LEAST-SQUARES PROBLEMS

3.1. INTRODUCTION
This chapter presents an algorithm for accomplishing the powerful and versatile
singular-value decomposition. This allows the solution of a number of problems to
be realised in a way which permits instabilities to be identified at the same time.
This is a general strategy I like to incorporate into my programs as much as
possible since I find succinct diagnostic information invaluable when users raise
questions about computed answers-users do not in general raise too many idle
questions! They may, however, expect the computer and my programs to produce
reliable results from very suspect data, and the information these programs
generate together with a solution can often give an idea of how trustworthy are
the results. This is why the singular values are useful. In particular, the appear-
ance of singular values differing greatly in magnitude implies that our data are
nearly collinear. Collinearity introduces numerical problems simply because small
changes in the data give large changes in the results. For example, consider the
following two-dimensional vectors:

A = (1, 0)T
B = (1, 0·1)T
C = (0·95, 0·1)T.

Vector C is very close to vector B, and both form an angle of approximately 6°

with vector A. However, while the angle between the vector sums (A + B) and
(A + C) is only about 0.07°, the angle between (B – A) and (C – A) is greater
than 26°. On the other hand, the set of vectors

A = (1, 0)T
D = (0, 1)T
E = (0, 0·95)T

gives angles between (A + D) and (A + E) and between (D – A) and (E – A) of

approximately 1·5°. In summary, the sum of collinear vectors is well determined,
the difference is not. Both the sum and difference of vectors which are not
collinear are well determined.
30
 Singular-value decomposition, and use in least-squares problems 31
3.2. A SINGULAR-VALUE DECOMPOSITION ALGORITHM
It may seem odd that the first algorithm to be described in this work is designed to
compute the singular-value decomposition (svd) of a matrix. Such computations are
topics well to the back of most books on numerical linear algebra. However, it was
the algorithm below which first interested the author in the capabilities of small
computers. Moreover, while the svd is somewhat of a sledgehammer method for
many nutshell problems, its versatility in finding the eigensolutions of a real
symmetric matrix, in solving sets of simultaneous linear equations or in computing
minimum-length solutions to least-squares problems makes it a valuable building
block in programs used to tackle a variety of real problems.
This versatility has been exploited in a single small program suite of approximately
300 lines of BASIC code to carry out the above problems as well as to find inverses
and generalised inverses of matrices and to solve nonlinear least-squares problems
(Nash 1984b, 1985).
The mathematical problem of the svd has already been stated in §2.5. However,
for computational purposes, an alternative viewpoint is more useful. This consi-
ders the possibility of finding an orthogonal matrix V, n by n, which transforms the
real m by n matrix A into another real m by n matrix B whose columns are
orthogonal. That is, it is desired to find V such that
B = AV = (bl, b2, . . . , bn) (3.1)
where
(3.2)
and
VVT = VT V = 1n . (3.3)
The Kronecker delta takes values
for i j
δ ij = { 10 for i = j.
(3.4)

The quantities Si may, as yet, be either positive or negative, since only their
square is defined by equation (3.2). They will henceforth be taken arbitrarily as
positive and will be called singular values of the matrix A. The vectors
uj = bj/Sj (3.5)
which can be computed when none of the Sj is zero, are unit orthogonal vectors.
Collecting these vectors into a real m by n matrix, and the singular values into a
diagonal n by n matrix, it is possible to write
B = US (3.6)
where
UT U = 1 n (3.7)
is a unit matrix of order n.
In the case that some of the Sj are zero, equations (3.1) and (3.2) are still valid,
but the columns of U corresponding to zero singular values must now be
32 Compact numerical methods for computers
constructed such that they are orthogonal to the columns of U computed via
equation (3.5) and to each other. Thus equations (3.6) and (3.7) are also satisfied.
An alternative approach is to set the columns of U corresponding to zero singular
values to null vectors. By choosing the first k of the singular values to be the
non-zero ones, which is always possible by simple permutations within the matrix
V, this causes the matrix UT U to be a unit matrix of order k augmented to order n
with zeros. This will be written

(3.8)

While not part of the commonly used definition of the svd, it is useful to require
the singular values to be sorted, so that

S11 > S22 > S33 > . . . > Skk > . . . > Snn.

This allows (2.53) to be recast as a summation

(2.53a)

Partial sums of this series give a sequence of approximations

à 1, Ã2, . . . , Ãn .

where, obviously, the last member of the sequence

Ãn = A

since it corresponds to a complete reconstruction of the svd. The rank-one matrices

u j S jj v T j

can be referred to as singular planes, and the partial sums (in order of decreasing
singular values) are partial svds (Nash and Shlien 1987).
A combination of (3.1) and (3.6) gives
AV = US (3.9)
or, using (3.3), the orthogonality of V,
A = USVT (2.53)
which expresses the svd of A.
The preceding discussion is conditional on the existence and computability of a
suitable matrix V. The next section shows how this task may be accomplished.

3.3. ORTHOGONALISATION BY PLANE ROTATIONS

The matrix V sought to accomplish the orthogonalisation (3.1) will be built up as
 Singular-value decomposition, and use in least-squares problems 33
a product of simpler matrices

(3.10)

where z is some index not necessarily related to the dimensions m and n of A, the
matrix being decomposed. The matrices used in this product will be plane
rotations. If V (k) is a rotation of angle φ in the ij plane, then all elements of V( k )
will be the same as those in a unit matrix of order n except for

(3.11)

Thus V (k) affects only two columns of any matrix it multiplies from the right.
These columns will be labelled x and y. Consider the effect of a single rotation
involving these two columns

(3.12)
Thus we have
X = x cos φ + y sin φ
(3.13)
Y = –x sin φ + y cos φ.
If the resulting vectors X and Y are to be orthogonal, then
XT Y = 0 = –(x T x – yT y) sinφ cosφ + x T y(cos2 φ – sin 2φ ). (3.14)
There is a variety of choices for the angle φ, or more correctly for the sine and
cosine of this angle, which satisfy (3.14). Some of these are mentioned by
Hestenes (1958), Chartres (1962) and Nash (1975). However, it is convenient if
the rotation can order the columns of the orthogonalised matrix B by length, so
that the singular values are in decreasing order of size and those which are zero
(or infinitesimal) are found in the lower right-hand corner of the matrix S as in
equation (3.8). Therefore, a further condition on the rotation is that
XT X – xT x > 0. (3.15)
For convenience, the columns of the product matrix

(3.16)

will be donated ai, i = 1, 2, . . . , n. The progress of the orthogonalisation is then

observable if a measure Z of the non-orthogonality is defined

(3.17)

Since two columns orthogonalised in one rotation may be made non-orthogonal in

subsequent rotations, it is essential that this measure be reduced at each rotation.
34 Compact numerical methods for computers
Because only two columns are involved in the kth rotation, we have
Z(k) = Z(k-1) + (XT Y)2 – (x T y) 2 . (3.18)
But condition (3.14) implies
Z (k) = Z (k-1) – (x T y) 2 (3.19)
so that the non-orthogonality is reduced at each rotation.
The specific formulae for the sine and cosine of the angle of rotation are (see
e.g. Nash 1975) given in terms of the quantities
p = xT y (3.20)
q = xT x – y T y (3.21)
and
v = (4p2 + q2) ½ . (3.22)
They are
cos φ = [(v + q)/(2v ) ] ½ (3.23)
for q > 0
sin φ = p/(v cos φ ) (3.24)
sin φ = sgn(p)[(v – q)/(2v ) ] ½
(3.25)
for q < 0
cos φ = p/(υ sin φ ) (3.26)
where

}1
sgn (p) = –1
for p > 0
for p < 0.
(3.27)

Note that having two forms for the calculation of the functions of the angle of
rotation permits the subtraction of nearly equal numbers to be avoided. As the
matrix nears orthogonality p will become small, so that q and v are bound to have
nearly equal magnitudes.
In the first edition of this book, I chose to perform the computed rotation only
when q > r, and to use

sin ( φ ) = 1 cos ( φ ) = 0 (3.28)

when q < 0. This effects an interchange of the columns of the current matrix A.
However, I now believe that it is more efficient to perform the rotations as defined in
the code presented. The rotations (3.28) were used to force nearly null columns of the
final working matrix to the right-hand side of the storage array. This will occur when
the original matrix A suffers from linear dependencies between the columns (that is,
is rank deficient). In such cases, the rightmost columns of the working matrix
eventually reflect the lack of information in the data in directions corresponding to
the null space of the matrix A. The current methods cannot do much about this lack
of information, and it is not sensible to continue computations on these columns. In
the current implementation of the method (Nash and Shlien 1987), we prefer to
ignore columns at the right of the working matrix which become smaller than a
 Singular-value decomposition, and use in least-squares problems 35
specified tolerance. This has a side effect of speeding the calculations significantly
when rank deficient matrices are encountered.

3.4. A FINE POINT

Equations (3.15) and (3.19) cause the algorithm just described obviously to
proceed towards both an orthogonalisation and an ordering of the columns of the
resulting matrix A(z). However the rotations must be arranged in some sequence
to carry this task to completion. Furthermore, it remains to be shown that some
sequences of rotations will not place the columns in disorder again. For suppose
a1 is orthogonal to all other columns and larger than any of them individually. A
sequential arrangement of the rotations to operate first on columns (1, 2), then
(1, 3), (1, 4), . . . , (1, n), followed by (2, 3), . . . , (2, n), (3, 4), . . . , ((n – 1), n) will
be called a cycle or sweep. Such a sweep applied to the matrix described can easily
yield a new a2 for which
(3.29)
if, for instance, the original matrix has a2 = a3 and the norm of these vectors is
greater than 2-½ times the norm of a1. Another sweep of rotations will put
things right in this case by exchanging a1 and a2. However, once two columns
have achieved a separation related in a certain way to the non-orthogonality
measure (3.17), it can be shown that no subsequent rotation can exchange them.
Suppose that the algorithm has proceeded so far that the non-orthogonality
measure Z satisfies the inequality
Z < t2 (3.30)
where t is some positive tolerance. Then, for any subsequent rotation the
parameter p, equation (3.21), must obey
p2 < t2. (3.31)
Suppose that all adjacent columns are separated in size so that
(3.32)
Then a rotation which changes ak (but not ak-1) cannot change the ordering of
the two columns. If x = ak, then straightforward use of equations (3.23) and (3.24)
or (3.25) and (3.26) gives
XT X – x T x = (v – q)/2 > 0. (3.33)
Using (3.31) and (3.22) in (3.33) gives
(3.34)
Thus, once columns become sufficiently separated by size and the non-
orthogonality sufficiently diminished, the column ordering is stable. When some
columns are equal in norm but orthogonal, the above theorem can be applied to
columns separated by size.
The general question of convergence in the case of equal singular values has been
36 Compact numerical methods for computers
investigated by T Hoy Booker (Booker 1985). The proof in exact arithmetic is
incomplete. However, for a method such as the algorithm presented here, which uses
tolerances for zero, Booker has shown that the cyclic sweeps must eventually
terminate.

Algorithm 1. Singular-value decomposition

procedure NashSVD(nRow, nCo1: integer; {size of problem}
var W: wmatrix; {working matrix}
var Z: rvector); {squares of singular values}
(alg01.pas ==
form a singular value decomposition of matrix A which is stored in the
first nRow rows of working array W and the nCo1 columns of this array.
The first nRow rows of W will become the product U * S of a
conventional svd, where S is the diagonal matrix of singular values.
The last nCo1 rows of W will be the matrix V of a conventional svd.
On return, Z will contain the squares of the singular values. An
extended form of this commentary can be displayed on the screen by
removing the comment braces on the writeln statements below.

Copyright 1988 J. C. Nash

}
Var
i, j, k, EstColRank, RotCount, SweepCount, slimit : integer;
eps, e2, tol, vt, p, h2, x0, y0, q, r, c0, s0, c2, d1, d2 : real;
procedure rotate; (STEP 10 as a procedure}
(This rotation acts on both U and V, by storing V at the bottom of U}
begin (<< rotation )
for i := 1 to nRow+nCol do
begin
D1 := W[i,j]; D2 := W[i,k];
W[i,j] := D1*c0+D2*s0; W[i,k] := -D1*s0+D2*c0
end; { rotation >>}
end; { rotate }
begin { procedure SVD }
{ -- remove the comment braces to allow message to be displayed --
writeln(‘Nash Singular Value Decomposition (NashSVD).’);
writeln;
writeln(‘The program takes as input a real matrix A.’);
writeln;
writeln(‘Let U and V be orthogonal matrices, & S’);
writeln(‘a diagonal matrix, such that U” A V = S.’);
writeln(‘Then A = U S V” is the decomposition.’);
writeln(‘A is assumed to have more rows than columns. If it’);
writeln(‘does not, the svd of the transpose A” gives the svd’);
writeln(‘of A, since A” = V S U”.’);
writeln;
writeln(‘If A has nRow rows and nCo1 columns, then the matrix’);
writeln(‘is supplied to the program in a working array W large’);
writeln(‘enough to hold nRow+nCol rows and nCo1 columns.’);
writeln(‘Output comprises the elements of Z, which are the’);
writeln(‘squares of the elements of the vector S, together’);
writeln(‘with columns of W that correspond to non-zero elements’);
 Singular-value decomposition, and use in least-squares problems 37
Algorithm 1. Singular-value decomposition (cont.)
writeln(‘of Z. The final array W contains the decomposition in a’);
writeln(‘special form, namely,’);
writeln;
writeln(‘ ( U S ) ’);
writeln(‘ W = ( ) ’);
writeln(‘ ( V ) ’);
writeln;
writeln(‘The matrices U and V are extracted from W, and S is’);
writeln(‘found from Z. However, the (U S) matrix and V matrix may’);
writeln(‘also be used directly in calculations, which we prefer’);
writeln(‘since fewer arithmetic operations are then needed.’);
writeln;

{STEP 0 Enter nRow, nCo1, the dimensions of the matrix to be decomposed.}

writeln(‘alg01.pas--NashSVD’);
eps := Calceps; {Set eps, the machine precision.}
slimit := nCo1 div 4; if slimit< then slimit := 6;
{Set slimit, a limit on the number of sweeps allowed. A suggested
limit is max([nCol/4], 6).}
SweepCount := 0; {to count the number of sweeps carried out}
e2 := 10.0*nRow*eps*eps;
tol := eps*0.1;
{Set the tolerances used to decide if the algorithm has converged.
For further discussion of this, see the commentary under STEP 7.}
EstColRank := nCo1; {current estimate of rank};
{Set V matrix to the unit matrix of order nCo1.
V is stored in rows (nRow+1) to (nRow+nCol) of array W.}
for i := 1 to nCo1 do
begin
for j := 1 to nCo1 do
W[nRow+i,j] := 0.0; W[nRow+i,i] := 1.0;
end; {loop on i, and initialization of V matrix}
{Main SVD calculations}
repeat {until convergence is achieved or too many sweeps are carried out}
RotCount := EstColRank*(EstColRank-1) div 2; {STEP 1 -- rotation counter}
SweepCount := SweepCount+1;
for j := 1 to EstColRank-1 do {STEP 2 -- main cyclic Jacobi sweep}
begin {STEP 3}
for k := j+l to EstColRank do
begin {STEP 4}
p := 0.0; q := 0.0; r := 0.0;
for i := 1 to nRow do {STEP 5}
begin
x0 := W[i,j]; y0 := W[i,k];
p := p+x0*y0; q := q+x0*x0; r := r+y0*y0;
end;
Z[j] := q; Z[k] := r;
{Now come important convergence test considerations. First we
will decide if rotation will exchange order of columns.}
if q >= r then {STEP 6 -- check if the columns are ordered.}
begin {STEP 7 Columns are ordered, so try convergence test.}
if (q<=e2*2[1]) or (abs(p)<= tol*q) then RotCount := RotCount-1
{There is no more work on this particular pair of columns in the
38 Compact numerical methods for computers
Algorithm 1. Singular-value decomposition (cont.)
current sweep. That is, we now go to STEP 11. The first
condition checks for very small column norms in BOTH columns, for
which no rotation makes sense. The second condition determines
if the inner product is small with respect to the larger of the
columns, which implies a very small rotation angle.)
else {columns are in order, but their inner product is not small}
begin {STEP 8}
p := p/q; r := 1-r/q; vt := sqrt(4*p*p + r*r);
c0 := sqrt(0.5*(1+r/vt)); s0 := p/(vt*c0);
rotate;
end
end {columns in order with q>=r}
else {columns out of order -- must rotate}
begin {STEP 9}
{note: r > q, and cannot be zero since both are sums of squares for
the svd. In the case of a real symmetric matrix, this assumption
must be questioned.}
p := p/r; q := q/r-1; vt := sqrt(4*p*p + q*q);
s0 := sqrt(0.5*(1-q/vt));
if p<0 then s0 := -s0;
co := p/(vt*s0);
rotate; {The rotation is STEP 10.}
end;
{Both angle calculations have been set up so that large numbers do
not occur in intermediate quantities. This is easy in the svd case,
since quantities x2,y2 cannot be negative. An obvious scaling for
the eigenvalue problem does not immediately suggest itself.)
end; {loop on K -- end-loop is STEP 11}
end; {loop on j -- end-loop is STEP 12}
writeln(‘End of Sweep #’, SweepCount,
‘- no. of rotations performed =’, RotCount);
{STEP 13 -- Set EstColRank to largest column index for which
Z[column index] > (Z[1]*tol + tol*tol)
Note how Pascal expresses this more precisely.}
while (EstColRank >= 3) and (Z[EstColRank] <= Z[1]*tol + tol*tol)
do EstColRank := EstColRank-1;
{STEP 14 -- Goto STEP 1 to repeat sweep if rotations have been
performed and the sweep limit has not been reached.}
until (RotCount=0) or (SweepCount>slimit);
{STEP 15 -- end SVD calculations}
if (SweepCount > slimit) then writeln(‘**** SWEEP LIMIT EXCEEDED’);
if (SweepCount > slimit) then
{Note: the decomposition may still be useful, even if the sweep
limit has been reached.}
end; {alg01.pas == NashSVD}

3.5. AN ALTERNATIVE IMPLEMENTATION OF THE SINGULAR-

VALUE DECOMPOSITION
One of the most time-consuming steps in algorithm 1 is the loop which comprises
 Singular-value decomposition, and use in least-squares problems 39
T
STEP 5. While the inner product used to compute p = x y must still be performed,
it is possible to use equation (3.33) and the corresponding result for Y, that is

Y T Y – yT y = – ( v – q)/2 (3.35)

to compute the updated column norms after each rotation. There is a danger that
nearly equal magnitudes may be subtracted, with the resultant column norm having a
large relative error. However, if the application requires information from the largest
singular values and vectors, this approach offers some saving of effort. The changes
needed are:
(1) an initial loop to compute the Z[i], that is, the sum of squares of the elements
of each column of the original matrix A;
(2) the addition of two statements to the end of the main svd loop on k, which,
if a rotation has been performed, update the column norms Z[j] and Z[k] via
formulae (3.34) and (3.35). Note that in the present algorithm the quantities
needed for these calculations have not been preserved. Alternatively, add at
the end of STEP 8 (after the rotation) the statements

Z[j] : = Z[j] + 0·5*q*(vt – r);

Z[k] : = Z[k] – 0·5*q*(vt – r);
if Z[k] < 0·0 then Z[k] : = 0·0;

and at the end of STEP 9 the statements

Z[j] := Z[j] + 0·5*r*(vt – q);

Z[k] := Z[k] – 0·5*r*(vt – q);
if Z[k] < 0·0 then Z[k] := 0·0;

(3) the deletion of the assignments

Z[j] := q; Z[k] := r;

at the end of STEP 5.

As an illustration of the consequences of such changes, the singular-value de-
compositions of a 6 by 4 matrix derived from the Frank symmetric test matrix and an
8 by 5 portion of the Hilbert matrix were calculated. In the latter test the Turbo-87
Pascal compiler was used rather than the regular Turbo Pascal compiler (versions
3.01a of both systems). The results below present the modified algorithm result(s)
above the corresponding figure(s) for the regular method.
Frank Matrix:
Column orthogonality of U
Largest inner product is 4, 4 = -4.7760764232E-09
Largest inner product is 4, 4 = 3.4106051316E-12
40 Compact numerical methods for computers
Singular values
3.3658407311E+00 1.0812763036E+00 6.7431328720E-01 5.3627598567E-01
3.3658407311E+00 1.0812763036E+00 6.7431328701E-01 5.3627598503E-01

Hilbert segment:

Column orthogonality of U
Largest inner product is 5, 5 = -1.44016460160157E-006
Largest inner product is 3, 3 = 5.27355936696949E-016

Singular values
1.27515004411E+000 4.97081651063E-001 1.30419686491E-001 2.55816892287E-002
1.27515004411E+000 4.97081651063E-001 1.30419686491E-001 2.55816892259E-002

3.60194233367E-003
3.60194103682E-003

3.6. USING THE SINGULAR-VALUE DECOMPOSITION TO SOLVE

LEAST-SQUARES PROBLEMS
By combining equations (2.33) and (2.56), the singular-value decomposition can
be used to solve least-squares problems (2.14) via
x = VS+ UT b. (3.36)
+
However, the definition (2.57) of S is too strict for practical computation,
since a real-world calculation will seldom give singular values which are identi-
cally zero. Therefore, for the purposes of an algorithm it is appropriate to define

(3.37)

where q is some tolerance set by the user. The use of the symbol for the tolerance
is not coincidental. The previous employment of this symbol in computing the
rotation parameters and the norm of the orthogonalised columns of the resulting
matrix is finished, and it can be re-used.
Permitting S + to depend on a user-defined tolerance places upon him/her the
responsibility for deciding the degree of linear dependence in his/her data. In an
economic modelling situation, for instance, columns of U corresponding to small
singular values are almost certain to be largely determined by errors or noise in
the original data. On the other hand, the same columns when derived from the
tracking of a satellite may contain very significant information about orbit
perturbations. Therefore, it is not only difficult to provide an automatic definition
for S +, it is inappropriate. Furthermore, the matrix B = US contains the principal
components (Kendall and Stewart 1958-66, vol 3, p 286). By appropriate
choices of q in equation (3.37), the solutions x corresponding to only a few of the
 Singular-value decomposition, and use in least-squares problems 41
dominant principal components can be computed. Furthermore, at this stage in
the calculation UT b should already have been computed and saved, so that only a
simple matrix-vector multiplication is involved in finding each of the solutions.
Another way to look at this is to consider the least-squares problem
Bw b (3.38)
where B is the matrix having orthogonal columns and is given in equations (3.1)
and (3.6). Thus the normal equations corresponding to (3.38) are
BT Bw = S2 w = BT b. (3.39)
But S 2 is diagonal so that the solutions are easily obtained as
w = S - 2 BT b (3.40)
and substitution of (3.6) gives
w = S - 1UT b. (3.41)
Should the problem be singular, then
w = S+ U T b. (3.42)
can be used. Now note that because
BVT = A (3.43)
from (3.1), the solution w allows x to be computed via
x = Vw . (3.44)
The coefficients w are important as the solution of the least-squares problem in
terms of the orthogonal combinations of the original variables called the principal
components. The normalised components are contained in U. It is easy to
rearrange the residual sum of squares so that
r T r = (b – Ax) T ( b – Ax)T= ( b – Bw) T (b – Bw) = bT b – b T Bw (3.45)
by virtue of the normal equations (3.39). However, substituting (3.37) in (3.42)
and noting the ordering of S, it is obvious that if
Sk+1,k+1 < q (3.46)
is the first singular value less than or equal to the tolerance, then
wi = 0 for i > k. (3.47)
The components corresponding to small singular values are thus dropped from the
solution. But it is these components which are the least accurately determined
since they arise as differences. Furthermore, from (3.6) and (3.45)
r T r = b T b – bT USS+ U T b

(3.48)

where the limit of the sum in (3.48) is k, the number of principal components
which are included. Thus inclusion of another component cannot increase the
42 Compact numerical methods for computers
residual sum of squares. However, if a component with a very small singular value
is introduced, it will contribute a very large amount to the corresponding element
of w, and x will acquire large elements also. From (3.48), however, it is the
interaction between the normalised component uj and b which determines how
much a given component reduces the sum of squares. A least-squares problem
will therefore be ill conditioned if b is best approximated by a column of U which
is associated with a small singular value and thus may be computed inaccurately.
On the other hand, if the components corresponding to ‘large’ singular values
are the ones which are responsible for reducing the sum of squares, then the
problem has a solution which can be safely computed by leaving out the
components which make the elements of w and x large without appreciably
reducing the sum of squares. Unless the unwanted components have no part in
reducing the sum of squares, that is unless
uiT b = 0 for i > k (3.49)
under the same condition (3.46) for k, then solutions which omit these components
are not properly termed least-squares solutions but principal-components solutions.
In many least-squares problems, poorly determined components will not arise,
all singular values being of approximately the same magnitude. As a rule of
thumb for my clients, I suggest they look very carefully at their data, and in
particular the matrix A, if the ratio of the largest singular value to the smallest
exceeds 1000. Such a distribution of singular values suggests that the columns of A
are not truly independent and, regardless of the conditioning of the problem as
discussed above, one may wish to redefine the problem by leaving out certain
variables (columns of A) from the set used to approximate b.
Algorithm 2. Least-squares solution via singular-value decomposition
procedure svdlss(nRow, nCo1: integer; {order of problem}
W : wmatrix; {working array with decomposition}
Y : rvector; {right hand side vector}
Z : r-vector; {squares of singular values}
A : rmatrix; {coefficient matrix (for residuals)}
var Bvec: r-vector); {solution vector}
{alg02.pas ==
least squares solution via singular value decomposition.
On entry, W must have the working matrix resulting from the operation of
NashSVD on a real matrix A in alg1.pas. Z will have the squares of the
singular values. Y will have the vector to be approximated. Bvec will be
the vector of parameters (estimates) returned. Note that A could be
omitted if residuals were not wanted. However, the user would then lose
the ability to interact with the problem by changing the tolerance q.
Because this uses a slightly different decomposition from that in the
first edition of Compact Numerical Methods, the step numbers are not
given.
Copyright 1988 J. C. Nash
}
var
i, j, k : integer;
q, s : real;
 Singular-value decomposition, and use in least-squares problems 43

Algorithm 2. Least-squares solution via singular-value decomposition (cont.)

begin
writeln(‘alg02.pas == svdlss’);
repeat
writeln;
writeln(‘Singular values’);
for j := 1 to nCo1 do
begin
write(sqrt(Z[j]):18,‘’);
if j = 4 * (j div 4) then writeln;
end;
writeln;
write(‘Enter a tolerance for zero singular value (<0 to quit)’);
readln(infile,q);
if length(infname)>0 then writeln(q);
if q>=0.0 then
begin
q := q*q; {we will work with the Z vector directly}
for i := 1 to nCo1 do {loop to generate each element of Bvec}
begin
s := 0.0;
for j := 1 to nCo1 do {loop over columns of V}
begin
for k := 1 to nRow do {loop over elements of Y}
begin
if Z[j]>q then
s := s + W[i+nRow,j]*W[k,j]*Y[k]/Z[j];
{this is V * S+ * U-transpose * Y = A+ * Y}
{NOTE: we must use the > sign and not >= in case
the user enters a value of zero for q, which would
result in zero-divide.}
end;
end;
Bvec[i] := s;
end;
writeln(‘Least squares solution’);
for j := 1 to nCo1 do
begin
write(Bvec[j]:12,‘’);
if j = 5 * (j div 5) then writeln;
end;
writeln;
s := resids(nRow, nCo1, A, Y, Bvec, true);
end; {if q>=0.0}
until q<0.0; {this is how we exit from the procedure}
end {alg02.pas == svdlss};

In the above code the residual sum of squares is computed in the separate procedure resids.pas.
In alg02.pas, I have not included step numbers because the present code is quite different from the
original algorithm.
44 Compact numerical methods for computers
Example 3.1. The generalised inverse of a rectangular matrix via the singular-value
decomposition
Given the matrices U, V and S of the singular-value decomposition (2.53), then by
the product
A+ = VS+ UT (2.56)
the generalised (Moore-Penrose) inverse can be computed directly. Consider the
matrix

A Hewlett-Packard 9830 operating in 12 decimal digit arithmetic computes the

singular values of this matrix via algorithm 1 to six figures as
13·7530, 1·68961 and 1·18853E-5
with

and

The generalised inverse using the definition (2.57) of S+ is then (to six figures)

However, we might wonder whether the third singular value is merely an

approximation to zero, that is, that the small value computed is a result of
rounding errors. Using a new definition (3.37) for S+, assuming this
singular value is really zero gives

If these generalised inverses are used to solve least-squares problems with

b = (1, 2, 3, 4)T
 Singular-value decomposition, and use in least-squares problems 45
as the right-hand sides, the solutions are
x1 = (1·000000048, -4·79830E-8, -4·00000024)T
with a residual sum of squares of 3·75892E-20 and
x2 = (0·222220924, 0·777801787, -0·111121188)T
with a residual sum of squares of 2·30726E-9. Both of these solutions are
probably acceptable in a majority of applications. Note, however, that the first
generalised inverse gives

while the second gives

in place of

In the above solutions and products, all figures printed by the HP 9830 have been
given rather than the six-figure approximations used earlier in the example.

Example 3.2. Illustration of the use of algorithm 2

The estimation of the coefficients xi, i = 1, 2, 3, 4, 5, in example 2.3 (p. 23),
provides an excellent illustration of the worth of the singular-value decomposition
for solving least-squares problems when the data are nearly collinear. The data for
the problem are given in table 3.1.
To evaluate the various solutions, the statistic

(3.50)

will be used, where

r = b – Ax (2.15)
is the residual vector and is the mean of the elements of b, the dependent
variable. The denominator in the second term of (3.50) is often called the total
sum of squares since it is the value of the residual sum of squares for the model
y = constant = (3.51)
2
The statistic R can be corrected for the number of degrees of freedom in the
least-squares problem. Thus if there are m observations and k fitted parameters,
46 Compact numerical methods for computers
TABLE 3.1. Index numbers (1940 = 100) for farm money income
and agricultural use of nitrogen, phosphate, potash and petroleum in
the United States (courtesy Dr S Chin).

Income Nitrogen Phosphate Potash Petroleum

305 563 262 461 221

342 658 291 473 222
331 676 294 513 221
339 749 302 516 218
354 834 320 540 217
369 973 350 596 218
378 1079 386 650 218
368 1151 401 676 225
405 1324 446 769 228
438 1499 492 870 230
438 1690 510 907 237
451 1735 534 932 235
485 1778 559 956 236

there are (m - k) degrees of freedom and the corrected R2 i s

(3.52)

R2 and provide measures of the goodness of fit of our model which are not
dependent on the scale of the data.
Using the last four columns of table 3.1 together with a column of ones for the
matrix A in algorithm 2, with the first column of the table as the dependent
variable b, a Data General NOVA operating in 23-bit binary floating-point
arithmetic computes the singular values:

5298·55, 345·511, 36·1125, 21·4208 and 5·13828E-2.

The ratio of the smallest of these to the largest is only very slightly larger than the
machine precision, 2-22, and we may therefore expect that a great number of
extremely different models may give very similar degees of approximation to the
data. Solutions (a), (b), (c) and (d) in table 3.2 therefore present the solutions
corresponding to all, four, three and two principal components, respectively. Note
that these have 8, 9, 10 and 11 degrees of freedom because we estimate the
coefficients of the principal components, then transform these to give solutions in
terms of our original variables. The solution given by only three principal
components is almost as good as that for all components, that is. a conventional
least-squares solution. However, the coefficients in solutions (a), (b) and (c) are
very different.
Neither the algorithms in this book nor those anywhere else can make a clear
and final statement as to which solution is ‘best’. Here questions of statistical
significance will not be addressed, though they would probably enter into consi-
deration if we were trying to identify and estimate a model intended for use in
 TABLE 3.2. Solutions for various principal-component regressions using the data in table 3.1.

Tolerance
for zero R* xconstant X nitrogen x phosphate xcotash xpetroleum

(a) 0 0·972586 207·782 –0·046191 1·0194 –0·15983 –0·290373

(0·958879)
(b) 1 0·969348 4·33368E–3 –5·85314E–2 1·1757 –0·252296 0·699621
(0·959131)
(c) 22 0·959506 5·14267E–3 4·34851E–2 0·392026 –6·93389E–2 1·0115
(0·951407)
(d) 40 0·93839 2·54597E–3 –0·15299 0·300127 0·469294 0·528881
(0·932789)

Regression involving a constant and index numbers for phosphate

(e) 0 0·968104 179·375 — 0·518966 —
(0·965204)
(f) 1 0·273448 2·24851E–3 0·945525 —

The values in parentheses below each R’ are the corrected statistic given by formula (3.52).
48 Compact numerical methods for computers
some analysis or prediction. To underline the difficulty of this task, merely
consider the alternative model
income = x1 + x3 (phosphate) (3.53)
for which the singular values are computed as 1471·19 and 0·87188, again quite
collinear. The solutions are (e) and (f) in table 3.2 and the values of R2 speak for
themselves.
A sample driver program DR0102.PAS is included on the program diskette.
Appendix 4 describes the sample driver programs and supporting procedures and
functions.
 Chapter 4

HANDLING LARGER PROBLEMS

4.1. INTRODUCTION
The previous chapter used plane rotations multiplying a matrix from the right to
orthogonalise its columns. By the essential symmetry of the singular-value decom-
position, there is nothing to stop us multiplying a matrix by plane rotations from
the left to achieve an orthogonalisation of its rows. The amount of work involved
is of order m2 n operations per sweep compared to mn 2 for the columnwise
orthogonalisation (A is m by n), and as there are normally more rows than
columns it may seem unprofitable to do this. However, by a judicious combination
of row orthogonalisation with Givens’ reduction, an algorithm can be devised
which will handle a theoretically unlimited number of rows.

4.2. THE GIVENS’ REDUCTION

The above approach to the computation of a singular-value decomposition and
least-squares solution works very well on a small computer for relatively small
matrices. For instance, it can handle least-squares regression calculations invol-
ving up to 15 economic time series with 25 years of data in less than 2000 words of
main memory (where one matrix element occupies two words of storage). While
such problems are fairly common in economics, biological and sociological
phenomena are likely to have associated with them very large numbers of
observations, m, even though the number of variables, n, may not be large. Again,
the formation of the sum-of-squares and cross-products matrix AT A and solution
via the normal equations (2.22) should be avoided. In order to circumvent the
difficulties associated with the storage of the whole of the matrix A, the Givens’
reduction can be used. A Givens’ transformation is simply a plane rotation which
transforms two vectors so that an element of one of them becomes zero. Consider
two row vectors z T and yT and a pre-multiplying rotation:

(4.1)
where
c = cos φ s = sin φ (4.2)
and φ is the angle of rotation. If Y1 is to be zero, then
–sz1 + cy1 = 0 (4.3)
so that the angle of rotation in this case is given by
tan φ = s/c = yl/z1. (4.4)
49
50 Compact numerical methods for computers
This is a simpler angle calculation than that of §3.3 for the orthogonalisation
process, since it involves only one square root per rotation instead of two. That is,
if
(4.5)
then we have

c = z 1 /p (4.6)
and
s = y1/p. (4.7)
It is possible, in fact, to perform such transformations with no square roots at
all (Gentleman 1973, Hammarling 1974, Golub and Van Loan 1983) but no way has
so far come to light for incorporating similar ideas into the orthogonalising rotation
of §3.3. Also, it now appears that the extra overhead required in avoiding the square
root offsets the expected gain in efficiency, and early reports of gains in speed now
appear to be due principally to better coding practices in the square-root-free
programs compared to their conventional counterparts.
The Givens’ transformations are assembled in algorithm 3 to triangularise a real
m by n matrix A. Note that the ordering of the rotations is crucial, since an
element set to zero by one rotation must not be made non-zero by another.
Several orderings are possible; algorithm 3 acts column by column, so that
rotations placing zeros in column k act on zeros in columns 1, 2, . . . , (k - 1) and
leave these elements unchanged. Algorithm 3 leaves the matrix A triangular, that
is
A [i,j] = 0 for i > j (4.8)
which will be denoted R. The matrix Q contains the transformations, so that the
original m by n matrix is
A = QR. (4.9)
In words, this procedure simply zeros the last (m – 1) elements of column 1,
then the last (m – 2) elements of column 2, . . . , and finally the last ( m – n )
elements of column n.
Since the objective in considering the Givens’ reduction was to avoid storing a
large matrix, it may seem like a step backwards to discuss an algorithm which
introduces an m by m matrix Q. However, this matrix is not needed for the
solution of least-squares problems except in its product Q T b with the right-hand
side vector b. Furthermore, the ordering of the rotations can be altered so that
they act on one row at a time, requiring only storage for this one row and for the
resulting triangular n by n matrix which will again be denoted R, that is

(4.10)

In the context of this decomposition, the normal equations (2.22) become

(4.11)
 Handling larger problems 51
Thus the zeros below R multiply the last (m – n) elements of
(4.12)
where d1 is of order n and d2 of order (m – n). Thus
AT Ax = RT Rx
= R T dl + 0d2 = AT b. (4.13)
These equations are satisfied regardless of the values in the vector d2 by
solutions x to the triangular system
Rx = d1. (4.14)
This system is trivial to solve if there are no zero elements on the diagonal of R.
Such zero elements imply that the columns of the original matrix are not linearly
independent. Even if no zero or ‘small’ element appears on the diagonal, the
original data may be linearly dependent and the solution x to (4.14) in some way
‘unstable’.

Algorithm 3. Givens’ reduction of a real rectangular matrix

procedure givens(nRow,nCol : integer; (size of matrix to be decomposed)
var A, Q: rmatrix); (the matrix to be decomposed
which with Q holds the resulting decomposition)
{alg03.pas ==
Givens’ reduction of a real rectangular matrix to Q * R form.
This is a conventional version, which works one column at a time.

Copyright 1988 J. C. Nash

}
var
i, j, k, mn: integer; {loop counters and array indices}
b, c, eps, p, s : real; {angle parameters in rotations}
begin
writeln(‘alg03.pas -- Givens’,chr(39),’ reduction -- column-wise’);
{STEP 0 -- partly in the procedure call}
mn := nRow; if nRow>nCol then mn := nCo1; {mn is the minimum of nRow
and nCo1 and gives the maximum size of the triangular matrix
resulting from the reduction. Note that the decomposition is
still valid when nRow<nCol, but the R matrix is then
trapezoidal, i.e. an upper trianglular matrix with added
columns on the right.}
for i := 1 to nRow do
begin {set Q to a unit matrix of size nRow}
for j := 1 to nRow do Q[i,j] := 0.0;
Q[i,i] := 1.0;
end; {loop on i -- Q now a unit matrix}
eps := calceps; {the machine precision}
for j := 1 to (mn-1) do {main loop on diagonals of triangle} {STEP 1}
begin {STEP 2}
for k := (j+1) to nRow do {loop on column elements}
begin {STEP 3}
c := Au[j,j]; s := A[k,j]; {the two elements in the rotation}
52 Compact numerical methods for computers
Algorithm 3. Givens’ reduction of a real rectangular matrix (cont.)
b := abs(c); if abs(s)>b then b := abs(s);
if b>0 then
begin {rotation is needed}
c := c/b; s := s/b; {normalise elements to avoid over- or under-flow}
p := sqrt(c*c+s*s); {STEP 4}
s := s/p;
if abs(s)>=eps then {STEP 5}
begin {need to carry out rotations} {STEP 6}
c := c/p;
for i := 1 to nCo1 do {STEP 7 -- rotation of A}
begin
p := A[j,i]; A[j,i] := c*p+s*A[k,i]; A[k,i] := -s*p+c*A[k,i];
end; {loop on i for rotation of A}
for i := 1 to nRow do {STEP 8 -- rotation of Q. Note: nRow not nCo1.}
begin
p := Q[i,j]; Q[i,jl := c*p+s*Q[i,k]; Q[i,k] := -s*p+c*Q[i,k];
end; {loop on i for rotation of Q}
end; {if abs(s)>=eps}
end; {if b>0}
end; {loop on k -- the end-loop is STEP 9}
end; {loop on j -- the end-loop is STEP 10}
end; {alg03.pas == Givens’ reduction}

After the Givens’ procedure is complete, the array A contains the triangular factor R in rows 1
to mn. If nRow is less than nCol, then the right-hand (nCo1 – nRow) columns of array A contain the
transformed columns of the original matrix so that the product Q*R = A, in which R is now
trapezoidal. The decomposition can be used together with a back-substitution algorithm such as
algorithm 6 to solve systems of linear equations.
The order in which non-zero elements of the working array are transformed to zero is not
unique. In particular, it may be important in some applications to zero elements row by row
instead of column by column. The ,file alg03a.pas on the software disk presents such a row-wise
variant. Appendix 4 documents driver programs DR03.PAS and DR03A.PAS which illustrate
how the two Givens’ reduction procedures may be used.
Example 4.1. The operation of Givens’ reduction
The following output of a Data General ECLIPSE operating in six hexadecimal
digit arithmetic shows the effect of Givens’ reduction on a rectangular matrix. At
each stage of the loops of steps 1 and 2 of algorithm 3 the entire Q and A matrices
are printed so that the changes are easily seen. The loop parameters j and k as
well as the matrix elements c = A[j,j] and s = A[k,j] are printed also. In this
example, the normalisation at step 3 of the reduction is not necessary, and the
sine and cosine of the angle of rotation could have been determined directly from
the formulae (4.5), (4.6) and (4.7).
The matrix chosen for this example has only rank 2. Thus the last row of the
FINAL A MATRIX is essentially null. In fact, small diagonal elements of the
triangular matrix R will imply that the matrix A is ‘nearly’ rank-deficient.
However, the absence of small diagonal elements in R, that is, in the final array A,
do not indicate that the original A is of full rank. Note that the recombination of
 Handling larger problems 53
the factors Q and R gives back the original matrix apart from very small errors
which are of the order of the machine precision multiplied by the magnitude of
the elements in question.
*RUN
TEST GIVENS - GIFT - ALG 3 DEC: 12 77
SIZE -- M= ? 3 N= ? 4
MTIN - INPUT M BY N MATRIX
ROW 1 : ? 1 ? 2 ? 3 ? 4
ROW 2 : ? 5 ? 6 ? 7 ? 8
ROW 3 : ? 9 ? 10 ? 11 ? 12
ORIGINAL A MATRIX
ROW 1 : 1 2 3 4
ROW 2 : 5 6 7 8
HOW 3 : 9 10 11 12
GIVENS TRIANGULARIZATION DEC: 12 77
Q MATRIX
ROW 1 : 1 0 0
ROW 2 : 0 1 0
ROW 3 : 0 0 1
J= 1 K= 2 A[J,J]= 1 A[K,J]= 5
A MATRIX
ROW 1 : 5.09902 6.27572 7.45242 8.62912
ROW 2 : -1.19209E-07 -.784466 -1.56893 -2.3534
ROW 3 : 9 10 11 12
Q MATRIX
ROW 1 : .196116 -.980581 0
ROW 2 : .980581 .l96116 0
ROW 3 : 0 0 1
J = 1 K= 3 A[J,J]= 5.09902 A[K,J]= 9
A MATRIX
ROW 1 : 10.3441 11.7942 13.2443 14.6944
ROW 2 : -1.19209E-07 -.784466 -1.56893 -2.3534
ROW 3 : 0 -.530862 -1.06172 -1.59258
Q MATRIX
ROW 1 : 9.66738E-02 -.980581 -.170634
ROW 2 : .483369 .196116 -.853168
ROW 3 : .870063 0 .492941
J= 2 K= 3 A[J,J]=-.784466 A[K,J]=-.530862
FINAL A MATRIX
ROW 1 : 10.3441 11.7942 13.2443 14.6944
ROW 2 : 9.87278E-08 .947208 1.89441 2.84162
ROW 3 : -6.68l09E-08 0 -9.53674E-07 -1.90735E-06

FINAL Q MATRIX
ROW 1 : 9.66738E-02 .907738 -.40825
ROW 2 : .483369 .315737 .816498
ROW 3 : .870063 .276269 -.4408249
RECOMBINATION
ROW 1 : 1 2.00001 3.00001 4.00001
ROW 2 : 5.00001 6.00002 7.00002 8.00002
ROW 3 : 9.00001 10 11 12
54 Compact numerical methods for computers
4.3. EXTENSION TO A SINGULAR-VALUE DECOMPOSITION

In order to determine if linear dependencies are present, it is possible to extend

the Givens’ reduction and compute a singular-value decomposition by ortho-
gonalising the rows of R by plane rotations which act from the left. It is not
necessary to accumulate the transformations in a matrix U; instead they can be
applied directly to Q T b, in fact, to the first n elements of this vector which form
d1. The rotations can be thought of as acting all at once as the orthogonal matrix
P T. Applying this to equation (4.14) gives
PT R x = PT d1 = f. (4.15)
T
However, the rows of P R are orthogonal, that is
PT R = SVT (4.16)
with
SVT VS = S2 . (3.17)
Combining the Givens’ reduction and orthogonalisation steps gives

P T Q T A = PT (4.18)
or
(4.19)

which is a singular-value decomposition.

As in the case of the columnwise orthogonalisation, small singular values (i.e.
rows of P TR having small norm) will cause V to possess some unnormalised rows
having essentially zero elements. In this case (4.17) will not be correct. since

(4.20)

where k is the number of singular values larger than some pre-assigned tolerance
for zero. Since in the solution of least-squares problems these rows always act
only in products with S or S+, this presents no great difficulty to programming an
algorithm using the above Givens’ reduction/row orthogonalisation method.

4.4. SOME LABOUR-SAVING DEVICES

The above method is not nearly so complicated to implement as it may appear.

Firstly, all the plane rotations are row-wise for both the Givens’ reduction and the
orthogonalisation. Moreover, one or more (say g) vectors b can be concatenated
with the matrix A so that rotations do not have to be applied separately to these,
but appear to act on a single matrix.
The second observation which reduces the programming effort is that the rows
of this matrix (A, b) are needed only one at a time. Consider a working array
 Handling larger problems 55
(n + 1) by (n + g) which initially has all elements in the first n rows equal to zero.
Each of the m observations or rows of (A, b) can be loaded in succession into the
(n + 1)th row of the working array. The Givens’ rotations will suitably fill up the
workspace and create the triangular matrix R. The same workspace suffices for the
orthogonalisation. Note that the elements of the vectors d2 are automatically left
in the last g elements of row (n + 1) of the working array when the first n have
been reduced to zero. Since there are only (m – n) components in each d2, but m
rows to process, at least n of the values left in these positions will be zero. These
will not necessarily be the first n values.
A further feature of this method is that the residual sum of squares, r T r, is
equal to the sum of squared terms This can be shown quite easily since

r T r = (b – Ax) T (b – Ax)
= bTb – bT Ax – xTA Tb + xTATAx. (4.21)
By using the normal equations (2.22) the last two terms of this expression cancel
leaving
r T r = b T b – b T Ax. (4.22)
If least-squares problems with large numbers of observations are being solved
via the normal equations, expression (4.22) is commonly used to compute the
residual sum of squares by accumulating bT b, AT A and AT b with a single pass
through the data. In this case, however, (4.22) almost always involves the
subtraction of nearly equal numbers. For instance, when it is possible to approxi-
mate b very closely with Ax, then nearly all the digits in b T b will be cancelled by
those in b TAx, leaving a value for r T r with very few correct digits.
For the method using rotations, on the other hand, we have
(4.23)
and
(4.24)

by equation (4.12). Hence, by substitution of (4.23) and (4.24) into (4.22) we

obtain
(4.25)
The cancellation is now accomplished theoretically with the residual sum of
squares computed as a sum of positive terms, avoiding the digit cancellation.
The result (4.25) is derived on the assumption that (4.14) holds. In the
rank-deficient case, as shown by k zero or ‘small’ singular values, the vector f in
equation (4.15) can be decomposed so that

(4.26)

where f1 is of order (n – k) and f 2 of order k. Now equation (4.24) will have the
form
(4.27)
56 Compact numerical methods for computers
by application of equation (4.16) and the condition that Sk+l, Sk+2, . . . , Sn, are all
‘zero’. Thus, using
(4.28)
and (4.22) with (4.27) and (4.23), the residual sum of squares in the rank-deficient
case is
(4.29)
From a practical point of view (4.29) is very convenient, since the computation of
the residual sum of squares is now clearly linked to those singular values which
are chosen to be effectively zero by the user of the method. The calculation is
once again as a sum of squared terms, so there are no difficulties of digit
cancellation.
The vector
(4.30)

in the context of statistical calculations is referred to as a set of uncorrelated

residuals (Golub and Styan 1973).
Nash and Lefkovitch (1976) report other experience with algorithm 4. In
particular, the largest problem I have solved using it involved 25 independent
variables (including a constant) and two dependent variables, for which there were
196 observations. This problem was initially run on a Hewlett-Packard 9830
calculator, where approximately four hours elapsed in the computation. Later the
same data were presented to a FORTRAN version of the algorithm on both Univac
1108 and IBM 370/168 equipment, which each required about 12 seconds of
processor time. Despite the order-of-magnitude differences in the timings bet-
ween the computers and the calculator, they are in fact roughly proportional to
the cycle times of the machines. Moreover, as the problem has a singularity of
order 2, conventional least-squares regression programs were unable to solve it,
and when it was first brought to me the program on the HP 9830 was the only one
on hand which could handle it.
Algorithm 4. Givens’ reductions, singular-value decomposition and least-squares
solution
procedure GivSVD( n : integer; {order of problem}
nRHS: integer; {number of right hand sides}
var B: x-matrix; {matrix of solution vectors}
var rss: r-vector; {residual sums of squares}
var svs: x-vector; {singular values}
var W: rmatrix; {returns V-transpose}
var nobs : integer); {number of observations}

{alg04.pas ==
Givens’ reduction, singular value decomposition and least squares
solution.

In this program, which is designed to use a very small working array yet
solve least squares problems with large numbers of observations, we do not
explicitly calculate the U matrix of the singular value decomposition.
 Handling larger problems 57
Algorithm 4. Givens’ reductions, singular-value decomposition and least-squares sol-
ution (cont.)
One could save the rotations and carefully combine them to produce the U
matrix. However, this algorithm uses plane rotations not only to zero
elements in the data in the Givens’ reduction and to orthogonalize rows of
the work array in the svd portion of the code, but also to move the data
into place from the (n+1)st row of the working array into which the data
is read. These movements i.e. of the observation number nobs,
would normally move the data to row number nobs of the original
matrix A to be decomposed. However, it is possible, as in the array given
by data file ex04.cnm
3 1 <--- there are 3 columns in the matrix A
and 1 right hand side
-999 <--- end of data flag
1 2 3 1 <--- the last column is the RHS vector
2471
2221
5311
-999 0 0 0 <--- end of data row
that this movement does not take place. This is because we use a complete
cycle of Givens’ rotations using the diagonal elements W[i,j], j := 1 to
n, of the work array to zero the first n elements of row nobs of the
(implicit) matrix A. In the example, row 1 is rotated from row 4 to row 1
since W is originally null. Observation 2 is loaded into row 4 of W, but
the first Givens’ rotation for this observation will zero the first TWO
elements because they are the same scalar multiple of the corresponding
elements of observation 1. Since W[2,2] is zero, as is W[4,2], the second
Givens’ rotation for observation 2 is omitted, whereas we should move the
data to row 2 of W. Instead, the third and last Givens’ rotation for
observation 2 zeros element W[4,3] and moves the data to row 3 of W.
In the least squares problem such permutations are irrelevant to the final
solution or sum of squared residuals. However, we do not want the
rotations which are only used to move data to be incorporated into U.
Unfortunately, as shown in the example above, the exact form in which such
rotations arise is not easy to predict. Therefore, we do not recommend
that this algorithm be used via the rotations to compute the svd unless
the process is restructured as in Algorithm 3. Note that in any event a
large data array is needed.
The main working matrix W must be n+l by n+nRHS in size.
Copyright 1988 J. C. Nash
}
var
count, EstRowRank, i, j, k, m, slimit, sweep, tcol : integer;
bb, c, e2, eps, p, q, r, s, tol, trss, vt : real;
enddata : boolean;
endflag : real;
procedure rotnsub; {to allow for rotations using variables local
to Givsvd. c and s are cosine and sine of
angle of rotation.}
var
i: integer;
r: real;
58 Compact numerical methods for computers
Algorithm 4. Givens’ reductions, singular-value decomposition and least-squares sol-
ution (cont.)
begin
for i := m to tcol do {Note: starts at column m, not column 1.}
begin
r := W[j,i];
W[j,i] := r*c+s*W[k,i];
W[k,i] := -r*s+c*W[k,i];
end;
end; {rotnsub}
begin {Givsvd}
writeln(‘alg04.pas -- Givens’,chr(39),
‘reduction, svd, and least squares solution’);
Write(‘Order of 1s problem and no. of right hand sides:’);
readln(infile,n,nRHS); {STEP 0}
if infname<>‘con’ then writeln(n,‘ ’,nRHS);
write(‘Enter a number to indicate end of data’);
readln(infile,endflag);
if infname<>‘con’ then writeln(endflag);
tcol := n+nRHS; {total columns in the work matrix}
k := n+1; {current row of interest in the work array during Givens’ phase}
for i := l to n do
for j := 1 to tcol do
W[i,j] := 0.0; {initialize the work array}
for i := 1 to nRHS do rss[i] := 0.0; {initialize the residual sums of squares}
{Note that other quantities, in particular the means and the total
sums of squares will have to be calculated separately if other
statistics are desired.}
eps := calceps; {the machine precision}
tol := n*n*eps*eps; {a tolerance for zero}
nobs := 0; {initially there are no observations]
{STEP 1 -- start of Givens’ reduction}
enddata := false; {set TRUE when there is no more data. Initially FALSE.}
while (not enddata) do
begin {main loop for data acquisition and Givens’ reduction}
getobsn(n, nRHS, W, k, endflag, enddata); {STEP 2}
if (not enddata) then
begin {We have data, so can proceed.} {STEP 3}
nobs := nobs+1; {to count the number of observations}
write(‘Obsn’,nobs,‘ ’);
for j := 1 to (n+nRHS) do
begin
write(W[k,j]:10:5,‘ ’);
if (7 * (j div 7) = j) and (j<n+nRHS) then writeln;
end;
writeln;
for j := 1 to (n+nRHS) do
begin {write to console file}
end;
for j := 1 to n do {loop over the rows of the work array to
move information into the triangular part of the
Givens’ reduction} {STEP 4}
begin
m := j; s := W[k,j]; c := W[j,j]; {select elements in rotation}
 Handling larger problems 59
Algorithm 4. Givens’ reductions, singular-value decomposition and least-squares sol-
ution (cont.)
bb := abs(c); if abs(s)>bb then bb := abs(s);
if bb>0.0 then
begin {can proceed with rotation as at least one non-zero element}
c := c/bb; s := s/bb; p := sqrt(c*c+s*s); {STEP 7}
s := s/p; {sin of angle of rotation}
if abs(s)>=tol then
begin {not a very small angle} {STEP8}
c := c/p; {cosine of angle of rotation}
rotnsub; {to perform the rotation}
end; {if abs(s)>=tol}
end; {if bb>0.0}
end; {main loop on j for Givens’ reduction of one observation} {STEP 9}
{STEP 10 -- accumulate the residual sums of squares}
write(‘Uncorrelated residual(s):’);
for j := 1 to nRHS do
begin
rss[j] := rss[j]+sqr(W[k,n+j]); write(W[k,n+j]:10,‘ ’);
if (7 * (j div 7) = j) and (j < nRHS) then
begin
writeln;
end;
end;
writeln;
{NOTE: use of sqr function which is NOT sqrt.}
end; {if (not enddata)}
end; {while (not enddata)}
{This is the end of the Givens’ reduction part of the program.
The residual sums of squares are now in place. We could find the
least squares solution by back-substitution if the problem is of full
rank. However, to determine the approximate rank, we will continue
with a row-orthogonalisation.}
{STEP 11} {Beginning of svd portion of program.}
m := 1; {Starting column for the rotation subprogram}
slimit := n div 4; if slimit< then slimit := 6; {STEP 12}
{This sets slimit, a limit on the number of sweeps allowed.
A suggested limit is max([n/4], 6).}
sweep := 0; {initialize sweep counter}
e2 := l0.0*n*eps*eps; {a tolerance for very small numbers}
tol := eps*0.1; {a convergence tolerance}
EstRowRank := n; {current estimate of rank};
repeat
count := 0; {to initialize the count of rotations performed}
for j := 1 to (EstRowRank-1) do {STEP 13}
begin {STEP 14}
for k := (j+1) to EstRowRank do
begin {STEP 15}
p := 0.0; q := 0.0; r := 0.0;
for i := 1 to n do
begin
p := p+W[j,i]*W[k,i]; q := q+sqr(W[j,i]); r := r+sqr(W[k,i]);
end; {accumulation loop}
svs[j] := q; svs[k] := r;
60 Compact numerical methods for computers
Algorithm 4. Givens’ reductions, singular-value decomposition and least-squares sol-
ution (cont.)

{Now come important convergence test considerations.

First we will decide if rotation will exchange order of rows.}
{STEP 16 If q<r then goto step 19}
{Check if the rows are ordered.}
if q>= r then
begin {STEP 17 Rows are ordered, so try convergence test.}
if not ((q<=e2*svs[1]) or (abs(p)c=tol*q)) then
{First condition checks for very small row norms in BOTH rows,
for which no rotation makes sense. The second condition
determines if the inner product is small with respect to the
larger of the rows, which implies a very small rotation angle.}
begin {revised STEP 18}
{columns are in order, but not converged to smallinner product.
Calculate angle and rotate.}
p := p/q; r := 1-r/q; vt := sqrt(4*p*p + r*r);
c := sqrt(0.5*(1+r/vt)); s := p/(vt*c);
rotnsub; {STEP 19 in original algorithm}
count := count+1;
end;
end
else {q<r, columns out of order -- must rotate}
{revised STEP 16. Note: r > q, and cannot be zero since both are
sums of squares for the svd. In the case of a real symmetric
matrix, this assumption must be questioned.}
begin
p := p/r; q := q/r-1; vt := sqrt(4*p*p + q*q);
s := sqrt(0.5*(1-q/vt));
if p<0 then s := -s;
c := p/(vt*s);
rotnsub; {STEP 19 in original algorithm}
count := count+1;
end;
{Both angle calculations have been set up so that large numbers
do not occur in intermediate quantities. This is easy in the svd
case, since quantities q and r cannot be negative.}
{STEP 20 has been removed, since we now put the number of
rotations in count, and do not count down to zero.}
end; {loop on k -- end-loop is STEP 21}
end; (loop on j)
sweep := sweep +1;
writeln( ‘Sweep’,sweep,‘ ’,count,‘rotations performed’);
{Set EstColRank to largest column index for which
svs[column index] > (svs[1]*tol + tol*tol)
Note how Pascal expresses this more precisely.}
while (EstRowRank >= 3) and (svs[EstRowRank] <= svs[1]*tol+tol*tol)
do EstRowRank := EstRowRank-1;
until (sweep>slimit) or (count=0); {STEP 22}
{Singular value decomposition now ready for extraction of information
and formation of least squares solution.}
writeln(‘Singular values and principal components’);
for j := 1 to n do {STEP 23}
begin
s := svs[j];
 Handling larger problems 61
Algorithm 4. Givens’ reductions, singular-value decomposition and least-squares sol-
ution (cont.)
s := sqrt(s); svs[j] := s; {to save the singular value}
writeln(‘Singular value[‘,j,’]= ’,s);
if s>=tol then
begin
for i := 1 to n do W[j,i] := W[j,i]/s;
for i := 1 to n do
begin
if (8 * (i div 8) = i) and (i<n) then
begin
writeln;
end;
end; {for i=1...}
{principal component is a column of V or a row of V-transpose. W
stores V-transpose at the moment.}
writeln;
end; {if s>=tol}
{Principal components are not defined for very small singular values.}
end; {loop on j over the singular values}
{STEP 24 -- start least squares solution}
q := 0.0; {to ensure one pass of least squares solution}
while q>=0.0 do
begin
write(‘Enter a tolerance for zero (<0 to exit)’);
readln(infile,q);
if infname<>‘con’ then writeln(q);
if q>=0.0 then
begin
{For each value of the tolerance for zero entered as q we must
calculate the least squares solution and residual sum of squares
for each right hand side vector. The current elements in columns
n+1 to n+nRHS of the work array W give the contribution of each
principal coordinate to the least squares solution. However, we do
not here compute the actual principal coordinates for reasons
outlined earlier.}
for i := 1 to nRHS do {STEP 25}
begin
trss := rss[i]; {get current sum of squared residuals}
for j := 1 to n do {loop over the singular values -- STEP 26}
begin {STEP 27}
p := 0.0;
for k := l to n do
begin
if svs[k]>q then p := p+W[k,j]*W[k,n+i]/svs[k];
end; {loop over singular values}
B[j,i] := p; {to save current solution -- STEP 28}
writeln(‘Solution component [‘,j,’]= ’,p);
if svs[j]<=q then trss := trss+sqr(W[j,n+i]); {to adjust the
residual sum of squares in the rankdeficient case}
end; {loop on j -- end-loop is STEP 29}
writeln(‘Residual sum of squares = ’,trss);
end; {loop on i -- end-loop is STEP 30}
end; {if q>=0.0}
end; {while q>=0.0}
end; {alg04.pas -- Givens’ reduction, svd, and least squares solution}
62 Compact numerical methods for computers
Example 4.2. The use of algorithm 4
In the first edition, a Hewlett-Packard 9830A desk computer was used to solve a
particular linear least-squares regression problem. This problem is defined by the
data in the file EX04.CNM on the software diskette. Using the driver program
DR04.PAS, which is also on the diskette according to the documentation in appendix
4, gives rise to the following output.

dr04.pas -- run Algorithm 4 problems -- Givens’ reduction,

1989/06/03 16:09:47
File for input of control data ([cr] for keyboard) ex04.cnm
File for console image ([cr] = nu1) out04.
alg04. pas -- Givens' reduction, svd, and least squares solution
Order of 1s problem and no. of right hand sides = 51
Enter a number to indicate end of data -9.9900000000E+02
Obsn 1 563.00000 262.00000 461.00000 221.00000 1.00000 305.00000
Uncorrelated residual(s) : 0.0000E+00
Obsn 2 658.00000 291.00000 473.00000 222.00000 1.00000 342.00000
Uncorrelated residual(s) : 0.0000E+00
Obsn 3 676.00000 294.00000 513.00000 221.00000 1.00000 331.00000
Uncorrelated residual(s) : 0.0000E+00
Obsn 4 749.00000 302.00000 516.00000 218.00000 1.00000 339.00000
Uncorrelated residual(s) : 0.0000E+00
Obsn 5 834.00000 320.00000 540.00000 217.00000 1.00000 354.00000
Uncorrelated residual(s) : 0.0000E+00
Obsn 6 973.00000 350.00000 596.00000 218.00000 1.00000 369.00000
Uncorrelated residual(s) : -6.563E-02
Obsn 7 1079.00000 386.00000 650.00000 218.00000 1.00000 378.00000
Uncorrelated residual(s) : -9.733E+00
Obsn 8 1151.00000 401.00000 676.00000 225.00000 1.00000 368.00000
Uncorrelated residual(s) : -6.206E+00
Obsn 9 1324.00000 446.00000 769.00000 228.00000 1.00000 405.00000
Uncorrelated residual(s) : 1.7473E+01
Obsn 10 1499.00000 492.00000 870.00000 230.00000 1.00000 438.00000
Uncorrelated residual(s) : 1.5054E+O1
Obsn 11 1690.00000 510.00000 907.00000 237.00000 1.00000 438.00000
Uncorrelated residual(s) : 7.4959E+00
Obsn 12 1735.00000 534.00000 932.00000 235.00000 1.00000 451.00000
Uncorrelated residual(s) : 1.0754E+00
Obsn 13 1778.00000 559.00000 956.00000 236.00000 1.00000 485.00000
Uncorrelated residual(s) : 1.5580E+O1
Sweep 1 10 rotations performed
Sweep 2 10 rotations performed
Sweep 3 2 rotations performed
Sweep 4 0 rotations performed
Singular values and principal components
 Handling larger problems 63
Singular value [1]= 5.2985598853E+03
0.82043 0.27690 0.47815 0.14692 0.00065
Singular value [2]= 3.4551146213Et02
-0.49538 0.30886 0.46707 0.66411 0.00322
Singular value [3]= 3.6112521703E+01
-0.26021 -0.12171 0.71337 -0.63919 -0.00344
Singular value [4]= 2.1420869565E+01
0.11739 -0.90173 0.21052 0.35886 0.00093
Singular value [5]= 5.1382810120E-02
0.00006 -0.00075 0.00045 -0.00476 0.99999
Enter a tolerance for zero (<0 to exit) 0.0000000000E+00
Solution component [1]= -4.6392433678E-02
Solution component [2]= 1.01938655593+00
Solution component [3]= -1.5982291948E-01
Solution component [4]= -2.9037627732E-01
Solution component [5]= 2.0778262574Et02
Residual sum of squares = 9.6524564856E+02
Enter a tolerance for zero (<0 to exit) 1.0000000000E+00
Solution component [1]= -5.8532203918E-02
Solution component [2]= 1.1756920631E+00
Solution component [3]= -2.5228971048E-01
Solution component [4]= 6.9962158969E-01
Solution component [5]= 4.3336659982E-03
Residual sum of squares = 1.0792302647E+03
Enter a tolerance for zero (<0 to exit) -1.0000000000E+00

4.5. RELATED CALCULATIONS

It sometimes happens that a least-squares solution has to be updated as new data
are collected or become available. It is preferable to achieve this by means of a
stable method such as the singular-value decomposition. Chambers (1971) discus-
ses the general problem of updating regression solutions, while Businger (1970)
has proposed a method for updating a singular-value decomposition. However,
the idea suggested in the opening paragraph of this chapter, in particular to
orthogonalise (n + 1) rows each of n elements by means of plane rotations, works
quite well. Moreover, it can be incorporated quite easily into algorithm 4, though
a little caution is needed to ensure the correct adjustment of quantities needed to
compute statistics such as R2. Nash and Lefkovitch (1977) present both FORTRAN
and BASIC programs which do this. These programs are sub-optimal in the sense
that they perform the normal sweep strategy through the rows of W, whereas
when a new observation is appended the first n rows are already mutually
orthogonal. Because the saving only applies during the first sweep, no special
steps have been taken to employ this knowledge. Unfortunately, each new
orthogonalisation of the rows may take as long as the first, that is, the one that
follows the Givens’ reduction. Perhaps this is not surprising since new observa-
tions may profoundly change the nature of a least-squares problem.
64 Compact numerical methods for computers
The method suggested is mainly useful for adding single observations, and other
approaches are better if more than a very few observations are to be included. For
instance, one could update the triangular form which results from the Givens’
reduction if this had been saved, then proceed to the singular-value decomposition
as in algorithm 4.
No methods will be discussed for removing observations, since while methods
exist to accomplish this (see Lawson and Hanson 1974, pp 225-31), the opera-
tion is potentially unstable. See also Bunch and Nielsen (1978).
For instance, suppose we have a Givens’ QR decomposition of a matrix A (or
any other QR decomposition with Q orthogonal and R upper-triangular), then add
and delete a row (observation) denoted y T. Then after the addition of this row,
the (1, 1) elements of the matrices are related by

(4.31)

where the tilde is used to indicate matrices which have been updated. Deletion of
y T now requires the subtraction

(4.32)

to be performed in some way or another, an operation which will involve digit

cancellation if y1 and are close in magnitude. The same difficulty may of
course occur in other columns-the first is simply easier to illustrate. Such cases
imply that an element of yT dominates the column in which it occurs and as such
should arouse suspicions about the data. Chambers’ (1971) subroutine to delete
rows from a QR decomposition contains a check designed to catch such occur-
rences.
Of interest to those users performing regression calculations are the estimates of
standard errors of the regression coefficients (the least-squares solution elements).
The traditional standard error formula is

SE(bi ) = ( σ
2
(AT A) i i - 1 )½ (4.33)

where σ 2 is an estimate of the variance of data about the fitted model calculated by
dividing the sum of squared residuals by the number of degrees of freedom (nRow –
nCol) = (nRow – n). The sum of squared residuals has already been computed in
algorithm 4, and has been adjusted for rank deficiency within the solution phase of
the code.
The diagonal elements of the inverse of the sum of squares and cross-products
matrix may seem to pose a bigger task. However, the singular-value decomposition
leads easily to the expression
T
(ATA)-1 = VS + S+ V . (4.34)

In particular, diagonal elements of the inverse of the sum of squares and cross-
 Handling larger problems 65
products matrix are

(4.35)

Thus, the relevant information for the standard errors is obtained by quite simple
row sums over the V matrix from a singular-value decomposition. When the original
A matrix is rank deficient, and we decide (via the tolerance for zero used to select
‘non-zero’ singular values) that the rank is r, the summation above reduces to

(4.36)

However, the meaning of a standard error in the rank-deficient case requires careful
consideration, since the standard error will increase very sharply as small singular
values are included in the summation given in (4.36). I usually refer to the dispersion
measures computed via equations (4.33) through (4.36) for rank r < n cases as
‘standard errors under the condition that the rank is5 (or whatever value r currently
has)‘. More discussion of these issues is presented in Searle (1971) under the topic
‘estimable functions’, and in various sections of Belsley, Kuh and Welsch (1980).
 Chapter 5

SOME COMMENTS ON THE FORMATION OF THE

T
CROSS-PRODUCTS MATRIX A A

Commonly in statistical computations the diagonal elements of the matrix

(ATA) -1 (5.1)
are required, since they are central to the calculation of variances for parameters
estimated by least-squares regression. The cross-products matrix ATA from the
singular-value decomposition (2.53) is given by
ATA = VSUT USVT = VS2 V T . (5.2)
T
This is a singular-value decomposition of A A , so that
(ATA)+ = V(S+ )2 V T . (5.3)
If the cross-products matrix is of full rank, the generalised inverse is identical to
the inverse (5.1) and, further,
S+ = S- 1 . (5.4)
Thus we have
(AT A)-1 = VS- 2VT . (5.5)
The diagonal elements of this inverse are therefore computed as simple row
norms of the matrix
VS- l . (5.6)
In the above manner the singular-value decomposition can be used to compute
the required elements of the inverse of the cross-products matrix. This means that
the explicit computation of the cross-products matrix is unnecessary.
Indeed there are two basic problems with computation of AT A. One is induced
by sloppy programming practice, the other is inherent in the formation of AT A.
The former of these occurs in any problem where one of the columns of A is
constant and the mean of each column is not subtracted from its elements. For
instance, let one of the columns of A (let it be the last) have all its elements equal
to 1. The normal equations (2.22) then yield a cross-products matrix with last row
(and column), say the nth,
(5.7)
But
(5.8)

66
 Some comments on the formation of the cross-products matrix 67
where is the mean of the jth column of the m by n matrix A. Furthermore, the
right-hand side of the nth normal equation is
(5.9)
This permits xn to be eliminated by using the nth normal equation

(5.10)

or
(5.11)

When this expression is substituted into the normal equations, the kth equation
(note carefully the bars above the symbols) becomes

(5.12)

But since
(5.13)
and
(5.14)
equation (5.12) becomes

(5.15)

which defines a set of normal equations of order (n - 1)

(A' ) TA' x' = (A') Tb' (5.16)

where A' is formed from the (n – 1) non-constant columns of A each adjusted by

subtraction of the mean and where b' is formed from b by subtraction of . x' is
simply x without xn.
Besides reducing the order of the problem, less information is lost in the
formation of (A') TA' than AT A, since the possible addition of large numbers to the
matrix is avoided. These large numbers have subsequently to be subtracted from
each other in the solution process, and this subtraction leads to digit cancellation
which one should always seek to avoid.
As an example, consider the calculation of the variance of the column vector

(5.17)
68 Compact numerical methods for computers
which has mean = 1003·5 so that

(5.18)

The variance is computed via either

(5.19)
where m = 4 is the number of elements in the vector, or since
(5.20)
by
(5.21)
Note that statisticians prefer to divide by (m – 1) which makes a change necessary
in (5.21). Equation (5.19) when applied to the example on a six decimal digit
computer gives
var(a) = (12·25 + 2·25 + 0·25 + 20·25)/4 = 35/4 = 8·75. (5.22)
By comparison, formula (5.21) produces the results in table 5.1 depending on
whether the computer truncates (chops) or rounds. The computation in exact
arithmetic is given for comparison.
By using data in deviation form, this difficulty is avoided. However, there is a
second difficulty in using the cross-products matrix which is inherent in its
formation. Consider the least-squares problem defined by

TABLE 5.1. Results from formula (5.21).

Exact Truncated Rounded

2
(a1 ) 1000000 100000 * 10 100000 * 10
(a2 ) 2 1004004 100400 * 10 100400 * 10
(a 3)2 1008016 100801* 10 100802 * 10
(a4 ) 2 1016064 101606 * 10 101606 * 10
sum 4028084 402807 * 10 402808 * 10
sum/4 1007021 100701* 10 100702 * 10
-1007012.25 -100701 * 10 -100701 * 10
var( a) 8·75 0 l * 10 = 10

An added note to caution. In this computation all the operations are

correctly rounded or truncated. Many computers are not so fastidious
with their arithmetic.
 Some comments on the formation of the cross-products matrix 69
In six-digit rounded computation this produces

which is singular since the first two columns or rows are identical. If we use
deviations from means (and drop the constant column) a singular matrix still
results. For instance, on a Data General NOVA minicomputer using a 23-bit
binary mantissa (between six and seven decimal digits), the A matrix using
deviation from mean data printed by the machine is

and the cross-products matrix as printed is

which is singular.
However, by means of the singular-value decomposition given by algorithm 1,
the same machine computes the singular values of A (not A') as
2·17533, 1·12603 and 1E–5.
Since the ratio of the smallest to the largest of the singular values is only slightly
larger than the machine precision (2-22 2·38419E-7), it is reasonable to pre-
sume that the tolerance q in the equation (3.37) should be set to some value
between 1E-5 and 1·12603. This leads to a computed least-squares solution

with a residual sum of squares

r T r = 1·68955E–5.
With the tolerance of q = 0, the computed solution is

with
T
r r = 1·68956E–4.
(In exact arithmetic it is not possible for the sum of squares with q= 0 to exceed
that for a larger tolerance.)
70 Compact numerical methods for computers
When using the singular-value decomposition one could choose to work with
deviations from means or to scale the data in some way, perhaps using columns
which are deviations from means scaled to have unit variance. This will then
prevent ‘large’ data from swamping ‘small’ data. Scaling of equations has proved a
difficult and somewhat subjective issue in the literature (see, for instance, Dahl-
quist and Björck 1974, p 181ff).
Despite these cautions, I have found the solutions to least-squares problems
obtained by the singular-value decomposition approach to be remarkably resilient
to the omission of scaling and the subtraction of means.
As a final example of the importance of using decomposition methods for
least-squares problems, consider the data (Nash and Lefkovitch 1976)

This is a regression through the origin and can be shown to have the exact solution

with a zero residual sum of squares. If we wish to use a method which only scans
the data once, that is, explicit residuals are not computed, then solution of the
normal equations allows the residual sum of squares to be computed via
r T r = b T b – bTAx. (5.23)
Alternatively, algorithm 4 can be used, to form the sum of squares by means
of the uncorrelated residuals (4.30).
The following solutions were found using a Hewlett-Packard 9830 desk cal-
culator (machine precision equal to 1E-11, but all arrays in the examples stored
in split precision equal to 1E–5):
(i) Conventional regression performed by using the Choleski decomposition
(§7.1) to solve the normal equations gave
( α) for α = 8

and r Tr = 4·22E–4

(h) for α = 64

and r T r = 0·046709.
 Some comments on the formation of the cross-products matrix 71
(ii) Algorithm 4 gave
(a) for α =8

and rT r = 0

(6) for α = 64,

and rT r = 0.

Since the first edition of this book appeared, several authors have considered
problems associated with the formation of the sum of squares and cross-products
matrix, in particular the question of collinearity. See, for example, Nash (1979b) and
Stewart (1987).
 Chapter 6

LINEAR EQUATIONS-A DIRECT APPROACH

6.1. INTRODUCTION
So far we have been concerned with solving linear least-squares problems. Now
the usually simpler problem of linear equations will be considered. Note that a
program designed to solve least-squares problems will give solutions to linear
equations. The residual sum of squares must be zero if the equations are
consistent. While this is a useful way to attack sets of equations which are
suspected to possess singular coefficient matrices, since the singular-value decom-
position permits such to be identified, in general the computational cost will be
too high. Therefore this chapter will examine a direct approach to solving systems
of linear equations. This is a variant of the elimination method taught to students
in secondary schools, but the advent of automatic computation has changed only
its form, showing its substance to be solid.

6.2. GAUSS ELIMINATION

Let us now look at this approach to the solution of equations (2.2). First note that
if A is upper-triangular so that Aij = 0 if i > j, then it is easy to solve for x by a
back-substitution, that is
(6.1)
(6.2)
and generally
(6.3)

These equations follow directly from equations (2.2) and the supposed upper- or
right-triangular structure of A. The Gauss elimination scheme uses this idea to
find solutions to simultaneous linear equations by constructing the triangular form
Rx = f (6.4)
from the original equations.
Note that each of the equations (2.2), that is

for i = 1, 2, . . . , n (6.5)

can be multiplied by an arbitrary quantity without altering the validity of the

equation; if we are not to lose any information this quantity must be non-zero.
72
 Linear equations—a direct approach 73
Furthermore, the sum of any two equations of (6.5) is also an equation of the set
(6.5). Multiplying the first equation (i.e. that for i = 1) by
mi1 = Ai1/A11 (6.6)
and subtracting it from the ith equation gives new equations
for i = 2, 3, . . ., n (6.7)
where

= Aik – mi 1 A 1 k (6.8)
and
(6.9)
But
(6.10)
so that we have eliminated all but the first element of column 1 of A . This process
can now be repeated with new equations 2, 3, . . . , n to eliminate all but the first
two elements of column 2. The element A12 is unchanged because equation 1 is
not a participant in this set of eliminations. By performing (n - 1) such sets of
eliminations we arrive at an upper-triangular matrix R. This procedure can be
thought of as an ordered sequence of multiplications by elementary matrices. The
elementary matrix which eliminates Aij will be denoted Mij and is defined by
M ij = 1 n – mij ij
(6.11)
where
mij = Aij/Ajj (6.12)
(the elements in A are all current, not original, values) and where ij is the matrix
having 1 in the position ij and zeros elsewhere, that is
(6.13)
which uses the Kronecker delta, δ ir = 1 for i = r and δ ir = 0 otherwise. The effect
on Mij when pre-multiplying a matrix A is to replace the ith row with the
difference between the ith row and mij times the jth row, that is, if
A' = M i jA (6.14)
then
for r i (6.15)
(6.16)
with k = 1, 2, . . . , n. Since Ajk = 0 for k < j, for computational purposes one need
only use k = j, ( j+ 1), . . . , n. Thus

(6.17)
= L - 1A (6.18)
74 Compact numerical methods for computers
gives the triangular matrix in question. The choice of symbol

(6.19)

is deliberate, since the matrix product is lower-triangular by virtue of the

lower-triangular nature of each Mij and the lemmas below which will be stated
without proof (see, for instance, Mostow and Sampson 1969, p 226).
Lemma 1. The product of two lower-/upper-triangular matrices is also lower-
/upper-triangular.
Lemma 2. The inverse of a lower-/upper-triangular matrix is also lower-/upper-
triangular.
By virtue of lemma 2, the matrix L (the inverse of L-l) is lower-triangular. The
elements of L are given by
0 for j > i
Lij = 1 for j = i (6.20)
m ij for j < i
This is proved simply by forming
L - 1L = 1 (6.21)
using (6.19) and (6.20). Note that (6.18) implies that
A = LR (6.22)
which is a triangular decomposition of the matrix A. It permits us to rewrite the
original equations
A x = LRx = b (6.23)
as
Rx = L- lAx = L- lb = f. (6.24)
Because we can retain the triangular structure by writing the unit matrix
1 = DD - 1 (6.25)
where D is a non-singular diagonal matrix so that
A = LR = LDD- 1R = L'R' (6.26)
the Gauss elimination is not the only means to obtain a triangular decomposition
of A.
In fact, the Gauss elimination procedure as it has been explained so far is
unsatisfactory for computation in finite arithmetic because the mij are computed
from current elements of the matrix, that is, those elements which have been
computed as a result of eliminating earlier elements in the scheme. Recall that
(6.12)
using the prime to denote current values of the matrix elements, that is, those
values which have resulted from eliminating elements in columns 1, 2, . . . , (j – 1).
 Linear equations—a direct approach 75
If is zero, we cannot proceed, and ‘small’ are quite likely to occur during
subtractions involving digit cancellations, so that multipliers mij that are large and
inaccurate are possible. However, we can ensure that multipliers mij are all less
than one in magnitude by permuting the rows of A' (and hence A) so that the
largest of for i = j, (j + 1), . . . , n, is in the diagonal or pivot position. This
modified procedure, called Gauss elimination with partial pivoting, has a large
literature (see Wilkinson (1965) for a discussion with error analysis). Since the
rows of A have been exchanged, this procedure gives the triangular decomposition
of a transformed matrix
PA = LR (6.27)
where P is the permutation matrix, simply a re-ordering of the columns of a unit
matrix appropriate to the re-ordering of the rows of A.
Particular methods exist for further minimising error propagation in the Gauss
elimination procedure by using double-precision accumulation of vector inner
products. These go by the names of Crout and Doolittle and are discussed, for
instance, by Dahlquist and Björck (1974) as well as by Wilkinson (1965). Since the
accumulation of inner products in several computer programming languages on a
variety of machines is a non-trivial operation (though on a few machines it is
simpler to accumulate in double than in single precision), these will not be
discussed here. Nor will the Gauss elimination with complete pivoting, which
chooses as pivot the largest element in the current matrix, thereby requiring both
column and row permutations. The consensus of opinion in the literature appears
to be that this involves too much work for the very few occasions when complete
pivoting is distinctly more accurate than partial pivoting.
The Gauss elimination with partial pivoting and back-substitution are now
stated explicitly. All work is done in an array A of dimension n by n + p, where p
is the number of right-hand sides b to be solved.
Algorithm 5. Gauss elimination with partial pivoting
Procedure gelim ( n : integer; {order of equations}
p : integer; {number of right hand sides}
var A : rmatrix; {equation coefficients in row order with right
hand sides built into the matrix columns n+1, . . ,n+p}
to1 : real); {pivot tolerance}

{alg05.pas == Gauss elimination with partial pivoting.

This form does not save the pivot ordering, nor does it keep
the matrix decomposition which results from the calculations.
Copyright 1988 J. C. Nash
}
var
det, s : real;
h,i,j,k: integer;
begin {STEP 0}
det := 1.0; {to initialise determinant value}
writeln(‘alg05.pas -- Gauss elimination with partial pivoting’);
for j := 1 to (n-1) do {STEP 1}
76 Compact numerical methods for computers
Algorithm 5. Gauss elimination with partial pivoting (cont.)
begin {STEP 2a}
s := abs(A[j,j]); k := j;
for h := (j+l) to n do {STEP 2b}
begin
if abs(A[h,j])>s then
begin
s := abs(A[h,j]); k := h;
end;
end; {loop on h}
if k<>j then {STEP 3 -- perform row interchange. Here we do this
explicitly and trade time for the space to store indices
and the more complicated program code.}
begin
writeln(‘Interchanging rows ’,k,‘ and ’,j);
for i := j to (n+p) do
begin
s := A[k,i]; A[k,i] := A[j,i]; A[j,i] := s;
end; {loop on i}
det := det; {to change sign on determinant because of interchange}
end; (interchange)
det := det*A[j,j]; {STEP 4}
if abs(A[j,j])<tol then
begin
writeln(‘Matrix computationally singular -- pivot < ’,tol);
halt;
end;
for k := (j+l) to n do {STEPS}
begin
A[k,j] := A[k,j]/A[j,j]; {to form multiplier m[k,j]}
for i := (j+1) to (n+p) do
A[k,i] := A[k,i]-A[k,j]*A[j,i]; {main elimination step}
end; {loop on k -- STEP 6}
det := det*A[n,n]; {STEP 7}
if abs(A[n,n])<tol then
begin
writeln(‘Matrix computationally singular -- pivot < ’,tol);
halt;
end;
end, {loop on j -- this ends the elimination steps}
writeln(‘Gauss elimination complete -- determinant = ’,det);
end; {alg05.pas}

The array A now contains the information

mij = A[i, j] for i > j
Rij = A[i, j] for i < j < n
fi(j) = A[i,j] for j = n+1, n+2, . . . , n+p
that is, the elements of the p right-hand sides.
 Linear equations—a direct approach 77
Algorithm 6. Gauss elimination back-substitution
This algorithm is designed to follow Gauss elimination (algorithm 5), but can be applied also
to systems of equations which are already triangular or which have been brought to triangular
form by other methods, for instance, the Givens’ reduction of §4.2 (algorithm 3).

procedure gebacksub(n, p:integer; {size of problem n=nRow, p=nRHS}

var A : rmatrix); {work array containing
Gauss elimination reduced coefficient
matrix and transformed right hand sides}

{alg06.pas == Gauss elimination back-substitution.

Places solutions to linear equation systems in columns n+1,..,n+p
of matrix A. Alg05.pas (Gauss elimination) must be executed first with
right hand sides in the columns n+1,..,n+p of matrix A in order
to triangularize the system of equations.
Copyright 1988 J. C. Nash
}
var
s : real; {accumulator}
i, j, k: integer;
begin
writeln(‘alg06.pas -- Gauss elimination back-substitution’);
for i:=(n+1) to (n+p) do {STEP 1}
begin
A[n,i]:=A[n,i]/A[n,n]; {STEP 2}
for j:=(n-1) down to 1 do {STEP 3}
begin
s:=A[j,i]; {STEP 4}
for k:=(j+1) to n do {STEP 5}
begin
s:=s-A[j,k]*A[k,i]; {to subtract contributions from solution
elements which have already been determined}
end; {loop on k}
A[j,i]:=s/A[j,j]; {STEP 6 -- to fix solution element j}
end; {loop on j -- STEP 7}
end; {loop on i -- STEP 8}
end; {alg06.pas}

The solutions to the triangular system(s) of equations and hence to the original equations
(2.2) are contained in columns n + 1, n + 2, . . . , n+p, of the working array.

Example 6.1. The use of linear equations and linear least-squares problems
Organisations which publish statistics frequently use indices to summarise the
change in some set of measurable quantities. Already in example 3.2 we have
used indices of the use of various chemicals in agriculture and an index for farm
income. The consumer price index, and the Dow Jones and Financial Times
indices provide other examples. Such indices are computed by dividing the
average value of the quantity for period t by the average for some base period
t = 0 which is usually given the index value 100. Thus, if the quantity is called P,
then
(6.28)
78 Compact numerical methods for computers
where

(6.29)

given n classes or types of quantity P, of which the jth has value Ptj in period t
and is assigned weight Wj in the average. Note that it is assumed that the
weighting Wj is independent of the period, that is, of time. However, the
weightings or ‘shopping basket’ may in fact change from time to time to reflect
changing patterns of product composition, industrial processes causing pollution,
stocks or securities in a portfolio, or consumer spending.
Substitution of (6.29) into (6.28) gives

Finally, letting

(6.30)
gives
(6.31)

Thus, if n periods of data It, Ptj, j = 1, . . . , n, are available, we can compute the
weightings KWj. Hence, by assuming

(6.32)

that is, that the weights are fractional contributions of each component, we can
find the value of K and each of the Wj. This involves no more nor less than the
solution of a set of linear equations. The work of solving these is, of course,
unnecessary if the person who computes the index publishes his set of weights-as
indeed is the case for several indices published in the Monthly Digest of Staristics † .
Unfortunately, many workers do not deem this a useful or courteous practice
towards their colleagues, and I have on two occasions had to attempt to discover
the weightings. In both cases it was not possible to find a consistent set of weights
over more than n periods, indicating that these were being adjusted over time.
This created some difficulties for my colleagues who brought me the problems,
since they were being asked to use current price data to generate a provisional
estimate of a price index considerably in advance of the publication of the indices
by the agency which normally performed the task. Without the weights, or even
approximate values from the latest period for which they were available, it was
not possible to construct such estimates. In one case the calculation was to have

† Monthly Digest of Statistics UK Central Statistical Office (London: HMSO).

 Linear equations—a direct approach 79
TABLE 6.1. Prices and indices.

P1 P 2 P 3 P 4 I 1 I2

1 0·5 l·3 3·6 100 100

1·1 0·5 1·36 3·6 103·718 103·718
1·l 0·5 l·4 3·6 104·487 104·487
l·25 0·6 1·41 3·6 109·167 109·167
l·3 0·6 1·412 3·95 114·974 114·974
1·28 0·6 1·52 3·9 115·897 98·4615
1·31 0·6 1·6 3·95 118·846 101·506

used various proposed oil price levels to ascertain an index of agricultural costs.
When it proved impossible to construct a set of consistent weights, it was
necessary to try to track down the author of the earlier index values.
As an example of such calculations, consider the set of prices shown in table 6.1
and two indices I1 and I2 calculated from them. I1 is computed using proportions
0·4, 0·1, 0·3 and 0·2 respectively of P1, P2, P3 and P4. I2 uses the same weights
except for the last two periods where the values 0·35, 0·15, 0·4 and 0·1 are used.
Suppose now that these weights are unknown. Then the data for the first four
periods give a set of four equations (6.31) which can be solved to give

KW =

using Gauss elimination (Data General NOVA, 23-bit binary mantissa). Applying
the normalisation (6.32) gives

W =

If these weights are used to generate index numbers for the last three periods, the
values I1 will be essentially reproduced, and we would detect a change in the
weighting pattern if the values I2 were expected.
An alternative method is to use a least-squares formulation, since if the set of
weights is consistent, the residual sum of squares will be zero. Note that there is
no constant term (column of ones) in the equations. Again on the NOVA in
23-bit arithmetic, I1 gives
80 Compact numerical methods for computers
with a residual sum of squares (using KW) over the seven periods of 4·15777E–7.
The same calculation with I2 gives a residual sum of squares of 241·112, showing
that there is not a consistent set of weights. It is, of course, possible to find a
consistent set of weights even though index numbers have been computed using a
varying set; for instance, if our price data had two elements identical in one
period, any pair of weights for these prices whose sum was fixed would generate
the same index number.

6.3. VARIATIONS ON THE THEME OF GAUSS ELIMINATION

Gauss elimination really presents only one type of difficulty to the programmer-
which of the many possible variations to implement. We have already touched
upon the existence of two of the better known ones, those of Crout and Doolittle
(see Dahlquist and Björck 1974, pp 157–8). While these methods are useful and
important, they require double-precision arithmetic to be used to full advantage,
so cannot be used effectively if the computing system at hand lacks this capability.
Bowdler et al (1966) present ALGOL versions of the Crout algorithm which
implicitly scale the rows of the coefficient matrix. These algorithms are compli-
cated by ALGOL'S lack of double-length arithmetic, necessitating calls to machine
code procedures. (This comment applies to ALGOL-60, not ALGOL-68.)
By and large I have avoided scaling within my programs because of the great
difficulty of making any reliable general recommendations. Indeed, given any two
non-singular diagonal matrices D and E, the system of equations
DAEE - 1x = D b (6.33)
has the same solution x as the equations
Ax = b. (2.2)
In scaling the equations by row multiplication we are adjusting D, which adjusts
the pivot selection. It is often recommended that the scaling factors in D be
chosen to equilibrate the matrix A, that is, so that
max |( DA)ij| = 1 for i = 1, 2, . . . , n (6.34)
j
where for the moment E is assumed to be a unit matrix. This is simply a dose of
common sense which attempts to avoid arithmetic involving numbers widely
different in magnitude. However, as Dahlquist and Björck (1974, pp 181–3)
point out, the scaling E-1 of the solution x can frustrate our efforts to stabilise the
computation. Furthermore, optimal scaling depends on knowledge of the matrix
A-1, which is not known. They therefore suggest E be chosen to reflect ‘the
importance of the unknowns’. This statement is suitably amorphous to cover
whatever situations arise, so I shall venture the opinion that the magnitudes of the
solution elements
y = E- 1x (6.35)
should be roughly equivalent. That is to say, the variables in the problem at hand
should be measured in units which give the expected solution elements
 Linear equations—a direct approach 81
approximately the same size. Is this worth the bother? I can only add that I rarely
scale sets of equations unless there is some very obvious and natural way to do it.
Similar comments apply to iterative improvement of a computed solution
(Dahlquist and Björck 1974, pp 183-5, Bowdler et al 1966). Given a computed
solution
(6.36)
if
(6.37)
then a triangular decomposition of A permits solution of
Ac = LRc = r (6.38)
for c and computation of a new solution
(6.39)
The process can be repeated until the computed solution has converged, but in
virtually all cases the improvement of the solution occurs in the first application of
(6.36) to (6.39). A similar algorithm can be used to improve least-squares
solutions (Dahlquist and Björck 1974, pp 204–5). Unfortunately these improve-
ment procedures are dependent on accurate computation of residuals, and
double-precision arithmetic must be called into play. As the systems for which this
book is designed often lack this feature, one may fall into the habit of not using
iterative improvement of linear-equation or least-squares solutions.
Even when computing in an environment where double-length arithmetic is
available, I generally do not bother to employ it. Personally, very little of my
work has concerned numbers which have arisen out of precise measurement. In
fact, my clients are often only sure of the first one or two digits of their data, so
that it is unnecessary to provide an extremely accurate solution, though it is
important in many cases to identify near-linear dependencies (hence singularities)
by means of a technique such as the singular-value decomposition.
So far in this section I have mentioned only techniques of which I do not
generally make use. To finish, then, consider the one excursion from algorithms 5
and 6 which has diverted me from time to time. This is the purely organisational
question of how the information in the working array A should be organised and
accessed. In the algorithms as presented, I have chosen to perform interchanges
explicitly and store the coefficient matrix and right-hand sides together in a single
two-dimensional array. The choice of a single working array with solutions
overwriting the right-hand sides b I feel to be the sensible one for small-computer
implementations. The choice of method for accessing the elements of this array is
less simple. Besides the direct, two-dimensional method which has been used, it is
possible to perform pivot interchanges implicitly if the pivot positions are saved,
for instance in an integer vector q so that the ith pivot is stored in A[q[i,i]. Thus
if the algorithm is started so that
q[i] = i for i = 1, 2, . . . , n (6.40)
82 Compact numerical methods for computers
then Gauss elimination and back-substitution can be carried out exactly as in
algorithms 5 and 6 if every array reference is made with A[ , ] replaced by
A[q[ , ]. However, a simplification occurs in the interchange step 3, which can
be replaced by a simple interchange of the row indices. That is, at step j, if the
pivot is in row q [k] q[j], or k j, then the indices are simply interchanged rather
than the entire rows. However, all array access operations are complicated.
Some overall increases in efficiency may be obtained if we take over the
compiler or interpreter function in accessing two-dimensional arrays. That is, we
store the working array A which is m = (n + p) by n in a single vector a of mn
elements. We can do this columnwise, so that
A[ i ,j] = a[n * (j – 1) + i] (6.41)
or row-wise, so that
A[i, j] = a[m * (i – 1) + j]. (6.42)
These translations offer some simplifications of the elimination and back-
substitution algorithms. In fact, the row-wise form (6.41) is more useful for
elimination where the index of an element is simply incremented to proceed
across a row of the coefficient matrix. For back-substitution, we need to form
matrix-vector products which oblige us to access array elements by marching
simultaneously across rows and down columns. Implicit pivoting is also possible
with a one-dimensional storage scheme. This adds just one more item to those
from which a method must be selected.
It is probably clear to my readers that I have already decided that simplest is
best and intend to stick with algorithms 5 and 6. My reasons are as follows.
(i) Despite the elegance of implicit pivoting, the extra index vector and the
program code needed to make it work are counter to the spirit of a compact
algorithm.
(ii) The implicit interchange only gains in efficiency relative to the direct method
if an interchange is needed; this is without counting the overhead which array
access via q implies. But in many instances very few interchanges are required and
the whole discussion then boils down to an argument over the likely number of
interchanges in the problem set to be solved.
(iii) In coding Gauss elimination with back-substitution and the Gauss-Jordan
reduction with various of the above choices, S G Nash and I (unpublished
work) found that the implicit pivoting methods were surprisingly prone to ‘bugs’
which were difficult to discover. This applied particularly to the one-dimensional
storage forms. Most of these errors were simple typographical errors in entry of
the code. Since it is hoped the algorithms in this book will prove straightforward
to implement, only a direct method has been included.

6.4. COMPLEX SYSTEMS OF EQUATIONS

Consider the system of equations (where i = (–1)½)
( Y+iZ) (u +i v) = g + i h. (6.43)
 Linear equations—a direct approach 83
Separating these into real and imaginary components gives the real equations
Yu – Zv = g (6.44)
Yv + Zu = h (6.45)
which is a set of linear equations (2.22) with

(6.46)

(6.47)
and
(6.48)

This is how complex systems of linear equations can be solved using real
arithmetic only. Unfortunately the repetition of the matrices Y and Z in (6.46)
means that for a set of equations of order n, 2n2 storage locations are used
unnecessarily. However, the alternative is to recode algorithms 5 and 6 to take
account of the complex arithmetic in (6.43). Bowdler et al (1966) give ALGOL
procedures to perform the Crout variant of the elimination for such systems of
equations, unfortunately again requiring double-length accumulation.

6.5. METHODS FOR SPECIAL MATRICES

The literature contains a number of methods for solving special systems of
equations. For instance, several contributions in Wilkinson and Reinsch (1971)
deal with band matrices, that is, those for which
Aij = 0 if | i– j | > k (6.49)
for some k. Thus if k = 1, the matrix is tridiagonal. While these methods are
undoubtedly useful and save memory, I have not included them in this mono-
graph because I feel any serious user with enough special problems to warrant a
method tailored to the task is likely to find and implement one. Others may only
find too many special cases tedious or bewildering. Thus no discussion of banded
or other special forms is given, though the user should be alert to triangular forms
since it is very wasteful of effort to apply Gauss elimination to a lower-triangular
matrix when simple forward-substitution will suffice. Likewise, no treatment is
included of the various iteration methods for the systems of equations arising
from partial differential equations (see Varga 1962). It should be pointed out,
however, that the Givens’ reduction can often be organised to take advantage of
patterns of zeros in matrices. Even as it stands, algorithm 3 is quite efficient for
such problems, since very little work is done when zero elements are encountered
and no pivot interchanges are made.
The only special form which will be considered is a symmetric positive definite
matrix. Chapter 7 deals with a decomposition of such a matrix useful for solving
special sets of linear equations. Chapter 8 discusses a very compact algorithm for
inverting such a matrix in situ, that is, on top of itself.
 Chapter 7

THE CHOLESKI DECOMPOSITION

7.1. THE CHOLESKI DECOMPOSITION

When the matrix A is symmetric and positive definite (see discussion below for
definition), it is possible to perform (without pivoting) the symmetric decomposi-
tion
A = LLT = RT R (7.1)
where
L = RT (7.2)
is a lower-triangular matrix. In fact, it is also possible to perform Gauss elimina-
tion in a symmetric fashion for symmetric positive definite matrices without
pivoting for stability (see Dahlquist and Björck 1974, pp 162-4).
The Choleski algorithm (Wilkinson 1965) is derived directly from (7.1), that is

(7.3)

Note that the summation runs only from 1 to the minimum of i and j due to the
triangular nature of L. Thus we have
(7.4)
so that
L11 = (A11)½. (7.5)
Furthermore
Ai1 = LilL11 (7.6)
so that we obtain
L i1 = A i1 /L 11 . (7.7)
Consider now the mth column of L which is defined for i > m by

(7.8)

with the diagonal element determined first by setting i = m. It is straightforward to

see that every element in the right-hand side of equation (7.8) comes from
columns 1, 2, . . . , (m – 1) of L or from column m of A. Since (7.5) and (7.7)
define the first column of L, we have a stepwise procedure for computing its
remaining columns, and furthermore this can be arranged so that L overwrites A
84
 The Choleski decomposition 85
within the computer. It remains to be shown that the procedure is stable and that
for i = m the right-hand side of (7.8) is positive, so no square roots of negative
numbers are required.
Firstly, A is positive definite if
x T A x >0 for all x 0. (7.9)
An equivalent statement is that all the eigenvalues of A are positive. From (7.9) it
follows by setting x to any column of the unit matrix that no diagonal element of
A can be non-positive. Likewise, by taking only xi and xi non-zero
(7.10)
which requires that the quadratic equation
z2Aii + 2zAij + Ajj = 0 (7.11)
has only complex roots. This occurs if
(7.12)
Consider now the ith step of the Choleski decomposition. For the moment
suppose that only rows 1, 2, . . . , (i - 1) of L have been computed, giving a
submatrix Li-1 which is a decomposition of the submatrix Ai-1 of A; hence

(7.13)

Following Kowalik and Osborne (1968), we have

Li - l c = a (7.14)
or
(7.15)
where Li-1 is assumed non-singular. In fact, it is positive definite providing the
positive square root is chosen in the computation of each of its diagonal elements
via (7.8). Consider now the choice in (7.9) of an x such that the first ( i – 1)
elements of x are given by xi = -1, and xj = 0 for j > i. This choice, using
(7.13) gives

(7.16)

which reduces to
Aii - cTc > 0. (7.17)
But a comparison of this with (7.8) shows that it implies the square of each
diagonal element of L is positive, so that all the elements of L are real providing A
is positive definite. Furthermore, an analysis similar to that used in (7.10), (7.11)
and (7.12) demands that
(7.18)
86 Compact numerical methods for computers
(Again, the diagonal elements must be chosen to be positive in the decomposi-
tion.) Equations (7.17) and (7.18) give bounds to the size of the subdiagonal
elements of L, which suggests the algorithm is stable. A much more complete
analysis which confirms this conjecture is given by Wilkinson (1961) who shows
the matrix LLT as computed is always close in some norm to A.
Once the Choleski decomposition has been performed, linear equations
Ax=LLT x = b (7.19)
can be solved by a combination of a forward- and a back-substitution, that is
Lv = b (7.20)
followed by
Rx = LT x = v (7.21)
T
where we have used R to emphasise the fact that L is upper-triangular. In a
computer program, b, v and x can all occupy the same storage vector, that is, v
overwrites b, and x overwrites v. The solution of (7.20) is termed forward-
substitution because the triangular structure defines the elements v j in the order
1, 2, . . . , n, that is
v l = b l/ L 1 1 (7.22)
and
for j = 2, 3, . . . , n. (7.23)

Likewise, the solution elements xj of (7.21) are obtained in the backward order n,
(n – 1), . . . , 1 from
xn= vn / Ln n (7.24)

(7.25)

(7.26)

7.2. EXTENSION OF THE CHOLESKI DECOMPOSITION TO

NON-NEGATIVE DEFINITE MATRICES
When A is non-negative definite, the inequality (7.9) becomes
x TAx > 0 for all x 0 (7.27)
and inequalities (7.10), (7.12), (7.17) and (7.18) must be amended similarly.
There is no difficulty in performing the decomposition unless a zero diagonal
element appears in L before the decomposition is complete. For L mm = 0, equa-
tions (7.3) and (7.8) are satisfied by any values of Lim for i > m. However, if we
desire L to be non-negative definite and wish to satisfy the amended form of
(7.18), that is
(7.28)
 The Choleski decomposition 87
we should set Lim = 0 for i > m. This is a relatively trivial modification to the
decomposition algorithm. Lmm is, of course, found as the square root of a quantity
which arises by subtraction, and in practice this quantity may be slightly negative
due to rounding error. One policy, adopted here, is to proceed with the decom-
position, setting all Lim = 0 for i > m even if this quantity is negative, thus
assuming the matrix A is non-negative definite. Since there may be very good
reasons for presupposing A to be non-negative definite, for instance if it has been
formed as a sum-of-squares and cross-products matrix in a least-squares regres-
sion calculation, this is not as dangerous as it appears. Furthermore the decision
to continue the decomposition in §7.1 when the computed square of Lmm is
positive, rather than greater than some tolerance for zero, has been made after
the following considerations.
(i) The decomposition is valid to the precision available in the arithmetic being
used. When zero diagonal elements arise in L they reflect linear dependencies in
the set of equations for which a solution is to be found, and any of the infinity of
solutions which exist is taken to be acceptable. However, in recognition of the
possibility that there may only be a near-linear dependence, it does not seem wise
to presume a small number is zero, since the Choleski decomposition, unlike the
singular-value decomposition (algorithm 1), does not allow the user to decide at
the time solutions are computed which small numbers are to be assumed zero.
(ii) The size of the computed square of Lmm is dependent on the scale of the
matrix A. Unless the tolerance for zero is proportional to a norm of A, its
application has an effect which is not consistent from one problem to another.
If the computed square of Lmm is non-positive, the mth column of L is
therefore set to zero
Lim = 0 for i = m, (m + 1), . . . , n. (7.29)
The forward- and back-substitutions to solve the linear equations
Ax = b (2.2)
are unfortunately not now possible since division by zero occurs. If, however, the
equations are consistent, that is, if b belongs to the column space of A, at least one
solution x exists (see, for example, Finkbeiner 1966, p 98).
Consider the forward-substitution to solve
Lv = b (7.30)
for v. If v k is set to zero whenever Lkk = 0, then solutions
LT x = v (7.31)
are solutions to (2.2) for arbitrary values of those xk for which Lkk = 0. This is, of
course, only possible if

(7.32)

which is another way of stating the requirement of consistency for the equations.
88 Compact numerical methods for computers
For a specific example, consider that Lmm = 0 as above. Thus, in the forward-
substitution v m is always multiplied by zero and could have arbitrary value, except
that in the back-substitution the mth row of LT is null. Denoting this by the vector
(7.33)
it is easily seen that
(7.34)
so that vm must be zero or the equation (7.34) is not satisfied. From (7.30) and
(7.31) one has
Lv = LLT x= b =Ax. (7.35)
Since xm is arbitrary by virtue of (7.34), the value chosen will influence the
values of all xi, i < m, so some standard choice here is useful when, for instance,
an implementation of the algorithm is being tested. I have always chosen to set
xm = 0 (as below in step 14 of algorithm 8).
The importance of the above ideas is that the solution of linear least-squares
problems by the normal equations
BT Bx = BT y (7.36)
provides a set of consistent linear equations with a symmetric non-negative
definite matrix A = BTB, that is
(7.37)

(B is presumed to be m by n). The equations (7.36) are always consistent since

the vector BT y belongs to the row space of B, which is identical to the column
space of BT B.
There remain two organisational details: (a) in any program designed to save
storage it is useful to keep only one triangle of a symmetric matrix and further to
store only the non-zero parts of triangular matrices, and (b) the forward- and
back-substitutions can be organised to overwrite υ on b and then x on v.
These ideas are incorporated into the following algorithms for the Choleski
decomposition of a non-negative definite symmetric matrix (see Healy (1968) for a
FORTRAN implementation) and solution of consistent linear equations by the
substitutions described above.

Algorithm 7. Choleski decomposition in compact storage

procedure choldcmp(n: integer; {order of problem}
var a: smatvec; {matrix to decompose}
var singmat: boolean); {singularity flag}

(alg07.pas ==
Choleski decomposition of symmetric positive definite matrix stored in
compact row-order form. a[i*(i-1)/2+j] = A[i,j]

Copyright 1988 J.C.Nash

 !The Choleski decomposition 89
Algorithm 7. Choleski decomposition in compact storage (cont.)
}
var
i,j,k,m,q: integer;
s : real; {accumulator}
begin
singmat := false; {singmat will be set true if matrix found
computationally singular}

for j := 1 to n do {STEP 1}
begin {STEP 2}
q := j*(i+1) div 2; {index of the diagonal element of row j}
if j>1 then {STEP 3}
begin {prepare for the subtraction in Eqn. (7.8). This is not needed
for the first column of the matrix.}
for i := j to n do {STEP 4}
begin
m := (i*(i-1) div 2)+j; s := a[m];
for k := 1 to (j-1) do s := s-a[m-k]*a[q-k];
a[m] := s;
end; {loop on i}
end; {of STEP 4}
if a[q]<=0.0 then {STEP 5}
begin {matrix singular}
singmat := true;
a[q] := 0.0; {since we shall assume matrix is non-negative definite)}
end;
s := sqrt(a[q]); {STEP 7}
for i := j to n do {STEP 8}
begin
m := (i*(i-1) div 2)+j;
if s=0.0 then a[m] := 0 {to zero column elements in singular case}
else a[m] := a[m]/s; {to perform the scaling}
end; (loop on i)
end; {loop on j -- end-loop is STEP 9}
end; {alg07.pass == Choleski decomposition choldcmp}

This completes the decomposition. The lower-triangular factor L is left in the vector a in
row-wise storage mode.

Algorithm 8. Choleski back-substitution

procedure cholback(n: integer; {order of problem}
a: smatvec; {the decomposed matrix}
var x: rvector); {the right hand side}

{alg08.pass ==
Choleski back substitution for the solution of consistent sets of
linear equations with symmetric coefficient matrices.

Copyright 1988 J.C.Nash

90 Compact numerical methods for computers
Algorithm 8. Choleski back-substitution (cont.)
}
var
i,j,q : integer;
begin {Forward substitution phase -- STEP 1}
if a[1]=0.0 then x[1]:=0.0 {to take care of singular case}
else x[1]:=x[1]/a[1];
{STEP 2}
if n>1 then {do Steps 3 to 8; otherwise problem is trivial}
begin
{STEP 3}
q:=1; {to initialize the index of matrix elements}
for i:=2 to n do {STEP 4}
begin {STEP 5}
for j:=1 to (i-1) do
begin
q:=q+1;x[i]:=x[i]-a[q]*x[j];
end; {loop on j}
q:=q+1; {STEP 6 -- to give index of diagonal element of row i}
if a[q]=0.0 then x[i]:=0.0 {to handle singular case}
else x[i]:=x[i]/a[q]; {STEP 7}
end; {loop on i -- STEP 8}
end; {non-trivial case. This completes the forward substitution}
{STEP 9 -- Back substitution phase}
if a[n*(n+1) div 2]=0.0 then x[n]:=0.0 {for singular case}
else x[n]:=x[n]/a[n*(n+1) div 2];
if n>1 then {STEP 10} {test for trivial case; otherwise do steps 11 to 15}
begin {STEP 11}
for i:=n down to 2 do
begin {STEP 12}
q:=i*(i-1) div 2; {to give base index for row i}
for j:=1 to (i-1) do x[j]:=x[j]-x[i]*a[q+j]; {STEP 13}
if a[q]=0.0 then x[i-1]:=0.0 {for singular case}
else x[i-1]:=x[i-1]/a[q]; {STEP 14}
end; {loop on i -- STEP 15}
end; {non-trivial case -- STEP 16}
end; {alg08.pas == Choleski back-substitution cholback}

Note that this algorithm will solve consistent sets of equations whose coefficient matrices are
symmetric and non-negative definite. It will not detect the cases where the equations are not
consistent or the matrix of coefficients is indefinite.

7.3. SOME ORGANISATIONAL DETAILS

The algorithm given for the Choleski decomposition uses the most direct form for
computing the array indices. In practice, however, this may not be the most
efficient way to program the algorithm. Indeed, by running a FORTRAN version of
algorithm 7 against the subroutine of Healy (1968) and that of Kevin Price
(Nash 1984a, pp 97-101) on an IBM 370/168 it became quite clear that the latter two
codes were markedly faster in execution (using the FORTRAN G compiler) than my
own. On the Data General NOVA and Hewlett-Packard 9830, however, this
 The Choleski decomposition 91
finding seemed to be reversed, probably because these latter machines are run as
interpreters, that is, they evaluate the code as they encounter it in a form of
simultaneous translation into machine instructions whereas a compiler makes the
translation first then discards the source code. The Healy and Price routines most
likely are slowed down by the manner in which their looping is organised,
requiring a backward jump in the program. On a system which interprets, this is
likely to require a scan of the program until the appropriate label is found in the
code and it is my opinion that this is the reason for the more rapid execution of
algorithm 7 in interpreter environments. Such examples as these serve as a
warning that programs do show very large changes in their relative, as well as
absolute, performance depending on the hardware and software environment in
which they are run.
Algorithm 7 computes the triangular factor L column by column. Row-by-row
development is also possible, as are a variety of sequential schemes which perform
the central subtraction in STEP 4 in piecemeal fashion. If double-precision arith-
metic is possible, the forms of the Choleski decomposition which compute the
right-hand side of (7.8) via a single accumulation as in algorithm 7 have the
advantage of incurring a much smaller rounding error.

Example 7.1. The Choleski decomposition of the Moler matrix

The Moler matrix, given by

Aij = min(i, j) – 2 for i j

Aii = i

has the decomposition

A = LL T
where
0 for j > i
L ij = 1 for i = j
-1 for j < i.

Note that this is easily verified since

for i j
for i = j.
On a Data General NOVA operating in arithmetic having six hexadecimal digits
(that is, a machine precision of 16-5) the correct decomposition was observed for
Moler matrices of order 5, 10, 15, 20 and 40. Thus for order 5, the Moler matrix
92 Compact numerical methods for computers
has a lower triangle

-1 2
-1 0 3
-1 0 1 4
-1 0 1 2 5

which gives the Choleski factor

1
-1 1
-1 -1 1
-1 -1 -1 1
-1 -1 -1 -1 1.

Example 7.2. Solving least-squares problems via the normal equations

Using the data in example 3.2, it is straightforward to form the matrix B from the
last four columns of table 3.1 together with a column of ones. The lower triangle
of BT B is then (via a Hewlett-Packard 9830 in 12 decimal digit arithmetic)

18926823
6359705 2 1 6 4 3 7 9
10985647 3734131 6445437
3344971 1 1 6 6 5 5 9 2008683 659226
14709 5147 8 8 5 9 2926 13

Note that, despite the warnings of chapter 5, means have not been subtracted, since
the program is designed to perform least-squares computations when a constant
(column of ones) is not included. This is usually called regression through the
origin in a statistical context. The Choleski factor L is computed as

4350·496868
1461·834175 165·5893864
2525·147663 258·3731371 48·05831416
768·8710282 257·2450797 14·66763457 40·90441964
3·380993125 1·235276666 0·048499519 0·194896363 0·051383414
 The Choleski decomposition 93
Using the right-hand side
5937938
2046485
T
B y = 3526413
1130177
5003
the forward- and back-substitution algorithm 8 computes a solution
-0·046192435
1·019386565
x = -0·159822924
-0·290376225
207·7826146
This is to be compared with solution (a) of table 3.2 or the first solution of
example 4.2 (which is on pp 62 and 63), which shows that the various methods all
give essentially the same solution under the assumption that none of the singular
values is zero. This is despite the fact that precautions such as subtracting means
have been ignored. This is one of the most annoying aspects of numerical
computation-the foolhardy often get the right answer! To underline, let us use
the above data (that is BT B and BTy ) in the Gauss elimination method, algorithms
5 and 6. If a Data General NOVA operating in 23-bit binary arithmetic is used,
the largest integer which can be represented exactly is
223– 1 = 8388607
so that the original matrix of coefficients cannot be represented exactly. However,
the solution found by this method, which ignores the symmetry of B T B, is
-4·62306E-2
1·01966
x = -0·159942
-0·288716
207·426
While this is not as close as solution (a) of table 3.2 to the solutions computed in
comparatively double-length arithmetic on the Hewlett-Packard 9830, it retains
the character of these solutions and would probably be adequate for many
practitioners. The real advantage of caution in computation is not, in my opinion,
that one gets better answers but that the answers obtained are known not to be
unnecessarily in error.
 Chapter 8

THE SYMMETRIC POSITIVE DEFINITE

MATRIX AGAIN

8.1. THE GAUSS-JORDAN REDUCTTON

Another approach to the solution of linear equations (and in fact nonlinear ones)
is the method of substitution. Here, one of the unknowns xk is chosen and one of
the equations in which it has a non-zero coefficient is used to generate an
expression for it in terms of the other xj, j k, and b. For instance, given
Ax = b (2.2)
and A11 0, we might use

(8.1)

The substitution of this into the other equations gives a new set of (n - 1)
equations in (n - 1) unknowns which we shall write
A'x' = b' (8.2)
in which the indices will run from 2 to n. In fact x' will consist of the last (n - 1)
elements of x. By means of (8.1) it is simple to show that

(8.3)
and
(8.4)
for k, j = 2, . . . , n. Notice that if b is included as the (n + 1)th column of A, (8.4) is
the only formula needed, though j must now run to (n + 1).
We now have a set of equations of order (n – l), and can continue the process
until only a set of equations of order 1 remains. Then, using the trivial solution of
this, a set of substitutions gives the desired solution to the original equations. This
is entirely equivalent to Gauss elimination (without pivoting) and back-substitution,
and all the arithmetic is the same.
Consider, however, that the second substitution is made not only of x2 into the
remaining (n – 2) equations, but also into the formula (8.1) for x1. Then the final
order-1 equations yield all the xj at once. From the viewpoint of elimination it
corresponds to eliminating upper-triangular elements in the matrix R in the
system
Rx = f (6.4)
94
 The symmetric positive definite matrix again 95
then dividing through by diagonal elements. This leaves

1x = f ' (8.5)

that is, the solution to the set of equations.

Yet another way to look at this procedure is as a series of elementary row
operations (see Wilkinson 1965) designed to replace the pth column of an n by n
matrix A with the p th column of the unit matrix of order n, that is, eP. To
accomplish this, the pth row of A must be divided by APP, and Aip times the
resulting pth row subtracted from every row i for i p. For this to be
possible, of course, App cannot be zero.
A combination of n such steps can be used to solve sets of linear equations. To
avoid build-up of rounding errors, some form of pivoting must be used. This will
involve one of a variety of schemes for recording pivot positions or else will use
explicit row interchanges. There are naturally some trade-offs here between
simplicity of the algorithm and possible efficiency of execution, particularly if the
set of equations is presented so that many row exchanges are needed.
By using the Gauss-Jordan elimination we avoid the programming needed to
perform the back-substitution required in the Gauss elimination method. The
price we pay for this is that the amount of work rises from roughly n 3 /3
operations for a single equation to n 3/2 as n becomes large (see Ralston 1965
p 401). For small n the Gauss-Jordan algorithm may be more efficient depending
on factors such as implementation and machine architecture. In particular, it is
possible to arrange to overwrite the ith column of the working matrix with the
corresponding column of the inverse. That is, the substitution operations of
equations (8.1) and (8.4) with 1 replaced by i give elimination formulae
Ãij = Aij/Aii (8.1a)
Ãkj = Akj – Aki (A ij /A ii) (8.4a)
for j = 1, 2, . . . , n, k = 1, 2 , . . . , n, but k i, with the tilde representing the
transformed matrix. However, these operations replace column i with ei, the ith
column of the unit matrix 1 n, information which need not be stored. The
right-hand side b is transformed according to

(8.1b)
(8.3a)
for k = 1, 2, . . . , n with k i. To determine the inverse of a matrix, we could solve
the linear-equation problems for the successive columns of 1n. But now all
columns ej for j > i will be unaltered by (8.1b) and (8.3a). At the ith stage of the
reduction, ei can be substituted on column i of the matrix by storing the pivot Aii,
substituting the value of 1 in this diagonal position, then performing the division
implied in (8.1a). Row i of the working matrix now contains the multipliers
Ãij = (Aij/Aii). By performing (8.4a) row-wise, each value Aki can be saved, a
zero substituted from ei, and the elements of Akj, j = 1, 2, . . . , n, computed.
96 Compact numerical methods for computers
This process yields a very compact algorithm for inverting a matrix in the
working storage needed to store only a single matrix. Alas, the lack of pivoting
may be disastrous. The algorithm will not work, for instance, on the matrix
0 1
1 0

which is its own inverse. Pivoting causes complications. In this example, inter-
changing rows to obtain a non-zero pivot implies that the columns of the resulting
inverse are also interchanged.
The extra work involved in column interchanges which result from partial
pivoting is avoided if the matrix is symmetric and positive definite-this special
case is treated in detail in the next section. In addition, in this case complete
pivoting becomes diagonal pivoting, which does not disorder the inverse. There-
fore algorithms such as that discussed above are widely used to perform stepwise
regression, where the pivots are chosen according to various criteria other than
error growth. Typically, since the pivot represents a new independent variable
entering the regression, we may choose the variable which most reduces the
residual sum of squares at the current stage. The particular combination of (say) m
out of n independent variables chosen by such a forward selection rule is not
necessarily the combination of m variables of the n available which gives the
smallest residual sum of squares. Furthermore, the use of a sum-of-squares and
cross-products matrix is subject to all the criticisms of such approaches to
least-squares problems outlined in chapter 5.
As an illustration, consider the problem given in example 7.2. A Data General
ECLIPSE operating in six hexadecimal digit arithmetic gave a solution

-4·64529E-2
1·02137
x= -0·160467
-0·285955
206·734

when the pivots were chosen according to the residual sum-of-squares reduction
criterion. The average relative difference of these solution elements from those of
solution (α ) of table 3.2 is 0·79%. Complete (diagonal) pivoting for the largest
element in the remaining submatrix of the Gauss-Jordan working array gave a
solution with an average relative difference (root mean square) of 0·41%. There
are, of course, 120 pivot permutations, and the differences measured for each
solution ranged from 0·10% to 0·79%. Thus pivot ordering does not appear to be
a serious difficulty in this example.
The operations of the Gauss-Jordan algorithm are also of utility in the solution
of linear and quadratic programming problems as well as in methods derived from
such techniques (for example, minimum absolute deviation fitting). Unfortunately,
these topics, while extremely interesting, will not be discussed further in this
monograph.
 The symmetric positive definite matrix again 97
8.2. THE GAUSS-JORDAN ALGORITHM FOR THE INVERSE
OF A SYMMETRIC POSITIVE DEFINITE MATRIX
Bauer and Reinsch (in Wilkinson and Reinsch 1971, p 45) present a very compact
algorithm for inverting a positive definite symmetric matrix in situ, that is,
overwriting itself. The principal advantages of this algorithm are as follows.
(i) No pivoting is required. This is a consequence of positive definiteness and
symmetry. Peters and Wilkinson (1975) state that this is ‘well known’, but I
believe the full analysis is as yet unpublished.
(ii) Only a triangular portion of the matrix need be stored due to symmetry,
though a working vector of length n, where n is the order of the matrix, is needed.
The algorithm is simply the substitution procedure outlined above. The
modifications which are possible due to symmetry and positive definiteness,
however, cause the computational steps to look completely different.
Consider an intermediate situation in which the first k of the elements x and b
have been exchanged in solving
Ax = b (8.6)

by the Gauss-Jordan algorithm. At this stage the matrix of coefficients will have
the form
W X
Y Z (8.7)

with W, k by k; X, k by ( n – k); Y, (n – k) by k; and Z, (n – k) by (n – k). Then W

is the inverse of the corresponding block of A since the equations (8.6) are now
given by their equivalents

(8.8)

Thus by setting xj = 0, for j = (k + 1), (k + 2), . . . , n, in both (8.6) and (8.8) the
required association of W and the leading k by k block of A-1 is established.
Likewise, by setting bj = 0, for j = 1, . . . , k, in (8.6) and (8.8), Z is the inverse of
the corresponding block of A-l. (Note that W and Z are symmetric because A and
A-1 are symmetric.)
From these results, W and Z are both positive definite for all k since A is
positive definite. This means that the diagonal elements needed as pivots in the
Gauss-Jordan steps are always positive. (This follows directly from the definition
of positive definiteness for A, that is, that xT A x > 0 for all x 0. )
In order to avoid retaining elements above or below the diagonal in a program,
we need one more result. This is that

Y = –X T (8.9)

in matrix (8.7). This can be proved by induction using the Gauss-Jordan

98 Compact numerical methods for computers
substitution formulae for step k of the algorithm (i, j k)
(8.10)
(8.11)
(8.12)
(8.13)
T
For k = 1, therefore, the condition Y = – X is given as
(8.14)
from equations (8.11) and (8.12).
Now assume
(8.15)
1 < h < k–1, k < j < n, for any of k = 2, . . . , n. We will show that the hypothesis is
then true for k. By equation (8.13) we have

(8.16)
where we use the identity
(8.17)
since these elements belong to a submatrix Z which is symmetric in accord with
the earlier discussion.
It remains to establish that
for j = (k+1), . . . , n (8.18)
but this follows immediately from equations (8.11) and (8.12) and the symmetry of
the submatrix Z. This completes the induction.
There is one more trick needed to make the Bauer-Reinsch algorithm ex-
tremely compact. This is a sequential cyclic re-ordering of the rows and columns
of A so that the arithmetic is always performed with k = 1. This re-numeration
relabels (j + 1) as j for j = 1, 2, . . . , (n - 1) and relabels 1 as n. Letting
(8.19)
this gives a new Gauss-Jordan step
(8.20)
(8.21)
(8.22)
(8.23)
for i, j = 2, . . . , n.
 The symmetric positive definite matrix again 99
A difficulty in this is that the quantities /p have to be stored or they will
be overwritten by Ai-1,j-1 during the work. This is overcome by using a working
vector to store the needed quantities temporarily.
Because of the re-numeration we also have the matrix of coefficients in the
form

(8.24)

This permits, via Z = ZT and Y = – X T, the computation involved in (8.23), where

A j1 for j < n-k
A1j = (8.25)
-Ajl for j > n-k
without recourse to a full matrix. By using row-wise storage of the lower triangle
of A, the algorithm below is obtained. Note that after n re-numerations the array
elements are in the correct order. Also by counting backwards (step 1) from n to
1 the counter will contain (n - k + 1).

Algorithm 9. Bauer-Reinsch inversion of a positive definite symmetric matrix

procedure brspdmi(n : integer; {order of problem}
var avector : smatvec; {matrix in vector form}
var singmat : boolean); {singular matrix flag}
{alg09.pas ==
Bauer - Reinsch inversion of a symmetric positive definite matrix in
situ, Lower triangle of matrix is stored as a vector using row
ordering of the original matrix.

Copyright 1988 J.C.Nash

}
var
i,j,k,m,q : integer;
s,t : real;
X : vector;
begin
writeln(‘alg09.pas -- Bauer Reinsch inversion’);
singmat := false; {initial setting for singularity flag}
for k := n downto 1 do {STEP 1}
begin
if (not singmat) then
begin
s := avector[1]; {STEP 2}
if s>0.0 then {STEP 3}
begin
m := 1; {STEP 4}
for i := 2 to n do {STEP 5}
begin {STEP 6}
q := m; m := m+i; t := avector[q+1]; X[i] := -t/s;
{Note the use of the temporary vector X[]}
if i>k then X[i] := -X[i];{take account of Eqn. 8.22 -- STEP 7}
100 Compact numerical methods for computers
Algorithm 9. Bauer-Reinsch inversion of a positive definite symmetric matrix (cont.)
for j := (q+2) to m do {STEP 8}
begin
avector[j-i] := avector[j]+t*X[j-q];
end; {loop on j}
end; {loop on i} {STEP 9}
q := q-1; avector[m] := 1.0/s; {STEP 10}
for i := 2 to n do avector[q+i] := X[i]; {STEP 11}
end {if s>0.0} {STEP 12}
else
singmat := true; {s<=0.0 and we cannot proceed}
end; {if (not singmat)}
end, {loop on k}
end; {alg09.pas == Bauer Reinsch inversion brspdm}

This completes the inversion, the original matrix having been overwritten by its inverse.

Example 8.1. The behaviour of the Bauer-Reinsch Gauss-Jordan inversion

Since the result of the algorithm is identical in form to the input, re-entering the
procedure will compute the inverse of the inverse, which should be the same as
the original matrix. The following output was obtained by applying the Bauer-
Reinsch algorithm in this fashion to the Frank and Moler matrices (see appendix
1) on a Data General NOVA having a 23-bit mantissa.

NEW NEW
LOAD ENHBRT LOAD ENHBRT
LOAD ENHMT4 LOAD ENHMT5
RUN RUN
ENHBRG AUG 19 75 ENHBRG AUG 19 75
BAUER REINSCH BAUER REINSCH
ORDER? 5 ORDER? 5
FRANK MATRIX MOLER MATRIX
1 1
1 2 -1 2
1 2 3 -1 0 3
1 2 3 4 -1 0 1 4
1 2 3 4 5 -1 0 1 2 5

INVERSE INVERSE
ROW 1 ROW 1
2 86
ROW 2 ROW 2
-1 2 43 22
ROW 3 ROW 3
0 -1 2 22 11 6
ROW 4 ROW 4
-1 2 12 6 3 2
ROW 5 ROW 5
0 0 0 -1 1 8 4 2 1 1
 The symmetric positive definite matrix again 101
INVERSE OF INVERSE INVERSE OF INVERSE
ROW 1 ROW 1
1 .999994
ROW 2 ROW 2
1 2 -1 2
ROW 3 ROW 3
.999999 2 3 -.999987 0 2.99997
ROW 4 ROW 4
.999999 2 3 4 -.999989 0 .999976 3.99998
ROW 5 ROW 5
1 2 3 4 5 -.999999 0 .999978 1.99998 4.99998
 Chapter 9

THE ALGEBRAIC EIGENVALUE PROBLEM

9.1. INTRODUCTION
The next three chapters are concerned with the solution of algebraic eigen-
value problems
A x = ex (2.62)
and
Ax = eBx. (2.63)
The treatment of these problems will be highly selective, and only methods which
I feel are particularly suitable for small computers will be considered. The reader
interested in other methods is referred to Wilkinson (1965) and Wilkinson and
Reinsch (1971) for an introduction to the very large literature on methods for the
algebraic eigenproblem. Here I have concentrated on providing methods which
are reliable and easy to implement for matrices which can be stored in the
computer main memory, except for a short discussion in chapter 19 of two methods
suitable for sparse matrices. The methods have also been chosen to fit in with
ideas already developed so the reader should not feel on too unfamiliar ground.
Thus it is possible, even likely, that better methods exist for most applications and
any user should be aware of this. Section 10.5 discusses some of the possible
methods for real symmetric methods.

9.2. THE POWER METHOD AND INVERSE ITERATION

One of the simplest methods for finding the eigenvalue of largest magnitude of a
matrix A with its associated eigenvector is to iterate using the scheme
yi = Ax i (9.1a)
xi+1 = yi/|| y i|| (9.1b)
from some starting vector x1 until successive x i are identical. The eigenvector is
then given by x and the magnitude of the eigenvalue by ||y || where || || represents
any vector norm. The simplicity of this algorithm and its requirement for only a
matrix-vector product makes it especially suitable for small computers, though
convergence may at times be very slow.
The method works as follows. Consider the expansion of x 1 in terms of the
eigenvectors φ j, j = 1, 2, . . . n, which span the space. This may not be possible for
non-symmetric matrices. However, the algorithm is generally less useful for such
matrices and will not be considered further in this context. Wilkinson (1965, chap
9) has a good discussion of the difficulties. Therefore, returning to the expansion
102
 The algebraic eigenvalue problem 103
of x 1, we have
(9.2)

The first iteration of the power method then gives

(9.3)

where ej is the eigenvalue of A corresponding to φ j. Denoting the reciprocal of

the norm of yj by Nj, that is
Nj = || yj||-1 (9.4)
the vector xi+1 is given by

(9.5)

The first factor in this expression is simply a normalisation to prevent numbers

becoming too large to work with in the computer. Presuming e1 is the largest
eigenvalue in magnitude, xi+1 can also be written

(9.6)
But since
| ej/e1 | < 1 (9.7)
unless j = 1 (the case of degenerate eigenvalues is treated below), the coefficients
of φj, j 1, eventually become very small. The ultimate rate of convergence is
given by
r = | e 2 /e1 | (9.8)
where e 2 is the eigenvalue having second largest magnitude. By working with the
matrix
A ' = A – kl (9.9)
this rate of convergence can be improved if some estimates of e 1 and e2 are
known. Even if such information is not at hand, ad hoc shifts may be observed to
improve convergence and can be used to advantage. Furthermore, shifts permit
(i) the selection of the most positive eigenvalue or the most negative eigenvalue
and, in particular,
(ii) evasion of difficulties when these two eigenvalues are equal in magnitude.
Degenerate eigenvalues present no difficulty to the power method except that it
now converges to a vector in the subspace spanned by all eigenvectors corres-
ponding to e1 . Specific symmetry or other requirements on the eigenvector must
be imposed separately.
In the above discussion the possibility that a 1 = 0 in the expansion of x 1 has
been conveniently ignored, that is, some component of x 1 in the direction of φ l i s
assumed to exist. The usual advice to users is, ‘Don’t worry, rounding errors will
104 Compact numerical methods for computers
eventually introduce a component in the right direction’. However, if the matrix
A has elements which can be represented exactly within the machine, that is, if A
can be scaled so that all elements are integers small enough to fit in one machine
word, it is quite likely that rounding errors in the ‘right direction’ will not occur.
Certainly such matrices arise often enough to warrant caution in choosing a
starting vector. Acton (1970) and Ralston (1965) discuss the power method in
more detail.
The power method is a simple, yet highly effective, tool for finding the extreme
eigensolutions of a matrix. However, by applying it with the inverse of the shifted
matrix A' (9.9) an algorithm is obtained which permits all distinct eigensolutions
to be determined. The iteration does not, of course, use an explicit inverse, but
solves the linear equations
A 'y i = xi (9.10a)
then normalises the solution by
xi+l = yi/||yi||. (9.10b)
Note that the solution of a set of simultaneous linear equations must be found at
each iteration.
While the power method is only applicable to the matrix eigenproblem (2.62),
inverse iteration is useful for solving the generalised eigenproblem (2.63) using
A' = A – kB (9.11)
in place of (9.9). The iteration scheme is now
A' yi = Bxi (9.12a)
xi+1 = yi/||yi||. (9.12b)
Once again, the purpose of the normalisation of y in (9.1b), (9.10b) and (9.12b) is
simply to prevent overflow in subsequent calculations (9.1a), (9.10a) or (9.12a).
The end use of the eigenvector must determine the way in which it is standard-
ised. In particular, for the generalised eigenproblem (2.63), it is likely that x
should be normalised so that
x T Bx = 1. (9.13)
Such a calculation is quite tedious at each iteration and should not be performed
until convergence has been obtained, since a much simpler norm will suffice, for
instance the infinity norm

(9.14)
where yj is the jth element of y. On convergence of the algorithm, the eigenvalue
is
e = k + xj/y j (9.14)

(where the absolute value is not used).

Inverse iteration works by the following mechanism. Once again expand x 1 as
 The algebraic eigenvalue problem 105
in (9.2); then

(9.16)

or
(9.17)

Therefore
(9.18)

and the eigenvector(s) corresponding to the eigenvalue closest to k very quickly

dominate(s) the expansion. Indeed, if k is an eigenvalue, A' is singular, and after
solution of the linear equations (9.12a) (this can be forced to override the
singularity) the coefficient of the eigenvector φ corresponding to k should be of
the order of 1/eps, where eps is the machine precision. Peters and Wilkinson
(1971, pp 418-20) show this ‘full growth’ to be the only reliable criterion for
convergence in the case of non-symmetric matrices. The process then converges
in one step and obtaining full growth implies the component of the eigenvector in
the expansion (9.2) of x 1 is not too small. Wilkinson proposes choosing different
vectors x 1 until one gives full growth. The program code to accomplish this is
quite involved, and for symmetric matrices repetition of the iterative step is
simpler and, because of the nature of the symmetric matrix eigenproblem, can
also be shown to be safe. The caution concerning the choice of starting vector for
matrices which are exactly representable should still be heeded, however. In the
case where k is not an eigenvalue, inverse iteration cannot be expected to
converge in one step. The algorithm given below therefore iterates until the
vector x has converged.
The form of equation (9.12a) is amenable to transformation to simplify the
iteration. That is, pre-multiplication by a (non-singular) matrix Q gives
QAyi = QBxi. (9.19)
Note that neither xi nor yi are affected by this transformation. If Q is taken to be
the matrix which accomplishes one of the decompositions of §2.5 then it is
straightforward to carry out the iteration. The Gauss elimination, algorithm 5, or
the Givens’ reduction, algorithm 3, can be used to effect the transformation for
this purpose. The matrix Q never appears explicitly. In practice the two matrices
A and B will be stored in a single working array W. Each iteration will correspond
to a back-substitution similar to algorithm 6. One detail which deserves attention
is the handling of zero diagonal elements in QA', since such zeros imply a division
by zero during the back-substitution which solves (9.19). The author has found
that replacement of zero (or very small) elements by some small number, say the
machine precision multiplied by the norm of A', permits the process to continue
106 Compact numerical methods for computers
quite satisfactorily. Indeed I have performed a number of successful computations
on a non-symmetric generalised eigenvalue problem wherein both A and B were
singular by means of this artifice! However, it must be admitted that this
particular problem arose in a context in which a great deal was known about the
properties of the solutions.
Algorithm 10. Inverse iteration via Gauss elimination
The algorithm requires a working array W, n by 2 * n and two vectors x and y of order n.

procedure gii(nRow : integer; {order of problem}

var A : rmatrix; {matrices of interest packed
into array as ( A | B) }
var Y : rvector; {the eigenvector}
var shift : real; {the shift -- on input, the value
nearest which an eigenvalue is wanted. On output, the
eigenvalue approximation found.}
var itcount: integer); {On input a limit to the number
of iterations allowed to find the eigensolution. On
output, the number of iterations used. The returned
value is negative if the limit is exceeded.}
{alg10.pas == Inverse iteration to find matrix an eigensolution of
AY=ev*B*Y
for real matrices A and B of order n. The solution found corresponds to
one of the eigensolutions having eigenvalue, ev, closest to the value
shift. Y on input contains a starting vector approximation.
Copyright 1988 J.C.Nash
}
var
i, itlimit, j, k, m, msame, nRHS :integer;
ev, s, t, to1 : real; {eigenvalue approximation}
X : rvector;
begin
itlimit:=itcount; {to get the iteration limit from the call}
nRHS:=nRow; {the number of right hand sides is also n since we will
store matrix B in array A in the right hand nRow columns}
tol:=Calceps;
s:=0.0; {to initialize a matrix norm}
for i:=1 to nRow do
begin
X[i]:=Y[i]; {copy initial vector to X for starting iteration}
Y[i]:=0.0; {to initialize iteration vector Y}
for j:=1 to nRow do
begin
A[i,j]:=A[i,j]-shift*A[i,j+nRow];
s:=s+abs(A[i,j]);
end;
end;
tol:=tol*s; {to set a reasonable tolerance for zero pivots}
gelim(nRow, nRHS, A, tol); {Gauss elimination STEPS 2-10}
itcount:=0,
msame :=0; {msame counts the number of eigenvector elements which
are unchanged since the last iteration}
 The algebraic eigenvalue problem 107
Algorithm 10. Inverse iteration via Gauss elimination (cont.)
while (msame<nRow) and (itcount<itlimit) do
begin {STEP 11 -- perform the back-substitution first}
itcount:=itcount+1; {to count the iterations}
m:=nRow; s:=X[nRow];
X[nRow]:=Y[nRow]; {save last trial vector -- zeros on iteration 1}
if abs(A[nRow,nRow])<tol then Y[nRow]:=s/tol
else Y[nRow]:=s/A[nRow,nRow];
t:=abs(Y[nRow]);{ to set the first trial value for vector Y}
for i:=(nRow-1) downto 1 do {STEP 12}
begin {back-substition}
s:=X[i]; X[i]:=Y[i];
for j:=(i+1) to nRow do
begin
s:=s-A[i,j]*Y[j];
end;
if abs(A[i,i])<tol then Y[i]:=s/tol else Y[i]:=s/A[i,i];
if abs(Y[i])>t then
begin
m:=i; t:=abs(Y[i]);
end; {to update new norm and its position}
end; {loop on i}
ev:=shift+X[m]/Y[m]; {current eigenvalue approximation -- STEP 13}
writeln(‘Iteration’ ,itcount,’ approx. ev=’,ev);
{Normalisation and convergence tests -- STEP 14}
t:=Y[m]; msame:=0;
for i:=1 to nRow do
begin
Y[i]:=Y[i]/t;
if reltest+Y[i] = reltest+X[i] then msame:=msame+1;
{This test is designed to be machine independent. Mixed mode
arithmetic is avoided by the use of the constant reltest. The
variable msame is used in place of m to avoid confusion during the
scope of the ‘while’ loop.}
end; {loop on i}
{STEP 15 -- now part of while loop control}
if msame<nRow then
begin {STEP 16 -- multiplication of vector by transformed B matrix}
for i:=1 to nRow do
begin
s:=0.0;
for j:=1 to nRow do s:=s+A[i,j+nRow]*Y[j];
X[i]:=s;
end; {loop on i}
end; {if msame < nRow}
end; {while loop -- STEP 17 is now part of the while loop control}
if itcount>=itlimit then itcount:=-itcount; {set negative to
indicate failure to converge within iteration limit}
shift:=ev; {to pass eigenvalue to calling program}
end; {alg10.pas == gii}
108 Compact numerical methods for computers
Example 9.1. Inverse iteration
The following output, from a Data General NOVA operating in 23-bit binary
arithmetic, shows the application of algorithm 10 to the algebraic eigenproblem of
the order-4 Hilbert segment (see appendix 1).
RUN
ENHGII OCT 21 76
GAUSS ELIMINATION FOR INVERSE: ITERATION
ORDER=? 4
HILBERT SEGMENT
SHIFT=? 0
APPROX EV= 0
APPROX EV= 9.67397E-5
APPROX EV= 9.66973E-5
APPROX EV= 9.66948E-5
APPROX EV= 9.66948E-5
CONVERGED TO EV= 9.66948E-5 IN 5 ITNS
4 EQUAL CPNTS
HILBERT SEGMENT
VECTOR
-2.91938E-2
.328714
-.791412
.514551
RESIDUALS
-2.98023E-8
-7.45058E-8
-2.98023E-8
-2.98023E-8

9.3. SOME NOTES ON THE BEHAVIOUR OF INVERSE ITERATION

The algorithm just presented may in some details appear complicated.
(i) The convergence test uses a comparison of all elements in the vector. For
many applications the norm of y or some similar measure may suffice; however, it
is not foolproof, particularly when the starting vector is set to some simple choice
such as a column of ones. In this case, inverse iteration with a diagonal matrix
Aii = i, a unit matrix B and a shift of zero will ‘converge’ at iteration 2, which is its
earliest opportunity to stop. However, the vector is left very much in error,
though the dominant component has converged.
(ii) The eigenvalue is given by
shift + xi/ yi = k + xi/ yi (9.20)
from the analysis of equations (9.16)-(9.18). When the element yi is zero, of
course, this is not suitable for determining the eigenvalue. Therefore the program
must save the vectors x and y, search for the largest element in y, then divide it
into the corresponding element of x in order to get the eigenvalue. It is tempting
to suggest that the expression should be simply
shift + 1/yi = k + 1/y i (9.21)
since a normalisation is performed at each stage. Alas, too many matrices have
 The algebraic eigenvalue problem 109
symmetries which cause the dominant ‘component’ of a vector to be a pair of
elements with equal magnitude but opposite sign. A program may therefore
choose first one, then the other, as dominant component, thereby calculating a
correct eigenvector but an eigenvalue having the wrong sign!
(iii) The limit on the number of iterations is a necessary precaution since the
convergence test may be too stringent. Unfortunately, the rate of convergence
may be very slow since it is governed by the eigenvalue distribution. If the
program can be controlled manually, one may prefer to allow the process to
continue until the approximate eigenvalue has settled on a value, then intervene
to halt execution if the convergence test does not become satisfied after a few
more iterations. In fully automatic computation, some limit, say 100 iterations,
does not seem unreasonable.
A comparison of Gauss elimination and Givens’ reduction algorithms for
inverse iteration using the nine test matrices of appendix 1 suggests that the
former is slightly preferable. Using matrices of order 5, 10, 15 and 20 and a shift
of k = 0, I timed the execution of inverse iteration including the triangularisation.
Of the 36 problems, two were theoretically impossible since the shift was exactly
between two eigenvalues. Both methods failed to converge in 101 iterations for
these two problems (the Wilkinson W – matrices of even order) and the vectors at
the point of termination had large residuals so these two cases were dropped from
the test. On the remaining 34, Gauss elimination yielded a smaller residual than
Givens’ reduction on 20, had a lower execution time on 21 for a total time (a sum
of the separate times) of 3489·3 seconds compared to 4160·9 seconds, and failed
to satisfy the convergence requirements in 101 iterations a total of 8 times, as
compared to 11 times out of 34 for Givens’ reduction. The above tests were
performed in BASIC on a Data General NOVA operating interpretively in six
hexadecimal (base 16) digit arithmetic.
Together with the overall timing, we should consider the fact that the methods
have very different relative performances depending on the matrix in question; in
particular, how many interchanges must be performed in Gauss elimination.
Furthermore, as we might expect, the Givens’ method is faster for sparse
matrices.
Note that algorithm 10 is not the most compact form for the ordinary algebraic
eigenvalue problem (2.62), since the Gauss elimination algorithm 5 gives
PA' x = LRx = Pex (9.22)
by virtue of (6.27), where P is the permutation matrix defined by the inter-
changes resulting from pivoting. These can be stored, as discussed in §6.3 in a
single integer vector of indices q. Then to perform inverse iteration, it is only
necessary to store this vector plus a working array n by n instead of the n by 2n
array used in algorithm 10. Two vectors x and y are still needed. The elements of
the lower-triangular matrix L are
1 for i = j
Lij = 0 for j > i (9.23)
mij for j < i.
110 Compact numerical methods for computers
The subdiagonal elements mij are left in place after the Gauss elimination step.
and the upper-triangular matrix R forms the upper triangle of the working array.
Then the inverse iteration step (9.10a) involves the forward-substitution
L v = Px i (9.23)
and back-substitution
Ryi = v. (9.25)
The latter substitution step has been treated before. but the former is simplified by
the ones on the diagonal of L so that
(9.26)

(9.27)

The calculation can be arranged so that u is not needed. that is so x and y are the
only working vectors needed.

9.4. EIGENSOLUTIONS OF NON-SYMETRIC AND

COMPLEX MATRICES
The algebraic eigenvalue problem is considerably more difficult to solve when the
matrix A is non-cymmetric or complex. If the matrix is Hermitian. that is. if the
complex-conjugate transpose of A is equal to A, the eigenvalues are then real and
methods for real symmetric matrices can easily be extended to solve this case
(Nash 1974). However, in general, it is possible for the matrix to be defective,
that is, have less than n eigenvectors. and the problem may be ill conditioned in
that the eigenvalues may be highly sensitive to small changes in the matrix
elements. The procedures which have been published for this problem are, by and
large, long. They must, after all, contend with the possibility of complex eigen-
values and eigenvectors. On a small machine, the space which must be allocated
for these very rapidly exhausts the memory available, since where previously one
space was required, two must now be reserved and the corresponding program
code is more than doubled in length to handle the arithmetic.
Fortunately, such matrices occur rarely in practice. For both real and complex
cases I have used a direct translation of Eberlein’s ALGOL program comeig
(Wilkinson and Reinsch 1971). This uses a generalisation of the Jacobi algorithm
and I have found it to function well. One point which is not treated in Eberlein’s
discussion is that the eigenvectors can all be multiplied by any complex number, c,
and still be eigenvectors. In the real symmetric case all arithmetic is in the real
domain and by normalisation of the eigenvectors the results of a computation can
be standardised with the exception of eigenvectorc corresponding to multiple
eigenvalues. In the complex case. however, the eigenvector
x + iy (9.28)
 The algebraic eigenvalue problem 111
will be completely unrecognisable after multiplication by
c = re iφ = r cos φ + ir sin φ (9.29)
that is, we obtain
x' + iy' = (xr cos φ – yr sin φ) + i(xr sin φ + yr cos φ). (9.30)
Therefore, it is useful to standardise every computed eigenvector so that the
largest. component is
1 + i0. (9.31)
Furthermore it is worthwhile to compute residuals for each vector. While this may
be a trivial programming tack for those familiar with complex numbers and linear
algebra, algorithms for both standardisation and residual calculation follow as an
aid to those less familiar with the eigenproblem of general square matrices.
We now present three algorithms which are intended to be used together:
algorithm 11, to standardise a complex (eigen)vector;
algorithm 12, to compute residuals for a purported complex eigenvector;
and
algorithm 26, Eberlein’s Jacobi-like method for eigensolutions of a complex
square matrix.
The driver program DR26.PAS on the software diskette is designed to use these three
algorithms in computing and presenting eigensolutions of a general square matrix,
that is, a square matrix which may have real or complex elements and need not have
any symmetries in its elements.

Algorithm 11. Standardisation of a complex vector

procedure stdceigv(n: integer; {number of elements in vector}
var T, U: x-matrix); {eigenvector k is given
(column k of T) + sqrt(-1) * (column k of U)
= T[.,k] + sqrt(-1) * U[.,k] }
{algll.pas == Standardisation of complex eigensolutions.
Copyright 1988 J.C.Nash
}
var
i, k, m : integer;
b, e, g, s : real;
begin
writeln(‘algll.pas -- standardized eigensolutions’);
for i := 1 to n do {loop over the eigensolutions}
begin {the standardization of the solution so that the largest
element of each solution is set to 1 + 0 sqrt(-1)}
g := T[1,i]*T[1,i]+U[1,i]*U[1,i]; {STEP 1}
{the magnitude of element 1 of eigensolution i}
k := 1; {to set index for the largest element so far}
if n>1 then
begin {STEP 2}
for m := 2 to n do {loop over the other elements of the solution}
112 Compact numerical methods for computers
Algorithm 11. Standardisation of a complex vector (cont.)
begin {STEP 3}
b := T[m,i]*T[m,i]+U[m,i]*U[m,i]; {the magnitude of element m}
if b>g then {STEP 4}
begin {STEP 5}
k := m; {save the index of the largest element}
g := b; {and its size}
end; {if b>g}
end; {loop on m -- STEP 6}
end; {if n>1}
e := T[k,i]/g; {STEP 7}
s := -U[k,i]/g; {e & s establish the rotation constant in Eq. 9.29}
fork:= 1 to n do {STEP 8}
begin {the rotation of the elements}
g := T[k,i]*e-U[k,i]*s; U[k,i] := U[k,i]*e+T[k,i]*s; T[k,i] := g;
end; {loop on k}
end, {loop on i -- over the eigensolutions}
end; {alg11.pas == stdceigv}

Algorithm 12. Residuals of a complex eigensolution

procedure comres( i, n: integer; {eigensolution index for which
residuals wanted, and order of problem}
A, Z, T, U, Acopy, Zcopy : rmatrix);{output
from comeig (alg26). A and Z store the
eigenvalues, T and U the eigenvectors, and
Acopy and Zcopy provide a copy of the
original complex matrix.}
(alg12pas == Residuals for complex eigenvalues and eigenvectors.
This is slightly different in form from the step-and-description algorithm
given in the first edition of Compact Numerical Methods; we work with the
i’th eigensolution as produced by comeig.
Copyright 1988 J.C.Nash
}
var
j, k: integer;
g, s, ss : real;
begin
writeln(‘alg12.pas -- complex eigensolution residuals’);
ss := 0.0; {sum of squares accumulator}
for j := 1 to n do {STEP 1}
begin {computation of the residuals, noting that the
eigenvalue is located on the diagonal of A and Z}
s := -A[i,i]*T[j,i]+Z[i,i]*U[j,i]; g := -Z[i,i]q[j,i]-A[i,i]*U[j,i];
{s + sqrt(-1) g = -eigenvalue * vector_element_j}
for k := 1 to n do
begin
s := s+Acopy[j,k]*T[k,i]-Zcopy[j,k]*U[k,i];
g := g+Acopy[j,k]*U[k,i]+Zcopy[j,k]*T[k,i];
end; {loop on k}
writeln(‘(‘,s,’,‘,g,’)’);
ss := ss+s*s+g*g;
 The algebraic eigenvalue problem 113
Algorithm 12. Residuals of a complex eigensolution (cont.)
I
end; {loop on j}
writeln(‘Sum of squares = ’,ss);
writeln;
end; {alg12.pas == comres}

Algorithm 26. Eigensolutions of a complex matrix by Eberlein’s method

procedure comeig( n : integer; {order of problem}
var itcount: integer; {on entry, a limit to the iteration
count; on output, the iteration count to convergence
which is set negative if the limit is exceeded}
var A, Z, T, U : rmatrix); {the matrix for which the
eigensolutions are to be found is A + sqrt(-1)*Z,
and this will be transformed so that the diagonal
elements become the eigenvalues; on exit,
T + sqrt(-1)*U has the eigenvectors in its columns}
{alg26.pas == Pascal version of Eberlein’s comeig.
Translated from comeig.bas, comeig.for and the original Algol
version in Eberlein (1971).
Copyright J C Nash 1988
}
var
Rvec : rvector;
{Rvec was called en by Eberlein, but we use upper case vector names.}
i, itlimit, j, k, kl, m, m9, n1 : integer;
aki, ami, bv, br, bi : real;
c, cli, clr, c2i, c2r, ca, cb, ch, cos2a, cot2x, cotx, cx : real;
d, de, di, diag, dr, e, ei, er, eps, eta, g, hi, hj, hr : real;
isw, max, nc, nd, root1, root2, root : real;
s, s1i, s1r, s2i, s2r, sa, sb, sh, sig, sin2a, sx : real;
tanh, tau, te, tee, tern, tep, tse, zki, zmi : real;
mark : boolean;
begin {comeig}
{Commentary in this version has been limited to notes on differences
between this implementation and the Algol original.}
writeln(‘alg26.pas -- comeig’);
eps := Calceps; {calculate machine precision}
{NOTE: we have not scaled eps here, but probably should do so to avoid
unnecessary computations.}
mark := false; n1 := n-1;
for i := l to n do
begin
for j := 1 to n do
begin {initialize eigenvector arrays}
T[i,j] := 0.0; U[i,j] := 0.0; if i=j then T[i,i] := 1.0;
end; {loop on j}
end, {loop on i}
itlimit := itcount; {use value on entry as a limit}
itcount := 0; {and then set counter to zero}
while (itcount<=itlimit) and (not mark) do
114 Compact numerical methods for computers
Algorithm 26. Eigensolutions of a complex matrix by Eberlein’s method (cont.)
begin
itcount := itcount+1; {safety loop counter}
tau := 0.0; {convergence criteria}
diag := 0.0; {to accumulate diagonal norm}
for k := l to n do
begin
tem := 0;
for i := 1 to n do if i<>k then tern := tem+ABS(A[i,k])+ABS(Z[i,k]);
tau := tau+tem; tep := abs(A{k,k])+abs(Z[k,k]);
diag := diag+tep; {rem accumulate diagonal norm}
Rvec[k] := tem+tep;
end; {loop on k}
writeln(‘TAU=’,tau,‘ AT ITN ’,itcount);
for k := 1 to n1 do {interchange rows and columns}
begin
max := Rvec[k]; i := k; k1 := k+1;
for j := k1 to n do
begin
if max<Rvec[j] then
begin
max := Rvec[j]; i := j;
end; {if max<Rvec[j]}
end; {loop on j}
if i<>k then
begin
Rvec[i] := Rvec[k];
for j := 1 to n do
begin
tep := A[k,j]; A[k,j] := A[i,j]; A[i,j] := tep; tep := Z[k,j];
Z[k,j] := Z[i,j]; Z[i,j] := tep;
end; {loop on j}
for j := l to n do
begin
tep := A[j,k]; A[j,k] := A[j,i]; A[j,i] := tep; tep := Z[j,k];
Z[j,k] := Z[j,i]; Z[j,i] := tep; tep := T[j,k]; T[j,k] := T[j,i];
T[j,i] := tep; tep := U[j,k]; U[j,k] := U[j,i]; U[j,i] := tep;
end; {loop on j}
end; {if i<>k}
end; {loop on k}
if tau>=l00.0*eps then {note possible change in convergence test from
form of Eberlein to one which uses size of diagonal elements}
begin {sweep}
mark := true;
for k := 1 to n1 do {main outer loop}
begin
k1 := k+1;
for m := k1 to n do {main inner loop}
begin
hj := 0.0; hr := 0.0; hi := 0.0; g := 0.0;
for i := l to n do
begin
if (i<>k) and (i<>m) then
 The algebraic eigenvalue problem 115
Algorithm 26. Eigensolutions of a complex matrix by Eberlein’s method (cont.)
begin
hr := hr+A[k,i]*A[m,i]+Z[k,i]*Z[m,i];
hr := hr-A[i,k]*A[i,m]-Z[i,k]*Z[i,m];
hi := hi+Z[k,i]*A[m,i]-A[k,i]*Z[m,i];
hi := hi-A[i,k]*Z[i,m]+Z[i,k]*A[i,m];
te := A[i,k]*A[i,k]+Z[i,k]*Z[i,k]+A[m,i]*A[m,i]+Z[m,i]*Z[m,i];
tee := A[i,m]*A[i,m]+Z[i,m]*Z[i,m]+A[k,i]*A[k,i]+Z[k,i]*Z[k,i];
g := g+te+tee; hj := hj-te+tee;
end; {if i<>k and i<>m}
end; {loop on i}
br := A[k,m]+A[m,k]; bi := Z[k,m]+Z[m,k]; er := A[k,m]-A[m,k];
ei := Z[k,m]-Z[m,k]; dr := A[k,k]-A[m,m]; di := Z[k,k]-Z[m,m];
te := br*br+ei*ei+dr*dr; tee := bi*bi+er*er+di*di;
if te>=tee then
begin
isw := 1.0; c := br; s := ei; d := dr, de := di;
root2 := sqrt(te);
end
else {te<tee}
begin
isw := -1.0; c := bi; s := -er; d := di; de := dr,
root2 := sqrt(tee);
end;
root1 := sqrt(s*s+c*c); sig := -1.0; if d>=0.0 then sig := 1.0;
sa := 0.0; ca := -1.0; if c>=0.0 then ca := 1.0;
if root1<=eps then
begin
sx := 0.0; sa := 0.0; cx := 1.0; ca := 1.0;
if isw<=0.0 then
begin
e := ei; bv := -br;
end
else
begin
e := er; bv := bi;
end; {if isw<=0.0}
nd := d*d+de*de;
end
else {root1>eps}
begin
if abs(s)>eps then
begin
ca := c/root1; sa := s/root1;
end; {abs(s)>eps}
cot2x := d/rootl; cotx := cot2x+(sig*sqrt(1.0+cot2x*cot2x));
sx := sig/sqrt(1.0+cotx*cotx); cx := sx*cotx;
{find rotated elements}
eta := (er*br+ei*bi)/root1; tse := (br*bi-er*ei)/root1;
te := sig*(tse*d-de*root1)/root2; tee := (d*de+root1*tse)/root2;
nd := root2*root2+tee*tee; tee := hj*cx*sx; cos2a := ca*ca-sa*sa;
sin2a := 2.0*ca*sa; tem := hr*cos2a+hi*sin2a;
tep := hi*cos2a-hr*sin2a; hr := hr*cx*cx-tem*sx*sx-ca*tee;
116 Compact numerical methods for computers
Algorithm 26. Eigensolutions of a complex matrix by Eberlein’s method (cont.)
hi := hi*cx*cx+tep*sx*sx-sa*tee;
bv := isw*te*ca+eta*sa; e := ca*eta-isw*te*sa;
end; {root1>eps}
{label ‘enter1’ is here in Algol version}
s := hr-sig*root2*e; c := hi-sig*root2*bv; root := sqrt(c*c+s*s);
if root<eps then
begin
cb := 1.0; ch := 1.0; sb := 0.0; sh := 0.0;
end {if root<eps}
else {root>=eps}
begin
cb := -c/root; sb := s/root; tee := cb*bv-e*sb; nc := tee*tee;
tanh :=root/(g+2.0*(nc+nd)); ch := 1.0/sqrt(1.0-tanh*tanh);
sh := ch*tanh;
end; {root>=eps}
tem := sx*sh*(sa*cb-sb*ca); c1r := cx*ch-tem; c2r := cx*ch+tem;
c1i := -sx*sh*(ca*cb+sa*sb); c2i := c1i; tep := sx*ch*ca;
tem := cx*sh*sb* s1r := tep-tem; s2r := -tep-tem; tep := sx*ch*sa;
tem := cx*sh*cb: s1i := tep+tem; s2i := tep-tem;
tem := sqrt(s1r*s1r+s1i*s1i); tep := sqrt(s2r*s2r+s2i*s2i);
if tep>eps then mark := false;
if (tep>eps) and (tem>eps) then
begin
for i := 1 to n do
begin
aki := A[k,i]; ami := A[m,i]; zki := Z[k,i]; zmi := Z[m,i];
A[k,i] := c1r*aki-c1i*zki+s1r*ami-s1i*zmi;
Z[k,i] := c1r*zki+c1i*aki+s1r*zmi+s1i*ami;
A[m,i] := s2r*aki-s2i*zki+c2r*ami-c2i*zmi;
Z[m,i] := s2r*zki+s2i*aki+c2r*zmi+c2i*ami;
end; {loop on i}
for i := l to n do
begin
aki := A[i,k]; ami := A[i,m]; zki := Z[i,k]; zmi := Z[i,m];
A[i,k] := c2r*aki-c2i*zki-s2r*ami+s2i*zmi;
Z[i,k] := c2r*zki+c2i*aki-s2r*zmi-s2i*ami;
A[i,m] := -s1r*aki+s1i*zki+c1r*ami-c1i*zmi;
Z[i,m] := -s1r*zki-s1i*aki+c1r*zmi+c1i*ami;
aki := T[i,k]; ami := T[i,m]; zki := U[i,k]; zmi := U[i,m];
T[i,k] := c2r*aki-c2i*zki-s2r*ami+s2i*zmi;
U[i,k] := c2r*zki+c2i*aki-s2r*zmi-s2i*ami;
T[i,m] := -s1r*aki+s1i*zki+c1r*ami-c1i*zmi;
U[i,m] := -s1r*zki-s1i*aki+c1r*zmi+c1i*ami;
end; {loop on i}
end; {if tep and tern>eps}
end; {loop on m}
end; {loop on k}
end {if tau>=l00*eps}
else mark := true; {to indicate convergence}
end; {while itcount<=itlimit}
if itcount>itlimit then itcount := -itcount; {negative iteration count
means process has not converged properly}
end; {alg26.pas == comeig}
 The algebraic eigenvalue problem 117
Example 9.2. Eigensolutions of a complex matrix
The following output from a Data General NOVA operating in 23-bit binary
arithmetic shows the computation of the eigensolutions of a complex matrix due
to Eberlein from the test set published by Gregory and Karney (1969). The
notation ( , ) is used to indicate a complex number, real part followed by
imaginary part. Note that the residuals computed are quite large by comparison
with those for a real symmetric matrix. This is due to the increased difficulty of
the problem, to the extra operations needed to take account of the complex
numbers and to the standardisation of the eigenvectors, which will introduce some
additional errors (for instance, in the first eigenvector, 5·96046E–8 for zero).
This comment must be tempered by the observation that the norm of the matrix is
quite large, so that the residuals divided by this norm are still only a reasonably
small multiple of the machine precision.

RUN
ENHCMG - COMEIG AT SEPT 3 74
ORDER? 3
ELEMENT ( 1 , 1 );REAL=? 1 IMAGINARY? 2
ELEMENT ( 1 , 2 );REAL=? 3 IMAGINARY? 4
ELEMENT ( 1 , 3 );REAL=? 21 IMAGINARY? 22
ELEMENT ( 2 , 1 );REAL=? 43 IMAGINARY? 44
ELEMENT ( 2 , 2 );REAL=? 13 IMAGINARY? 14
ELEMENT ( 2 , 3 );REAL=? 15 IMAGINARY? 16
ELEMENT ( 3 , 1 );REAL=? 5 IMAGINARY? 6
ELEMENT ( 3 , 2 );REAL=? 7 IMAGINARY? 8
ELEMENT ( 3 , 3 );REAL=? 25 IMAGINARY? 26
TAU= 194 AT ITN 1
TAU= 99,7552 AT ITN 2
TAU= 64,3109 AT ITN 3
TAU= 25,0133 AT ITN 4
TAU= 7,45953 AT ITN 5
TAU= .507665 AT ITN 6
TAU= 6.23797E-4 AT ITN 7
TAU= 1.05392E-7 AT ITN 8
EIGENSOLUTIONS
RAW VECTOR 1
( .371175 ,-.114606 )
( .873341 ,-.29618 )
( .541304 ,-.178142 )
EIGENVALUE 1 =( 39,7761 , 42,9951 )
VECTOR
( .42108 , 1.15757E-2 )
( 1 , 5.96046E-8 )
( .617916 , 5.57855E-3 )
RESIDUALS
( 2.2918E-4 , 2.34604E-4 )
( 5.16415E-4 , 5.11169E-4 )
( 3.70204E-4 , 3.77655E-4 )
RAW VECTOR 2
(-9.52917E-2 ,-.491205 )
( 1.19177 , .98026 )
(-.342159 ,-9.71221E-2 )
118 Compact numerical methods for computers
EIGENVALUES 2 =( 6.7008 ,-7.87591 )
VECTOR
(-.249902 ,-.206613 )
( 1 , 1.19209E-7 )
(-.211227 , 9.22453E-2 )
RESIDUALS
(-3.8147E-5 , 3.8147E-6 )
( 7.55787E-5 ,-7.48634E-5 )
(-1.52588E-5 , 2.57492E-5 )
RAW VECTOR 3
( .408368 , .229301 )
(-.547153 ,-1.39186 )
(-4.06002E-2 , .347927 )
EIGENVALUE 3 =(-7.47744 , 6.88024 )
VECTOR
(-.242592 , .198032 )
( 1 , 0 )
(-.206582 ,-.110379 )
RESIDUALS
( 5.24521E-6 ,-4.00543E-5 )
(-7.9155E-5 , 7.82013E-5 )
( 2.81334E-5 ,-1.04904E-5 )
 Chapter 10

REAL SYMMETRIC MATRICES

10.1. THE EIGENSOLUTIONS OF A REAL SYMMETRIC MATRIX

The most common practical algebraic eigenvalue problem is that of determining
all the eigensolutions of a real symmetric matrix. Fortunately, this problem has
the most agreeable properties with respect to its solution (see, for instance,
Wilkinson 1965).
(i) All the eigenvalues of a real symmetric matrix are real.
(ii) It is possible to find a complete set of n eigenvectors for an order-n real
symmetric matrix and these can be made mutually orthogonal. Usually they are
normalised so that the Euclidean norm (sum of squares of the elements) is unity.
Thus, the total eigenproblem can be expressed
AX = XE (10.1)
where the matrix X has column j such that
Axi = ejxj (10.2)
where ej is the j th eigenvalue. E is the diagonal matrix
Eij = ejδ i j (10.3)
with δij the familiar Kronecker delta (see §6.2, p 60).
By virtue of the orthogonality, we have
X T X = ln (10.4)
where 1 n is the unit matrix of order n, but because X is composed of n orthogonal
and non-null vectors, it is of full rank and invertible. Thus from equation (10.4)
by left multiplication with X we get
XXT X = X (10.5)
-1
so that right multiplication with X gives
XXT XX-1 = XX T = XX -1 = 1 n (10.6)
T -l
showing that X is the inverse X and that X is an orthogonal matrix.
(iii) If the matrix A is not only symmetric, so
AT = A (10.7)
but also positive definite (see §7.1, p 71), then from the singular-value decom-
position
A = USVT (2.53)
119
120 Compact numerical methods for computers
the eigenvalues of A are found as the diagonal elements Sii, i = 1, 2, . . . , n, and
the matrices U and V both contain complete sets of eigenvectors. These sets (the
columns of each matrix) are not necessarily identical since, if any two eigenvalues
are equal (also denoted as being degenerate or of multiplicity greater than one),
any linear combination of their corresponding eigenvectors is also an eigenvector
of the same eigenvalue. If the original two eigenvectors are orthogonal, then
orthogonal linear combinations are easily generated by means of orthogonal
matrices such as the plane rotations of §3.3. This is an important point to keep in
mind; recently a computer service bureau wasted much time and money trying to
find the ‘bug’ in a program taken from a Univac 1108 to an IBM 370 because the
eigenvectors corresponding to degenerate eigenvalues were computed differently
by the two computers.
Property (iii) above will now be demonstrated. First note that the eigenvalues of
a symmetric positive definite matrix are positive. For, from (7.9) and equation
(10.1), we have
0 < y TAy = yT XEXT y

(10.8)

thus implying that all the ej must be positive or else a vector w = XT y could be
devised such that wj = 1, wi = 0 for i j corresponding to the non-positive
eigenvalue, thus violating the condition (7.9) for definiteness. Hereafter, E and S
will be ordered so that
Si > Si +l > 0 (10.9)
ei > ei + l · (10.10)
This enables S and E to be used interchangably once their equivalence has been
demonstrated.
Now consider pre-multiplying equation (10.1) by A. Thus we obtain
A2X = AAX = AXE = XEE = XE 2 (10.11)
while from symmetry (10.7) and the decomposition (2.53)
A2 V = ATAV = VS 2 . (10.12)
Since (10.11) and (10.12) are both eigenvalue equations for A , S and E 2 are
2 2

identical to within ordering, and since all ei are positive, the orderings (10.9) and
(10.10) imply
S = E. (10.13)
Now it is necessary to show that
AV = VS. (10.14)
From (10.1), letting Q = X T V, we obtain
T
AV = XEX V = XEQ = XSQ. (10.15)
However, from (10.11) and (10.12), we get
QS2 = S2 Q. (10.16)
 Real symmetric matrices 121
Explicit analysis of the elements of equation (10.16) shows that (a) if Sii Sjj, then
Qij = 0, and (b) the commutation
QS = SQ (10.17)
is true even in the degenerate eigenvalue case; thus,
AV = XSQ = XQS = XXTVS = VS. (10.18)
The corresponding result for U is shown in the same fashion.

10.2. EXTENSION TO MATRICES WHICH ARE NOT POSITIVE

DEFINITE
The above result shows that if A is a symmetric positive definite matrix, its
eigensolutions can be found via the singular-value decomposition algorithms 1
and 4. Moreover, only one of the matrices U or V is required, so that the
eigenvectors overwrite the original matrix. Furthermore, the algorithm 1, for
example, generates the matrix B = US in performing an orthogonalisation of the
columns of A, so that the eigenvalues are kept implicitly as the norms of the
columns of the orthogonalised matrix and a separate vector to store the eigen-
values is not required.
What of the case where the matrix A is not positive definite? This is hardly any
extra trouble, since the matrix
A' = A – hl n (10.19)
has the same eigenvectors as A (as proved by direct substitution in equation
(10.1)) and has eigenvalues
E'ii = Eii – h for i = 1, 2, . . . , n (10.20)
where Eii, i = 1, 2, . . . , n , are the eigenvalues of A. Thus it is always possible to
generate a positive definite matrix from A by adding an appropriate constant –h
to each of its diagonal elements. Furthermore, it is very simple to compute an
appropriate value for h from Gerschgorin’s theorem (Ralston 1965, p 467), which
states that all the eigenvalues of a matrix A (a general square matrix, real or
complex) are found in the domain which is the union of the circles having centres
Aii, i = 1, 2, . . . , n , and respective radii

(10.21)

Because a symmetric matrix has real eigenvalues this implies

Enn > E = min(Aii – ri )

(10.22)

If E > 0, the matrix A is positive definite; otherwise a shift equal to E will make
122 Compact numerical methods for computers
it so. Thus we can define
h=0 for E > ε (10.23a)
h = –(|E| + ε½) = E – ε½ for E < ε (10.23b)
to ensure a positive definite matrix A' results from the shift (10.19). The machine
precision ε is used simply to take care of those situations, such as a matrix with a
null row (and column), where the lower bound E is in fact a small eigenvalue.
Unfortunately, the accuracy of eigensolutions computed via this procedure is
sensitive to the shift. For instance, the largest residual element R, that is, the
element of largest magnitude in the matrix
AX – XE (10.24)
and the largest inner product P, that is, the off-diagonal element of largest
magnitude in the matrix
XT X – 1 n (10.25)
for the order-10 Ding Dong matrix (see appendix 1) are: for h = –3.57509,
R = 5·36442E–6 and P = 1·24425E–6 while for h = –10·7238, R = 1·49012E–5
and P = 2·16812E–6. These figures were computed on a Data General NOVA
(23-bit binary arithmetic) using single-length arithmetic throughout as no ex-
tended precision was available. The latter shift was obtained using
for E > 0 (10.26a)
for E < 0. (10.26 b)
In general, in a test employing all nine test matrices from appendix 1 of order 4
and order 10, the shift defined by formulae (10.23) gave smaller residuals and
inner products than the shift (10.26). The eigenvalues used in the above examples
were computed via the Rayleigh quotient
(10.27)
rather than the singular value, that is, equation (10.20). In the tests mentioned
above, eigenvalues computed via the Rayleigh quotient gave smaller residuals
than those found merely by adding on the shift. This is hardly surprising if the
nature of the problem is considered. Suppose that the true eigenvectors are φi ,
i = 1, 2, . . . , n. Let us add a component c w to φ j , where w is some normalised
combination of the φ i , i j, and c measures the size of the component (error); the
normalised approximation to the eigenvector is then
xj = (l + c 2 ) - ½ ( φj + cw). (10.28)
The norm of the deviation (xj – φ j ) is found, using the binomial expansion and
ignoring terms in c4 and higher powers relative to those in c2, to be approximately
equal to c. The Rayleigh quotient corresponding to the vector given by (10.28) is
2 T 2
Qj = ( Ejj + c w Aw)/(1+ c ) (10.29)
since is zero by virtue of the orthogonality of the eigenvectors. The
deviation of Qj from the eigenvalue is
 Real symmetric matrices 123
TABLE 10.1. Maximum absolute residual element R and maximum absolute inner product P between
normalised eigenvectors for eigensolutions of order n = 10 real symmetric matrices. All programs in
-22
BASIC on a Data General NOVA. Machine precision = 2 .

Algorithm 14 type Algorithm 13 type

Rutishauser Jacobi Jacobi with with
Rutishauser with Nash which using equation equation
Matrix Jacobi formulae orders symmetry (10.27) (10.20)
Hilbert R 7·26E-7 5·76E-6 4·82E-6 6·29E-6 6·68E-6 7·15E-6
P 0 8·64E-7 1·13E-6 1·10E-6 2·32E-6 2·32E-6
Ding Dong R 2·32E-6 2·86E-6 8·86E-6 1·08E-5 5·36E-6 1·54E-5
P 0 5·36E-7 1·43E-6 1·19E-6 1·24E-6 1·24E-6
Moler R 1·74E-5 3·62E-5 6·34E-5 1·01E-4 3·91E-5 9·46E-5
P 1·94E-7 8·64E-7 8·05E-7 8·94E-7 2·21E-6 2·21E-6
Frank R 2·29E-5 5·53E-5 8·96E-5 1·25E-4 5·72E-5 9·72E-5
P 2·09E-7 6·85E-7 1·07E-6 8·57E-7 1·66E-6 1·66E-6
Bordered R 1·79E-6 1·91E-6 6·20E-6 2·05E-5 1·43E-6 1·91E-6
P 5·34E-9 5·96E-7 9·98E-7 1·40E-6 5·54E-7 5·54E-7
Diagonal R 0 0 0 0 0 0
P 0 0 0 0 0 0
W+ R 2·32E-6 4·59E-6 2·45E-5 2·01E-5 9·16E-6 1·43E-5
P 1·79E-6 1·26E-6 1·88E-6 1·91E-6 1·75E-6 1·75E-6
W- R 1·94E-6 8·58E-6 1·63E-5 2·86E-5 1·35E-5 2·00E-5
P 4·77E-7 6·26E-7 7·97E-7 5·41E-7 2·10E-6 2·10E-6
Ones R 4·65E-6 1·06E-6 1·06E-5 5·05E-5 2·43E-5 l·l9E-5
P 0 3·65E-7 9·92E-7 1·04E-3 9·89E-7 9·89E-7

(Ejj – Qj ) = c 2 (Ejj – w T Aw)/(1 + c2 ) . (10.30)

Thus the error has been squared in the sense that the deviation of xj from φj is of
order c, while that of Qj from Ejj is of order c2. Since c is less than unity, this
implies that the Rayleigh quotient is in some way ‘closer’ to the eigenvalue than
the vector is to an eigenvector.
Unfortunately, to take advantage of the Rayleigh quotient (and residual calcu-
lation) it is necessary to keep a copy of the original matrix in the memory or
perform some backing store manipulations. A comparison of results for algorithm
13 using formulae (10.20) and (10.27) are given in table 10.1.

Algorithm 13. Eigensolutions of a real symmetric matrix via the singular-value

decomposition
Procedure evsvd(n: integer; {order of matrix eigenproblem}
var A,V : matrix; {matrix and eigenvectors}
initev: boolean; {switch -- if TRUE eigenvectors
are initialized to a unit matrix of order n}
124 Compact numerical methods for computers
Algorithm 13. Eigensolutions of a real symmetric matrix via the singular-value
decomposition (cont.)
W : wmatrix; {working array}
var Z: rvector); {to return the eigenvalues}
{alg13.pas ==
eigensolutions of a real symmetric matrix via the singular value
decomposition by shifting eigenvalues to form a positive definite
matrix.
This algorithm replaces Algorithm 13 in the first edition of Compact
Numerical Methods.
Copyright 1988 J.C.Nash
}
var
count, i, j, k, limit, skipped : integer;
c, p, q, s, shift, t : real ; {rotation angle quantities}
oki, okj, rotn : boolean;
ch : char;
begin
writeln(‘alg13.pas-- symmetric matrix eigensolutions via svd’);
{Use Gerschgorin disks to approximate the shift. This version
calculates only a positive shift.}
shift:=0.0;
for i:=1 to n do
begin
t:=A[i,i];
for j:=1 to n do
if i<>j then t:=t-abs(A[ij]);
if t<shift then shift:=t; {looking for lowest bound to eigenvalue}
end; {loop over rows}
shift:=-shift; {change sign, since current value < 0 if useful}
if shift0.0 then shift:=0.0;
writeln(‘Adding a shift of ’,shift,‘ to diagonal of matrix.’);
for i:=1 to n do
begin
for j:=1 to n do
begin
W[i,j]:=A[i,j]; {copy matrix to working array}
if i=j then W[i,i]:=A[i,i]+shift; {adding shift in process}
if initev then {initialize eigenvector matrix}
begin
if i=j then W[i+n,i]:=0.0
else
begin
W[i+n,j]:=0.0;
end,
end; {eigenvector initialization}
end; {loop on j}
end; {loop on i}
NashSVD(n, n, W, Z); {call alg01 to do the work}
for i:=1 to n do
begin
Z[i]:=sqrt(Z[i])-shift; {to adjust eigenvalues}
for j:=1 to n do
V[i,j]:=W[n+i,j]; {extract eivenvectors}
end; {loop on i}
end; {alg13.pas == evsvd}
 Real symmetric matrices 125
Example 10.1. Principal axes of a cube
Consider a cube of uniform density, mass m and edge length a situated so that
three of its edges which meet at a vertex form the coordinate axes x, y, z. The
moments and products of inertia (see, for instance, Synge and Griffith 1959,
pp 282-93) for the cube in this coordinate frame are

Ixx = I yy = I zz = 2ma 2/3

Ixy = I xz = I yz = -ma2/4.

These can be formed into the moment-of-inertia tensor

where all the elements have been measured in units 12/(ma2 ).

Algorithm 13 can be used to find the eigensolutions of this matrix. The
eigenvalues then give the principal moments of inertia and the eigenvectors give
the principal axes to which these moments apply. Algorithm 13 when used on a
Data General NOVA operating in 23-bit binary arithmetic finds

I 1 =2ma2/12 v l = (0·57735, 0·577351, 0·57735)T

I 2 =11ma2/12 v 2 = (0·707107, –0·707107, –4·33488E–8)T
I3 =11ma2/12 v 3 = (0·408248, 0·408248, –0·816496)T.

(The maximum absolute residual was 3·8147E–6, the maximum inner product
4·4226E–7.) The last two principal moments of inertia are the same or
degenerate. Thus any linear combination of v2 and v 3 will give a new vector

which forms a new set of principal axes with v 1 and

which is orthogonal to Indeed algorithm 14 on the same system found

I 1 = 2ma2/12 v 1 = (0·57735, 0·57735, 0·57735)T

I2 =11ma2/12 v 2 = (0·732793, –0·678262, –5·45312E–2)T
I 3 =11ma 2/12 v 3 = (0·360111, 0·454562, –0·814674)T

with a maximum absolute residual of 7·62939E–6 and a maximum inner product

2·38419E–7.
126 Compact numerical methods for computers
10.3. THE JACOBI ALGORITHM FOR THE EIGENSOLUTIONS OF A
REAL SYMMETRIC MATRIX
Equation (10.1) immediately leads to
V T AV = E (10.31)
(using V in place of X). The fact that a real symmetric matrix can be diagonalised
by its eigenvectors gives rise to a number of approaches to the algebraic
eigenvalue problem for such matrices. One of the earliest of these was suggested
by Jacobi (1846). This proposes the formation of the sequence of matrices
A( 0 ) = A
A (k+1) =(V(k) ) T A ( k )V ( k ) (10.32)

where the V(k) are the plane rotations introduced in §3.3. The limit of the
sequence is a diagonal matrix under some conditions on the angles of rotation.
Each rotation is chosen to set one off-diagonal element of the matrix A (k) to zero.
In general an element made zero by one rotation will be made non-zero by
another so that a series of sweeps through the off-diagonal elements are needed to
reduce the matrix to diagonal form. Note that the rotations in equation (10.32)
preserve symmetry, so that there are n(n -1)/2 rotations in one sweep if A is of
order n.
Consider now the effect of a single rotation, equation (3.11), in the ij plane.
Then for m i, j
(10.33)
(10.34)
while
(10.35)
(10.36)
(10.37)
By allowing
(10.38)
and
(10.39)
the angle calculation defined by equations (3.22)-(3.27) will cause to be
zero. By letting
(10.40)

be the measure of the non-diagonal character of A(k) in a similar fashion to the

non-orthogonality measure (3.17), it is straightforward (if a little tedious) to show
 Real symmetric matrices 127
that
(10.41)
(k+1) (k)
so that each rotation causes A to be ‘more diagonal’ than A .
Specification of the order in which the off-diagonal elements are to be made
zero defines a particular variant of the Jacobi algorithm. One of the simplest is to
take the elements in row-wise fashion: (1, 2), (1, 3), . . . , (1, n), (2, 3), (2, 4), . . . ,
(2, n), . . . , ( n – 1, n ). Such cyclic Jacobi algorithms have not been proved to
converge in general, except in the case where the angle of rotation φ is
constrained so that
- π/4< φ < π/ 4 . (10.42)
Similarly to the orthogonalisation algorithm of §3.3, the difficulty lies in
demonstrating that the ordering of the diagonal elements is stable. For φ
restricted as in (10.42), Forsythe and Henrici (1960) have carried out the
complicated proof, and most authors (Wilkinson 1965, Rutishauser 1966,
Schwarz et al 1973, Ralston 1965) discuss algorithms using angle calculations
which satisfy the restriction (10.42). In fact, among the variety of texts available
on numerical linear algebra, the author has noted only one (Fröberg 1965) which
uses the calculation based on equations (10.38), (10.39) and (3.22)-(3.27). The
advantage of the calculation given here is that the eigenvalues, which are
produced as the diagonal elements of the matrix that is the limit of the sequence
A(k), are ordered from most positive to most negative. Most applications which
require eigensolutions also require them ordered in some way and the ordering
that the current process yields is the one I have almost invariably been required to
produce. No extra program code is therefore needed to order the eigenvalues and
eigenvectors and there may be some savings in execution time as well.
We have already noted in chapter 3 the research of Booker (1985) relating to the
convergence of the cyclic Jacobi method with the ordering angle calculation.
Jacobi (1846) did not use a cyclic pattern, but chose to zero the largest
off-diagonal element in the current matrix. This process has generally been
considered inappropriate for automatic computation due to the time required for
the search before each plane rotation. However, for comparison purposes I
modified a BASIC precursor of algorithm 14. The changes made were only as many as
were needed to obtain the zeroing of the largest off-diagonal element in the
present matrix, and no attempt was made to remove computations present in
the algorithm which were used to provide convergence test information. The
processor time required for the order-5 Moler matrix (appendix 1) on a Data
General NOVA operating in six hexadecimal digit arithmetic was 15·7 seconds
for algorithm 14 while the Jacobi method required 13·7 seconds. Indeed the latter
required only 30 rotations while algorithm 14 took 5 sweeps (up to 50 rotations).
The comparison of timings on this one example may be misleading, especially as
the system uses an interpreter, that is, programs are executed by translating the
BASIC at run time instead of compiling it first. (This has an analogy in the
translation of a speech either in total or simultaneously.) However, for matrices
with only a few large off-diagonal elements, the relatively simple changes to
128 Compact numerical methods for computers
algorithm 14 to perform the search are probably worthwhile. In a larger set of
timings run on both a Data General ECLIPSE and an IBM/370 model 168 in six
hexadecimal digit arithmetic, the ‘original Jacobi method was on average the
slowest of five methods tested. (Note that the convergence test at STEP 17 below can-
not be used.)

10.4. ORGANISATION OF THE JACOBI ALGORITHM

To reduce program code length, the following procedure performs left and right
multiplications on the matrix A(k) separately, rather than use the formulae
(10.33)-(10.37). This may cause some slight loss in accuracy of the computed
results (compared, for instance, to the procedure jacobi discussed in §10.5).
Convergence testing is a relatively complicated matter. In the following al-
gorithm, convergence is assessed by counting the number of rotations skipped
during one sweep of the matrix because the rotation angle is too small to have any
effect on the current matrix. Rotations needed to order the diagonal elements of
the matrix (hence the eigenvalues) are always performed. The test that the sine of
the rotation angle is smaller than the machine precision is used to decide (at STEP
10) if the rotation is to be carried out when the diagonal elements are in order.
Unfortunately, if two diagonal elements are close in value, then the rotation angle
may not be small even if the off-diagonal element to be set to zero is quite small, so
that it is unnecessary to perform the rotation. Thus at STEP 7, the algorithm tests to
see if the off-diagonal element has a magnitude which when multiplied by 100 is
incapable of adjusting the diagonal elements, in which case the rotation is skipped. A
safety check is provided on the number of sweeps which are carried out since it does
not seem possible to guarantee the convergence of the algorithm to the satisfaction of
the above tests, Even if the algorithm terminates after 30 sweeps (my arbitrary choice
for the safety check limit) the approximations to the eigenvalues and eigenvectors
may still be good, and it is recommended that they be checked by computing
residuals and other tests.

Algorithm 14. A Jacobi algorithm for eigensolutions of a real symmetric matrix

Procedure evJacobi(n: integer; {order of matrices}
var A,V : matrix; {matrix and eigenvector array}
hitev: boolean); {flag to initialize eigenvector
array to a unit matrix if TRUE}
{alg14.pas ==
a variant of the Jacobi algorithm for computing eigensolutions of a
real symmetric matrix
n is the order of the eigenproblem
A is the real symmetric matrix in full
V will be rotated by the Jacobi transformations.
initev is TRUE if we wish this procedure to initialize
V to a unit matrix before commencing; otherwise,
V is assumed to be initialized outside the procedure,
e.g. for computing the eigenvectors of a generalized
eigenproblem as in alg15.pas.
Copyright 1988 J.C.Nash
 Real symmetric matrices 129
Algorithm 14. A Jacobi algorithm for eigensolutions of a real symmetric matrix (cont.)
}
{STEP 0 -- via the calling sequence of the procedure, we supply the matrix
and its dimensions to the program.}
var
count, i, j, k, limit, skipped : integer;
c, p, q, s, t : real;
ch : char;
oki, okj, rotn : boolean;
begin
writeln(‘alg14.pas -- eigensolutions of a real symmetric’);
writeln(‘matrix via a Jacobi method’);
if initev then {Do we initialize the eigenvectors to columns of
the identity?}
begin
for i := l to n do
begin
for j := 1 to n do V[i,j] := 0.0;
V[i,i] := 1.0; {to set V to a unit matrix -- rotated to become
the eigenvectors}
end; {loop on i;}
end; {initialize eigenvectors}
count := 0;
limit := 30; {an arbitrary choice following lead of Eberlein}
skipped := 0; {so far no rotations have been skipped. We need to set
skipped here because the while loop below tests this variable.}
{main loop}
while (count<=limit) and (skipped<((n*(n-1)) div 2) ) do
{This is a safety check to avoid indefinite execution of the algorithm.
The figure used for limit here is arbitrary. If the program terminates
by exceeding the sweep limit, the eigenvalues and eigenvectors computed
may still be good to the limitations of the machine in use, though
residuals should be calculated and other tests made. Such tests are
always useful, though they are time- and space-consuming.}
begin
count := count+1; {to count sweeps -- STEP 1}
write(‘sweep’,count,‘ ’);
skipped := 0; {to count rotations skipped during the sweep.}
for i := 1 to (n-1) do {STEP 2}
begin {STEP 3}
for j := (i+1) to n do {STEP 4}
begin
rotn := true; {to indicate that we carry out a rotation unless
calculations show it unnecessary}
p := 0.5*(A[i,j]+A[j,i]); {An average of the off-diagonal elements
is used because the right and left multiplications by the
rotation matrices are non-commutative in most cases due to
differences between floating-point and exact arithmetic.}
q := A[i,i]-A[j,j]; {Note: this may suffer from digit cancellation
when nearly equal eigenvalues exist. This cancellation is not
normally a problem, but may cause the algorithm to perform more
work than necessary when the off-diagonal elements are very
small.}
130 Compact numerical methods for computers
Algorithm 14. A Jacobi algorithm for eigensolutions of a real symmetric matrix (cont.)
t := sqrt(4.0*p*p+q*q);
if t=0.0 then {STEP 5}
begin {STEP 11 -- If t is zero, no rotation is needed.}
rotn := false; {to indicate no rotation is to be performed.}
end
else
begin {t>0.0}
if q>=0.0 then {STEP 6}
begin {rotation for eigenvalue approximations already in order}
{STEP 7 -- test for small rotation}
oki := (abs(A[i,i])=abs(A[i,i])+l00.0*abs(p));
okj := (abs(A[j,j])=abs(A[j,j])+l00.0*abs(p));
if oki and okj then rotn := false
else rotn := true;
{This test for a small rotation uses an arbitrary factor of
100 for scaling the off-diagonal elements. It is chosen to
ensure “small but not very small” rotations are performed.}
if rotn then
begin {STEP 8}
c := sqrt((t+q)/(2.0*t)); s := p/(t*c);
end;
end {if q>=0.0}
else
begin {q<0.0 -- always rotate to bring eigenvalues into order}
rotn := true; {STEP 9}
s := sqrt((t-q)/(2,0*t));
if p<0.0 then s := -s;
c := p/(t*s);
end; {STEP 10}
if 1.0=(1.0+abs(s)) then rotn := false; {test for small angle}
end; {if t=0.0}
if rotn then {STEP 11 -- rotate if necessary}
begin {STEP 12}
for k := 1 to n do
begin
q := A[i,k]; A[i,k] := c*q+s*A[j,k]; A[j,k] := -s*q+c*A[j,k];
end; {left multiplication of matrix A}
{STEP 13}
for k := l to n do
begin {right multiplication of A and V}
q := A[k,i]; A[k,i] := c*q+s*A[k,j]; A[k,j] := -s*q+c*A[k,j];
{STEP 14 -- can be omitted if eigenvectors not needed}
q := V[k,i]; V[k,i] := c*q+s*V[k,j]; V[k,j] := -s*q+c*V[k,j];
end; {loop on k for right multiplication of matrices A and V}
end {rotation carried out}
else
{STEP 11 -- count skipped rotations}
skipped := skipped+1; {to count the skipped rotations}
end; {loop on j} {STEP 15}
end; {loop on i. This is also the end of the sweep. -- STEP 16}
writeln(‘ ’,skipped,‘ / ’,n*(n-1) div 2,‘ rotations skipped’);
end; {while -- main loop}
end; {alg14.pas = evJacobi -- STEP 17}
 Real symmetric matrices 131
Example 10.2. Application of the Jacobi algorithm in celestial mechanics
It is appropriate to illustrate the use of algorithm 14 by Jacobi’s (1846) own
example. This arises in the study of orbital perturbations of the planets to
compute corrections to some of the parameters of the solar system. Unfortunately
at the time Jacobi was writing his paper, Neptune had not been discovered.
Leverrier reported calculations suggesting the existence of this planet on 31
August 1846, to l’Académie des Sciences in Paris, and Galle in Berlin confirmed
this hypothesis by observation less than three weeks later on 18 September. The
derivation of the eigenproblem in this particular case is lengthy and irrelevant to
the present illustration, so we will begin with Jacobi’s equations V. These give a
non-symmetric matrix à which can be symmetrised by a diagonal transformation
resulting in Jacobi’s equations VIII, where the off-diagonal elements are expres-
sed in terms of their common logarithms to which 10 has been added. I decided to
work with the non-symmetric form and symmetrised it by means of
Aij = Aji = (à ij à ji ) ½ .
The output from a Hewlett-Packard 9830 (machine precision = 1E–11) is given
below, and includes the logarithmic elements which in every case approximated
very closely Jacobi’s equations VIII. For comparison, he computed eigenvalues
–2·2584562, –3·7151584, –5·2986987, –7·5740431, –17·1524687,
–17·8632192 and –22·4267712 after 10 rotations. At this point the largest
off-diagonal element (which is marked as being negative) had a logarithm
(8·8528628–10), which has the approximate antilog –7·124E–2. Jacobi used as a
computing system his student Ludwig Seidel, apparently operating in eight-digit
decimal arithmetic!

ENHJCB JACOBI WITH ORDERING MAR 5 75

ORDER= 7
INPUT JACOBI'S MATRIX
ROW 1 :
-5.509882 1.870086 0.422908 8.81400E-03 0.148711
3.90800E-03 4.50000E-05
ROW 2 :
0.287865 -11.811654 5.7119 0.058717 0.728088 0.018788
2.24000E-04
ROW 3 :
0.049099 4.308033 -12.970687 0.229326 1.689087 0.04258
5.04OOOE-04
ROW 4 :
6.23500E-03 0.269851 1.397369 -17.596207 5.304038 0.125346
1.45100E-03
ROW 5 :
2.23100E-05 7.09480E-04 2.18227E-03 l.l2462E-03 -7.489041
4.815454 0.035319
ROW 6 :
1.45000E-06 4.52200E-05 1.35880E-04 6.56500E-05 11.893979
-18.58541 0.232241
ROW 7 :
6.00000E-08 1.94000E-06 5.79000E-06 2.73000E-06 0.313829
0.835482 -2.325935
SYMMETRIZE A(I,J)=A(J,I):=SQR(A(I,J)*A(J,I))
LOG(S) GIVEN FOR COMPARISON WITH JACOBI'S TABLE VIII
S=A( 1 ,2 )= 0.733711324 LOG10(S)+l0= 9.865525222
S=A( 1 ,3 )= 0.144098438 LOG10(S)+l0= 9.158659274
132 Compact numerical methods for computers
S=A( 1 ,4 )= 7.41318E-03 LOG10(S)+10= 7.870004752
s=A( 1 , 5 )= 1.82147E-03 LOG10(S)+10= 7.260421332
S=A( 1 ,6 )= 7.52768E-05 LOG10(S)+10= 5.876661279
S=A( 1 ,7 )= 1.64317E-06 LOG10(S)+10= 4.215681882
S=A( 2 , 3 )= 4.960549737 LOG10(S)+10= 10.6955298
S=A( 2 , 4 )= 0.125876293 LOG10(S)+10= 9.099943945
S=A( 2 ,5 )= 0.022728042 LOG10(S)+10= 8.356562015
S=A( 2 , 6 )= 9.21734E-04 LOG10(S)+10= 6.964605555
S=A( 2 ,7 )= 2.08461E-05 LOG10(S)+10= 5.319024874
S=A( 3 ,4 )= 0.566085721 LOG10(S)+10= 9.7528822
S=A( 3 , 5 )= 0.060712798 LOG10(S)+10= 8.78328025
S=A( 3 , 6 )= 2.40536E-03 LOG10(S)+10= 7.381180598
S=A( 3 , 7 )= 5.40200E-05 LOG10(S)+10= 5.73255455
s=A( 4 ,5 )= 0.077233589 LOG10(S)+10= 8.887806215
S=A( 4 , 6 )= 2.86862E-03 LOG10(S)+10= 7.457672605
S=A( 4 ,7 )= 6.29383E-05 LOG10(S)+10= 5.798915030
S=A( 5 , 6 )= 7.568018813 LOG10(S)+10= 10.8789822
S=A( 5 ,7 )= 0.105281178 LOG10(S)+10= 9.022350736
S=A( 6 , 7 )= 0.440491969 LOG10(S)+10= 9.643937995
MATRIX
ROW 1 :
-5.509882 0.733711324 0.144098438 7.41318E-03 1.82147E-03
7.52768E-05 1.64317E-06
ROW 2 :
0.733711324 -11.811654 4.960549737 0.125876293 0.022728042
9.21734E-04 2.08461E-05
ROW 3 :
0.144098438 4.960549737 -12.970687 0.566085721 0.060712798
2.40536E-03 5.40200E-05
ROW 4 :
7.41318E-03 0.125876293 9.566085721 -17.596207 0.077233589
2.86362E-03 6.29383E-05
ROW 5 :
1.82147E-03 0.022728042 0.060712798 0.077233589 -7.489041
7.568018813 0.105281178
ROW 6 :
7.52768E-05 9.21734E-04 2.40536E-03 2.86862E-03 7.568018813
-18.58541 0.440491969
ROW 7 :
1.64317E-06 2.08461E-05 5.40200E-05 6.29383E-05 0.105281178
0.440491969 -2.325935
NASH JACOBI ALG. 14 DEC 13/77
0 ROTATIONS SKIPPED
0 ROTATIONS SKIPPED
0 ROTATIONS SKIPPED
5 ROTATIONS SKIPPED
19 ROTATIONS SKIPPED
21 ROTATIONS SKIPPED
CONVERGED
EIGENVALUE 1 =-2.258417596 VECTOR:
4.90537E-04 1.37576E-03 1.72184E-03 9.85037E-04 0.175902256
0.107934624 0.978469440
EIGENVALUE 2 =-3.713643588 VECTOR:
6.13203E-03 0.010411191 0.011861238 5.53618E-03 0.874486723
0.438925002 -0.205670808
EIGENVALUE 3 =-5.298872615 VECTOR:
-0.954835405 -0.240328992 -0.174066634 -0.010989746 9.16066E-03
5.12620E-03 -1.07833E-03
EIGENVALUE 4 =-7.574719192 VECTOR:
0.295304747 -0.704148469 -0.644023478 -0.044915626 0.011341429
7.55197E-03 -8.51399E-04
EIGENVALUE 5 =-17.15255764 VECTOR:
-0.027700000 0.560202581 -0.584183372 -0.586587905 1.65695E-03
6.88542E-03 -2.12488E-04
 Real symmetric matrices 133
EIGENVALUE 6 =-17.86329687 VECTOR:
0.016712951 -0.363977437 0.462076406 -0.808519448 6.627116-04
4.72676E-03 -1.36341E-04
EIGENVALUE 7 =-22.42730849 VECTOR:
3.56838E-05 -3.42339E-04 2.46894E-03 6.41285E-03 -0.451791590
0.891931555 -0.017179128
MAXIMUM ABSOLUTE RESIDUAL= 9.51794E-10
MAXIMUM ABSOLUTE INNER PRODUCT= 1.11326E-11

10.5. A BRIEF COMPARISON OF METHODS FOR THE

EIGENPROBLEM OF A REAL SYMMETRIC MATRIX
The programmer who wishes to solve the eigenproblem of a real symmetric
matrix must first choose which algorithm he will use. The literature presents a vast
array of methods of which Wilkinson (1965) and Wilkinson and Reinsch (1971)
give a fairly large sample. The method that is chosen will depend on the size of
the matrix, its structure and whether or not eigenvectors are required. Suppose
that all eigenvalues and eigenvectors are wanted for a matrix whose order is less
than 20 with no particular structure. There are two families of algorithm which
are candidates to solve this problem. The first reduces the square matrix to a
tridiagonal form of which the eigenproblem is then solved by means of one of
several variants of either the QR algorithm or bisection. (Bisection will find only
eigenvalues; inverse iteration is used to obtain the eigenvectors.) The eigenvectors
of the tridiagonal matrix must then be back-transformed to find those of the
original matrix. Because this family of methods—tridiagonalisation, solution of
reduced form, back-transformation—requires fairly complicated codes from the
standpoint of this work, they will not be discussed in detail. For matrices of order
greater than 10, however, the Householder tridiagonalisation with the QL al-
gorithm as described by Wilkinson and Reinsch (1971) is probably the most
efficient method for the solution of the complete eigenproblem of a real sym-
metric matrix. (Some studies by Dr Maurice Cox of the UK National Physical
Laboratory show that Givens’ tridiagonalisation, if carefully coded, usually in-
volves less work than that of Householder.) It is probably worthwhile for the user
with many eigenproblems to solve of order greater than 10 to implement such a
method.
The other family of methods is based on the Jacobi algorithm already discussed.
Wilkinson, in Wilkinson and Reinsch (1971, pp 192-3), describes Rutishauser’s
variant of this, called jacobi :
‘The method of Jacobi is the most elegant of those developed for solving the
complete eigenproblem. The procedure jacobi. . . is an extremely compact proce-
dure and considerable care has been taken to ensure that both eigenvalues and
eigenvectors are of the highest precision attainable with the word length that is
used.’
The last sentence above implies that while jacobi uses very little storage, steps
have been taken to optimise the program with respect to precision of the results.
This is accomplished in part by saving and accumulating some intermediate results
in a working vector. The problem requires, formally, n storage locations for the
134 Compact numerical methods for computers
eigenvalues in addition to two n by n arrays to store the original matrix and the
eigenvectors. Thus 2n2+n elements appear to be needed. Rutishauser’s program
requires 2n2+2n elements (that is, an extra vector of length n) as well as a
number of individual variables to handle the extra operations used to guarantee
the high precision of the computed eigensolutions. Furthermore, the program
does not order the eigenvalues and in a great many applications this is a necessary
requirement before the eigensolutions can be used in further calculations. The
ordering the author has most frequently required is from most positive eigenvalue
to most negative one (or vice versa).
The extra code required to order the eigenvalues and their associated eigenvec-
tors can be avoided by using different formulae to calculate intermediate results.
That is to say, a slightly different organisation of the program permits an extra
function to be incorporated without increasing the code length. This is illustrated
by the second column of table 10.11. It should be emphasised that the program
responsible for these results was a simple combination of Rutishauser’s algorithm
and some of the ideas that have been presented in §3.3 with little attention to how
well these meshed to preserve the high-precision qualities Rutishauser has care-
fully built into his routine. The results of the mongrel program are nonetheless
quite precise.
If the precision required is reduced a little further, both the extra vector of
length n and about a third to a half of the code can be removed. Here the
uncertainty in measuring the reduction in the code is due to various choices such
as which DIMENSION-ing, input-output or constant setting operations are included
in the count.
It may also seem attractive to save space by using the symmetry of the matrix A
as well as that of the intermediate matrices A(k). This reduces the workspace by
n (n –1)/2 elements. Unfortunately, the modification introduces sufficient extra
code that it is only useful when the order, n, of A is greater than approximately
10. However, 10 is roughly the order at which the Jacobi methods become
non-competitive with approaches such as those mentioned earlier in this section.
Still worse, on a single-precision machine, the changes appear to reduce the
precision of the results, though the program used to produce column 4 of table
10.1 was not analysed extensively to discover and rectify sources of precision loss.
Note that at order 10, the memory capacity of a small computer may already be
used up, especially if the eigenprohlem is part of a larger computation.
If the storage requirement is critical, then the methods of Hestenes (1958),
Chartres (1962) and Kaiser (1972) as modified by Nash (1975) should be
considered. This latter method is outlined in §§10.1 and 10.2, and is one which
transforms the original matrix A into another, B, whose columns are the eigenvec-
tors of A each multiplied by its corresponding eigenvalue, that is
(10.43)
2
where E is the diagonal matrix of eigenvalues. Thus only n storage locations are
required and the code is, moreover, very short. Column 5 of table 10.1 shows the
precision that one may expect to obtain, which is comparable to that found using
simpler forms of the traditional Jacobi method. Note that the residual and
inner-product computations for table 10.1 were all computed in single precision.
 Chapter 11

THE GENERALISED SYMMETRIC MATRIX

EIGENVALUE PROBLEM

Consider now the generalised matrix eigenvalue problem

Ax = e Bx (2.63)
where A and B are symmetric and B is positive definite. A solution to this
problem will be sought by transforming it into a conventional eigenvalue problem.
The trivial approach
B- 1Ax = ex (11.1)
gives an eigenvalue problem of the single matrix B- 1A which is unfortunately not
symmetric. The approximation to B- 1A generated in a computation may therefore
have complex eigenvalues. Furthermore, methods for solving the eigenproblem of
non-symmetric matrices require much more work than their symmetric matrix
counterparts. Ford and Hall (1974) discuss several transformations that convert
(2.63) into a symmetric matrix eigenproblem.
Since B is positive definite, its eigenvalues can be written as the squares
i = l, 2, . . . , n, so that
B=ZD 2 ZT (11.2)
where Z is the matrix of eigenvectors of B normalised so that
ZZ T =Z T Z= l n . (11.3)
Then
B-1/2 = ZD - 1ZT (11.4)
and
( B-1/2AB-l/2 )(B 1 / 2X)=B1 / 2XE (11.5)
is equivalent to the complete eigenproblem
AX = BXE (11.5a)
which is simply a matrix form which collects together all solutions to (2.63).
Equation (11.5) can be solved as a conventional symmetric eigenproblem
A 1V = VE (11.6)
where
A 1= B- 1 / 2AB- 1 / 2 (11.7a)
and
V = B1 / 2 X. (11.76)
135
136 Compact numerical methods for computers
However, it is possible to use the decomposition (11.2) in a simpler fashion since
AX = ZD2 ZT XE (11.8)
so that
(D- 1ZTAZD -l )(DZT X)=(DZT X)E (11.9)
or
A2Y = YE (11.10)
where
Y= DZT X (11.11 a)
and
A2= D - 1ZT AZD - 1 . (11.11 b)
Another approach is to apply the Choleski decomposition (algorithm 7) to B so
that
AX = LLT XE (11.12)
where L is lower-triangular. Thus we have
(L- 1AL- T)(LT X)=(LT X) E (11.13)
or
A3 W = WE. (11.14)
Note that A3 can be formed by solving the sets of equations
LG = A (11.15)
and
A3 LT = G (11.16)
or
(11.17)
so that only the forward-substitutions are needed from the Choleski back-solution
algorithm 8. Also. the eigenvector transformation can be accomplished by solving
LT X = W (11.18)
requiring only back-substitutions from this same algorithm.
While the variants of the Choleski decomposition method are probably the
most efficient way to solve the generalised eigenproblem (2.63) in terms of the
number of arithmetic operations required, any program based on such a method
must contain two different types of algorithm, one for the decomposition and one
to solve the eigenproblem (11.13). The eigenvalue decomposition (11.2), on the
other hand, requires only a matrix eigenvalue algorithm such as the Jacobi
algorithm 14.
Here the one-sided rotation method of algorithm 13 is less useful since there is
no simple analogue of the Gerschgorin bound enabling a shifted matrix
A' = A + k B (11.19)
to be made positive definite by means of an easily calculated shift k. Furthermore,
the vectors in the Jacobi algorithm are computed as the product of individual
 The generalised symmetric matrix eigenvalue problem 137
plane rotations. These post-multiply the current approximation to the vectors,
which is usually initialised to the unit matrix l n. From (11.11a), however, we have
X = ZD- 1Y (11.20)
where Y is the matrix of eigenvectors of A2 , and hence a product of plane
rotations. Therefore, by setting the initial approximation of the vectors to ZD - 1
when solving the eigenproblem (11.10) of A2 , it is not necessary to solve (11.11a)
explicitly, nor to save Z or D.
The form (2.63) is not the only generalised eigenproblem which may arise.
Several are discussed in Wilkinson and Reinsch (1971, pp 303-14). This treat-
ment is based mainly on the Choleski decomposition. Nash (1974) also uses a
Choleski-type decomposition for the generalised eigenproblem (2.63) in the case
where A and B are complex Hermitian matrices. This can be solved by ‘doubling-
up’ the matrices to give the real symmetric eigenproblem

(11.21)

which therefore requires 12n2 matrix elements to take the expanded matrices and
resulting eigenvectors. Nash (1974) shows how it may be solved using only
4n2+ 4 n matrix elements.

Algorithm 15. Solution of a generalised matrix eigenvalue problem by two applications

of the Jacobi algorithm
procedure genevJac( n : integer; {order of problem}
var A, B, V : rmatrix); {matrices and eigenvectors}
{alg15pas ==
To solve the generalized symmetric eigenvalue problem
Ax = eBx
where A and B are symmetric and B is positive-definite.
Method: Eigenvalue decomposition of B via Jacobi method to form the
‘matrix square root’ B-half. The Jacobi method is applied a second time
to the matrix
C = Bihalf A Bihalf
where Bihalf is the inverse of B-half. The eigenvectors x are the columns
of the matrix
X = Bihalf V
where V is the matrix whose columns are the eigenvectors of matrix C.
Copyright 1988 J.C.Nash
}
var
i,j,k,m : integer;
s : real;
initev : boolean;
begin {STEPS 0 and 1}
writeln(‘alg15.pas -- generalized symmetric matrix eigenproblem’);
initev := true; {to indicate eigenvectors must be initialized}
writeln(‘Eigensolutions of metric B’);
evJacobi(n, B, V, initev); {eigensolutions of B -- STEP 2}
138 Compact numerical methods for computers
Algorithm 15. Solution of a generalised matrix eigenvalue problem by two applications
of the Jacobi algorithm (cont.)
{**** WARNING **** No check is made to see that the sweep limit
has not been exceeded. Cautious users may wish to pass back the
number of sweeps and the limit value and perform a test here.}
{STEP 3 is not needed in this version of the algorithm.}
{STEP 4 -- transformation of initial eigenvectors and creation of matrix
C, which we store in array B}
for i := 1 to n do
begin
if B[i,i]c=0.0 then halt; {matrix B is not computationally
positive definite.}
s := 1.0/sqrt(B[i,i]);
for j := 1 to n do V[j,i] := s * V[j,i]; {to form Bihalf}
end; {loop on i}
{STEP 5 -- not needed as matrix A already entered}
{STEP 6 -- perform the transformation 11.11b}
for i := l to n do
begin
for j := i to n do {NOTE: i to n NOT 1 to n}
begin
s := 0.0;
for k := 1 to n do
for m := 1 to n do
s := s+V[k,i]*A[k,m]*V[m,j];
B[i.j] := s; B[j,i] := s;
end; {loop on j}
end; {loop on i}
{STEP 7 -- revised to provide simpler Pascal code}
initev := false; {Do not initialize eigenvectors, since we have
provided the initialization in STEP 4.}
writeln(‘Eigensolutions of general problem’);
evJacobi(n, B, V, initev); {eigensolutions of generalized problem}
end; {alg15.pas == genevJac}

Example 11.1. The generalised symmetric eigenproblem: the anharmonic oscillator

The anharmonic oscillator problem in quantum mechanics provides a system for
which the stationary states cannot be found exactly. However, they can be
computed quite accurately by the Rayleigh-Ritz method outlined in example 2.5.
The Hamiltonian operator (Newing and Cunningham 1967) for the anharmonic
oscillator is written
H = –d2/dx 2+ k 2 x 2+ k 4 x 4 . (11.22)
The eigenproblem arises by minimising the Rayleigh quotient

(11.23)

where φ(x ) is expressed as some linear combination of basis functions. If these

basis functions are orthonormal under the integration over the real line, then a
conventional eigenproblem results; However, it is common that these functions
 The generalised symmetric matrix eigenvalue problem 139
are not orthonormal, so that a generalised eigenproblem arises. Because of the
nature of the operations these eigenproblems are symmetric.
In order to find suitable functions fj(x) to expand φ as

(11.24)

we note that the oscillator which has coefficients k 2 = 1, k 4= 0 in its potential has
exact solutions which are polynomials multiplied by
exp(-0·5 x 2 ) .
Therefore, the basis functions which will be used here are
f i (x) = Nxj -1 exp(-α x 2 ) (11.25)
where N is a normalising constant.
The approximation sought will be limited to n terms. Note now that
Hfj (x) = N exp(–α x 2)[–(j – 1)(j – 2)x j-3 + 2α (2j – 1)x j- 1
+( k 2 -4a2 )x j +1+ k4 x j+3
]. (11.26)
The minimisation of the Rayleigh quotient with respect to the coefficients cj gives
the eigenproblem
Ac = eBc (11.27)
where

(11.28)

and

(11.29)

These integrals can be decomposed to give expressions which involve only the
integrals

for m odd

for m even (11.30)

for m = 0.

The normalising constant N 2 has been chosen to cancel some awkard constants in
the integrals (see, for instance, Pierce and Foster 1956, p 68).
Because of the properties of the integrals (11.30) the eigenvalue problem
(11.27) reduces to two smaller ones for the even and the odd functions. If we set a
parity indicator w equal to zero for the even case and one for the odd case,
140 Compact numerical methods for computers
we can substitute
j - 1 = 2 (q -1) + w (11.31 a)
i- 1 = 2 (p-1) + w (11.31b)
where p and q will be the new indices for the matrices A and B running from 1 to
n'= n /2 (assuming n even). Thus the matrix elements are
Ãp q=-(j – 1)(j – 2)Is + 2 a(2j – 1)I s+2 + (k 2– 4a 2 )I s +4 + k4 I s + 6 (11.32)
and
(11.33)
where
s = i + j – 4 =2(p + q – 3+ w)
and j is given by (11.31a). The tilde is used to indicate the re-numeration of A
and B.
The integrals (11.30) are easily computed recursively.
STEP DESCRIPTION
0 Enter s, α. Note s is even.
1 Let v = 1.
2 If s<0, stop. Is is in v. For s<0 this is always multiplied by 0.
3 For k = 1 to s/2.
Let v = v * (2 * k- 1) * 0·25/ α.
End loop on k.
4 End integral. Is is returned in v.
As an example, consider the exactly solvable problem using n' = 2, and α = 0·5
for w = 0 (even parity). Then the eigenproblem has

with solutions
e =1 c = (1, 0)T
and
e=5 c = 2-½(-1, 2)T.
The same oscillator (a = 0·5) with w = 1 and n' = 10 should also have exact
solutions. However, the matrix elements range from 0·5 to 3·2E+17 and the
solutions are almost all poor approximations when found by algorithm 15.
Likewise, while the problem defined by n' = 5, w = 0, a = 2, k2= 0, k4 = 1 is
solved quite easily to give the smallest eigenvalue e1= 1·06051 with eigenvector

c = (0·747087, 1·07358, 0·866449, 0·086206, 0·195257)T

the similar problem with n' = 10 proves to have a B matrix which is computation-
ally singular (step 4 of algorithm 15). Inverse iteration saves the day giving, for
n ' = 5, e = 1·0651 and for n' = 10, e = 1·06027 with eigenvectors having small
residuals. These results were found using an inverse iteration program based on
 The generalised symmetric matrix eigenvalue problem 141
Gauss elimination run on a Data General NOVA in 23-bit binary arithmetic.
The particular basis functions (11.25) are, as it turns out, rather a poor set to
choose since no matter what exponential parameter α is chosen, the matrix B as
given by (11.29) suffers large differences in scale in its elements. To preserve the
symmetry of the problem, a diagonal scaling could be applied, but a better idea is
to use basic functions which are already orthogonal under the inner product
defined by (11.29). These are the Hermite functions (Newing and Cunningham
1967). As the details of the solution are not germane to the discussion, they will
not be given.
BASIC program code to compute the matrix elements for this problem has been given
in Nash (1984a, §18-4, in particular the code on p 242). The reader is warned that
there are numerous misprints in the referenced work, which was published about the
time of the failure of its publisher. However, the BASIC code, reproduced photogra-
phically, is believed to be correct.
 Chapter 12

OPTIMISATION AND NONLINEAR EQUATIONS

12.1. FORMAL PROBLEMS IN UNCONSTRAINED

OPTIMISATION AND NONLINEAR EQUATIONS
The material which follows in the next few chapters deals with finding the minima
of functions or the roots of equations. The functions or equations will in general
be nonlinear in the parameters, that is following Kowalik and Osborne (1968),
the problems they generate will not be solvable by means of linear equations
(though, as we shall see, iterative methods based on linear subproblems are very
important).
A special case of the minimisation problem is the nonlinear least-squares
problem which, because of its practical importance, will be presented first. This
can be stated: given M nonlinear functions of n parameters
f i(b 1 ,b2, . . . ,b n) i = 1, 2, . . . , M (12.1)
minimise the sum of squares

(12.2)

It is convenient to collect the n parameters into a vector b; likewise the functions

can be collected as the vector of M elements f. The nonlinear least-squares
problem commonly, but not exclusively, arises in the fitting of equations to data
by the adjustment of parameters. The data, in the form of K variables (where
K = 0 when there are no data), may be thought of as occupying a matrix Y of
which the j th column yj gives the value of variable j at each of the M data points.
The terms parameters, variables and data points as used here should be noted,
since they lead naturally to the least-squares problem with
f( b , Y) = g(b, yl, y2, . . . , yK -1) – yK (12.3)
in which it is hoped to fit the function(s) g to the variable yK by adjusting the
parameters b. This will reduce the size of the functions f, and hence reduce the
sum of squares S. Since the functions f in equation (12.3) are formed as
differences, they will be termed residuals. Note that the sign of these is the
opposite of that usually chosen. The sum of squares is the same of course. My
preference for the form used here stems from the fact that the partial derivatives
of f with respect to the parameters b are identical to those of g with respect to the
same parameters and the possibility of the sign error in their computation is
avoided.

142
 Optimisation and nonlinear equations 143
By using the shorthand of vector notation, the nonlinear least-squares problem
is written: minimise
S ( b) = f Tf = f T (b, Y)f(b, Y) (12.4)
with respect to the parameters b. Once again, K is the number of variables, M is
the number of data points and n is the number of parameters.
Every nonlinear least-squares problem as defined above is an unconstrained
minimisation problem, though the converse is not true. In later sections methods
will be presented with aim to minimise S(b) where S is any function of the
parameters. Some ways of handling constraints will also be mentioned. Unfortu-
nately, the mathematical programming problem, in which a minimum is sought for
a function subject to many constraints, will only be touched upon briefly since
very little progress has been made to date in developing algorithms with minimal
storage requirements.
There is also a close relationship between the nonlinear least-squares problem
and the problem of finding solutions of systems of nonlinear equations. A system
of nonlinear equations
f (b,Y) = 0 (12.5)
having n = M (number of parameters equal to the number of equations) can be
approached as the nonlinear least-squares problem: minimise
S = f Tf (12.6)
with respect to b. For M greater than n, solutions can be sought in the least-
squares sense; from this viewpoint the problems are then indistinguishable. The
minimum in (12.6) should be found with S = 0 if the system of equations has a
solution. Conversely, the derivatives
j = 1, 2, . . . , n (12.7)
for an unconstrained minimisation problem, and in particular a least-squares
problem, should be zero at the minimum of the function S( b), so that these
problems may be solved by a method for nonlinear equations, though local
maxima and saddle points of the function will also have zero derivatives and are
acceptable solutions of the nonlinear equations. In fact, very little research has
been done on the general minimisation or nonlinear-equation problem where
either all solutions or extrema are required or a global minimum is to be found.
The minimisation problem when n = 1 is of particular interest as a subproblem
in some of the methods to be discussed. Because it has only one parameter it is
usually termed the linear search problem. The comparable nonlinear-equation
problem is usually called root-finding. For the case that f ( b) is a polynomial of
degree (K – 1), that is
(12.8)

the problem has a particularly large literature (see, for instance, Jenkins and
Traub 1975).
144 Compact numerical methods for computers
Example 12.1. Function minimisation-optimal operation of a public lottery
Perry and Soland (1975) discuss the problem of deciding values for the main
variables under the control of the organisers of a public lottery. These are p, the
price per ticket; u, the value of the first prize; w, the total value of all other prizes;
and t, the time interval between draws. If N is the number of tickets sold, the
expected cost of a single draw is
K1 + K2 N
that is, a fixed amount plus some cost per ticket sold. In addition, a fixed cost per
time K3 is assumed. The number of tickets sold is assumed to obey a Cobb-
Douglas-type production function

where F is a scale factor (to avoid confusion the notation has been changed from
that of Perry and Soland). There are a number of assumptions that have not been
stated in this summary, but from the information given it is fairly easy to see that
each draw will generate a revenue
R = Np – (v + w + K2 + K2N + K3t).
Thus the revenue per unit time is
R/t = –S = [(p – K2 )N – (v + w + K1)]/ t – K3.
Therefore, maximum revenue per unit time is found by minimising S( b) where

Example 12.2. Nonlinear least squares

The data of table 12.1 are thought to approximate the logistic growth function
(Oliver 1964)
g(x) = b 1/[1 + b2exp(xb3 )] (12.9)
for each point x=i. Thus the residuals for this problem are
f i = b 1 /[1 + b 2exp(ib3)] – Yi1 . (12.10)
Example 12.3. An illustration of a system of simultaneous nonlinear equations
In the econometric study of the behaviour of a market for a given commodity, the
following relationships are observed:
quantity produced = q = Kpα
where p is the price of the commodity and K and α are constants, and
quantity consumed or demanded = q = Zp- β
 Optimisation and nonlinear equations 145
T ABLE 12.1. Nonlinear least-
squares data of example 12.2.

i Yil

1 5·308
2 7·24
3 9·638
4 12·866
5 17·069
6 23·192
7 31·443
8 38·558
9 50·156
10 62·948
11 75·995
12 91·972

where Z and β are constants. In this simple example, the equations reduce to

or

so that

However, in general, the system will involve more than one commodity and will
not offer a simple analytic solution.
Example 12.4. Root-finding
In the economic analysis of capital projects, a measure of return on investment
that is commonly used is the internal rate of return r. This is the rate of interest
applicable over the life of the project which causes the net present value of the
project at the time of the first investment to be zero. Let yli be the net revenue of
the project, that is, revenue or income minus loss or investment, in the ith time
period. This has a present value at the first time period of
y l i /(1 + 0·01r)i - 1

where r is the interest rate in per cent per period. Thus the total present value at
the beginning of the first time period is

where K is the number of time periods in the life of the project. By setting
b = 1/(1 + 0·01r)
this problem is identified as a polynomial root-finding problem (12.8).
146 Compact numerical methods for computers
Example 12.5. Minimum of a function of one variable
Suppose we wish to buy some relatively expensive item, say a car, a house or a
new computer. The present era being afflicted by inflation at some rate r, we will
pay a price
P(1 + r) t
at some time t after the present. We can save at s dollars (pounds) per unit time,
and when we buy we can borrow money at an overall cost of (F – 1) dollars per
dollar borrowed, that is, we must pay back F dollars for every dollar borrowed. F
can be evaluated given the interest rate R and number of periods N of a loan as
N
F = NR (1 + R ) /[(1 + R ) N – 1].
Then, to minimise the total cost of our purchase, we must minimise
S(t) = ts + [P(1 + r)t – ts]F
= ts(1 – F) + FP(1 + r)t.
This has an analytic solution
t = 1n{(F – 1)s/[FP ln(1 + r)]}/ln(1 + r).
However, it is easy to construct examples for which analytic solutions are harder
to obtain, for instance by changing inflation rate r with time.

12.2. DIFFICULTIES ENCOUNTERED IN THE SOLUTION OF

OPTIMISATION AND NONLINEAR-EQUATION PROBLEMS
It is usually relatively easy to state an optimisation or nonlinear-equation prob-
lem. It may even be straightforward, if tedious, to find one solution. However, to
find the solution of interest may be very nearly impossible.
In unconstrained minimisation problems the principal difficulty arises due to
local minima. If the global minimum is sought, these local minima will tend to
attract algorithms to themselves much as sand bunkers attract golf balls on the
course. That is to say, there may be no reason why a particular local minimum will
be found; equally there is no reason why it will not. The nonlinear-equation
problem which arises by setting the derivatives of the function to zero will have
solutions at each of these local minima. Local maxima and saddle points will also
cause these equations to be satisfied.
Unfortunately, very little research has been done on how to get the desired
solution. One of the very few studies of this problem is that of Brown and
Gearhart (1971) who discuss deflation techniques to calculate several solutions of
simultaneous nonlinear equations. These methods seek to change the equations
being solved so that solutions already found are not solutions of the modified
equations. The interested reader will also find an excellent discussion of the
difficulties attendant on solving nonlinear equations and minimisation problems in
Acton (1970, chaps 2 and 14). The traditional advice given to users wishing to
avoid unwanted solutions is always to provide starting values for the parameters
which are close to the expected answer. As Brown and Gearhart (1971) have
 Optimisation and nonlinear equations 147
pointed out, however, starting points can be close to the desired solution without
guaranteeing convergence to that solution. They found that certain problems in
combination with certain methods have what they termed magnetic zeros to which
the method in use converged almost regardless of the starting parameters emp-
loyed. However, I did not discover this ‘magnetism’ when attempting to solve the
cubic-parabola problem of Brown and Gearhart using a version of algorithm 23.
In cases where one root appears to be magnetic, the only course of action once
several deflation methods have been tried is to reformulate the problem so the
desired solution dominates. This may be asking the impossible!
Another approach to ‘global’ minimisation is to use a pseudo-random-number
generator to generate points in the domain of the function (see Bremmerman
(1970) for discussion of such a procedure including a FORTRAN program). Such
methods are primarily heuristic and are designed to sample the surface defined by
the function. They are probably more efficient than an n-dimensional grid search,
especially if used to generate starting points for more sophisticated minimisation
algorithms. However, they cannot be presumed to be reliable, and there is a lack
of elegance in the need for the shot-gun quality of the pseudo-random-number
generator. It is my opinion that wherever possible the properties of the function
should be examined to gain insight into the nature of a global minimum, and
whatever information is available about the problem should be used to increase
the chance that the desired solution is found. Good starting values can greatly
reduce the cost of finding a solution and greatly enhance the likelihood that the
desired solution will be found.
 Chapter 13

ONE-DIMENSIONAL PROBLEMS

13.1. INTRODUCTION
One-dimensional problems are important less in their own right than as a part of
larger problems. ‘Minimisation’ along a line is a part of both the conjugate
gradients and variable metric methods for solution of general function minimisa-
tion problems, though in this book the search for a minimum will only proceed
until a satisfactory new point has been found. Alternatively a linear search is
useful when only one parameter is varied in a complicated function, for instance
when trying to discover the behaviour of some model of a system to changes in
one of the controls. Roots of functions of one variable are less commonly needed
as a part of larger algorithms. They arise in attempts to minimise functions by
setting derivatives to zero. This means maxima and saddle points are also found,
so I do not recommend this approach in normal circumstances. Roots of polyno-
mials are another problem which I normally avoid, as some clients have a nasty
habit of trying to solve eigenproblems by means of the characteristic equation.
The polynomial root-finding problem is very often inherently unstable in that very
small changes in the polynomial coefficients give rise to large changes in the roots.
Furthermore, this situation is easily worsened by ill chosen solution methods. The
only genuine polynomial root-finding problem I have encountered in practice is
the internal rate of return (example 12.4). However, accountants and economists
have very good ideas about where they would like the root to be found, so I have
not tried to develop general methods for finding all the roots of a polynomial, for
instance by methods such as those discussed by Jenkins and Traub (1975). Some
experiments I have performed with S G Nash (unpublished) on the use of matrix
eigenvalue algorithms applied to the companion matrices of polynomials were
not very encouraging as to accuracy or speed, even though we had expected such
methods to be slow.

13.2. THE LINEAR SEARCH PROBLEM

The linear search problem can be stated:
minimise S(b) with respect to b. (13.1)
However, it is not usual to leave the domain of b unrestricted. In all cases
considered here, b is real and will often be confined to some interval [u, v ].
If S(b) is differentiable, this problem can be approached by applying a root-
finding algorithm to
S'(b) = dS(b)/ db. (13.2)
148
 One-dimensional problems 149
Since local maxima also zero the derivative of the function S(b), such solutions
will have to be checked either by ensuring the second derivative S”(b) is positive
or equivalently by examining the values of the function at points near the
supposed minimum.
When the derivative of S is not available or is expensive to compute, a method
for minimisation along a line is needed which depends only on function values.
Obviously, any method which evaluates the function at a finite number of points is
not guaranteed to detect deep, narrow wells in the function. Therefore, some
assumption must be made about the function on the interval [u,v ]. Here it will be
assumed that the function S(b) is unimodal in [u, v], that is, that there is only one
stationary value (either a maximum or a minimum) in the interval. In the case
where the stationary value is a maximum, the minimum of the function will be
either at u or at v.
Given that S(b) is unimodal in [u, v], a grid or equal-interval search could be
used to decrease the size of the interval. For instance, the function values could be
computed for each of the points
b j = u+ jh j = 0, 1, 2, . . . , n (13.3)
where
h = (v - u)/n. (13.4)
If the smallest of these values is S(bk), then the minimum lies in the interval
[bk-l ,bk+1]. Equation (13.3) can be used to compute the endpoints of this
interval. If S(b0) or S(bn) is the smallest value, then the interval is [u , b 1] or
[bn- 1, u], though for simplicity this could be left out of a program. The search can
now be repeated, noting, of course, that the function values at the endpoints of
the interval have already been computed.

Algorithm 16. Grid search along a line

procedure gridsrch( var 1bound, ubound : real; {the lower and
upper bounds to the interval to be tested}
nint : integer; {the number of grid intervals}
var finin: real; {the lowest function value found}
var minarg: integer; {the grid point in the set
0,1,...,nint at which the minimum function value
was found}
var changarg: integer {the grid point in the set
1,2,...,nint which is nearest the upper bound
ubound such that there has been a sign change
in the function values f(lbound+(changarg-1)*h)
and f(lbound+changarg*h) where h is the step
== (ubound - lbound)/nint} );
{alg16.pas == one-dimensional grid search over function values
This version halts execution if the function is not computable at all
the grid points. Note that it is not equivalent to the version in the
first edition of Compact Numerical Methods.
Copyright 1988 J.C.Nash
}
150 Compact numerical methods for computers
Algorithm 16. Grid search along a line (cont.)
var
j : integer;
h, p, t : real;
notcomp : boolean;
begin
writeln(‘alg16.pas-- one-dimensional grid search’);
{STEP 0 via the procedure call}
writeln(‘In gridsrch 1bound=‘,lbound,’ubound=‘,ubound);
notcomp:=false; {function must be called with notcomp false or
root will be displayed -- STEP 1}
t:=fnld(lbound, notcomp); {compute function at lower bound and set
pointer k to lowest function value found so far i.e. the 0’th}
writeln(’lbf(‘,lbound,‘)=‘,t);
if notcomp then halt;
fmin:=t; {to save the function value}
minarg:=0; {so far this is the lowest value found}
changarg:=0; {as a safety setting of this value}
h:=(ubound-lbound)/nint;
for j:=l to nint do {STEP 2}
{Note: we increase the number of steps so that the upper bound ubound is
now a function argument. Warning: because the argument is now
calculated, we may get a value slightly different from ubound in
forming (lbound+nint*h). }
begin
p:=fn1d(lbound+j*h, notcomp); {STEP 3}
write(’f(‘,lbound+j*h,‘)=‘,p);
if notcomp then halt;
if p<fmin then {STEP 4}
begin {STEP 5}
fmin:=p; minarg:=j;
end; {if p<fmin}
if p*t<=0 then
begin
writeln(‘ *** sign change ***‘);
changarg:=j; {to save change point argument}
end
else
begin
writeln; {no action since sign change}
end;
t:=p; {to save latest function value} {STEP 6}
end; {loop on j}
writeln( ‘Minimum so far is f( ‘,lbound+minarg*h,‘)=‘,fmin);
if changarg>0 then
begin
writehr(‘Sign change observed last in interval ‘);
writeln(‘[‘,lbound+(changarg-l)*h,‘,‘,lbound+changarg*h,‘]‘);
end
else
writeln(‘Apparently no sign change in [ ‘,lbound,‘,‘,ubound,‘]‘);
end; {alg16.pas == gridsrch}
 One-dimensional problems 151
A grid or equal-interval search is not a particularly efficient method for finding
a minimum. However, it is very simple to program and provides a set of points for
plotting the function along the line. Even a crude plot, such as that produced
using a line printer or teletypewriter, can be used to gain a visual appreciation of
the function studied. It is in this fashion that a grid search can be used most
effectively, not to find the minimum of a function but to carry out a preliminary
investigation of it. Furthermore, if the grid search is used in this way, there is no
necessity that the function be unimodal.
Consider now the case where instead of the interval [u, v], only a starting
position u and a step h are given. If S(u + h) < S(u), the step will be termed a
success, otherwise it will be called a failure. This is the basis of Rosenbrock’s
(1960) algorithm for minimising a function of several variables. Here, however,
the goal will be to find points at which the function value is reduced. A procedure
which does this can be repeated until a minimum is found.
Suppose S(u + h) < S(u), then an obvious tactic is to replace u by (u + h) and
try again, perhaps increasing the step somewhat. If, however, S(u + h) > S(u),
then either the step is too large or it is in the wrong direction. In this case a
possibility is to reduce the size of h and change its sign. (If only the size is
incorrect, two operations of this sort will find a lower function value.)
The above paragraph defines the success-failure algorithm except for the
factors to be used to increase or decrease the size of h . Notice that so far neither
the grid search nor the success-failure algorithm take into account the function
values apart from the fact that one function value is larger than another. How
much larger it is, which indicates how rapidly the function is changing with respect
to h, is not considered. Using the function values can, however, lead to more
efficient minimisation procedures. The idea is to use the function values and their
associated points (as well as the derivatives of the function at these points if
available) to generate some simple function, call it I(b), which interpolates the
function S(b) between the points at which S has been computed. The most
popular choices for I(b) are polynomials, in particular of degree 2 (parabolic
approximation) or degree 3 (cubic approximation). Consider the case where S( b)
is known at three points b 0, b1 and b 2. Then using a parabola to interpolate the
function requires
for j=0,1,2 (13.5)
which provides three linear equations for the three unknowns A, B and C. Once
these are found, it is simple to set the derivative of the interpolant to zero
dI( b) / db = 2Cb + B = 0 (13.6)
to find the value of b which minimises the interpolating polynomial I(b). This
presumes that the parabola has a minimum at the stationary point, and upon this
presumption hang many ifs, ands and buts, and no doubt miles of computer listing
of useless results. Indeed, the largest part of many procedures for minimising a
function along a line by minimising an interpolant I(b) is concerned with ensuring
that the interpolant has the proper shape to guarantee a minimum. Furthermore
I(b) cannot be used to extrapolate very far from the region in which it has beer
152 Compact numerical methods for computers
generated without risking, at the very least, unnecessary function evaluations
which, after all, one is trying to avoid by using more of the information about the
function S(b) than the rather conservative direct search methods above.
At this juncture we can consider combining the success-failure algorithm with
inverse interpolation. One choice, made in algorithm 22, is to take the initial
point in the success-failure procedure as b 0 Then ‘successes’ lower the function
value. Ultimately, however, a ‘failure’ will follow a ‘success unless u= b 0 is
minimal, even if the procedure begins with a string of ‘failures’. Call the position
at the last ‘failure’ b2, and the position at the ‘success’ which preceded it b1. (Note
that b1 has to be the lowest point found so far.) Then S(b1) is less than either
S(b0) or S(b 2) and the three points define a V-shape which ensures that the
interpolating parabola (13.5) will not be used to extrapolate.
Alternatively, as in algorithm 17 below, any of the following combinations of
events lead to a V-shaped triple of points with b1 the lowest of the three:
(i) initial point, success, failure (b 0, b 1, b2 )
(ii) success, success, failure (b0, b 1, b 2 )
(iii) initial point, failure, failure (b 1, b 0, b2).
Consider then the three points defined by b 0, b 1, b2 where b, occupies the middle
position and where, using the notation

S j =S(b j) (13.7)
for brevity,
S1 <S0 (13.8)
and
S 1 <S 2 . (13.9)
Excluding the exceptional cases that the function is flat or otherwise perverse, so
that at least one of the conditions (13.8) or (13.9) is an inequality, the interpola-
ting parabola will have its minimum between b 0 and b 2. Note now that we can
measure all distances from b1, so that equations (13.5) can be rewritten

(13.10)

where
xj = bj - b1 for j = 0, 1, 2. (13.11)
Equations (13.10) can then be solved by elimination to give

(13.12)
and
(13.13)
 One-dimensional problems 153
(Note that the denominators differ only in their signs.) Hence the minimum of the
parabola is found at

(13.14)

The success-failure algorithm always leaves the step length equal to x2. The
length x0 can be recovered if the steps from some initial point to the previous two
evaluation points are saved. One of these points will be b 1; the other is taken as
b0. The expression on the right-hand side of equation (13.14) can be evaluated in
a number of ways. In the algorithm below, both numerator and denominator have
been multiplied by -1.
To find the minimum of a function of one parameter, several cycles of
success-failure and parabolic inverse interpolation are usually needed. Note that
algorithm 17 recognises that some functions are not computable at certain points
b. (This feature has been left out of the program FMIN given by Forsythe et al
(1977), and caused some failures of that program to minimise fairly simple
functions in tests run by B Henderson and the author, though this comment
reflects differences in design philosophy rather than weaknesses in FMIN.) Al-
gorithm 17 continues to try to reduce the value of the computed function until
(b+h) is not different from b in the machine arithmetic. This avoids the
requirement for machine-dependent tolerances, but may cause the algorithm to
execute indefinitely in environments where arithmetic is performed in extended-
precision accumulators if a storage of (b+h) is not forced to shorten the number
of digits carried.
In tests which I have run with B Henderson, algorithm 17 has always been
more efficient in terms of both time and number of function evaluations than a
linear search procedure based on that in algorithm 22. The reasons for retaining
the simpler approach in algorithm 22 were as follows.

(i) A true minimisation along the line requires repeated cycles of success-
failure/inverse interpolation. In algorithm 22 only one such cycle is used as part of
a larger conjugate gradients minimisation of a function of several parameters.
Therefore, it is important that the inverse interpolation not be performed until at
least some progress has been made in reducing the function value, and the
procedure used insists that at least one ‘success’ be observed before interpolation
is attempted.
(ii) While one-dimensional trials and preliminary tests of algorithm 17-like cycles
in conjugate gradients minimisation of a function of several parameters showed
some efficiency gains were possible with this method, it was not possible to carry
out the extensive set of comparisons presented in chapter 18 for the function
minimisation algorithms due to the demise of the Data General NOVA; the
replacement ECLIPSE uses a different arithmetic and operating system. In view
of the reasonable performance of algorithm 22, I decided to keep it in the
collection of algorithms. On the basis of our experiences with the problem of
minimising a function of one parameter, however, algorithm 17 has been chosen
for linear search problems. A FORTRAN version of this algorithm performed
154 Compact numerical methods-for computers
competitively with the program FMIN due to Brent as given in Forsythe et al (1977)
when several tests were timed on an IBM 370/168.

The choice of the step adjustment factors Al and A2 to enlarge the step length
or to reduce it and change its sign can be important in that poor choices will
obviously cause the success-failure process to be inefficient. Systematic optimisa-
tion of these two parameters over the class of one-dimensional functions which
may have to be minimised is not feasible, and one is left with the rather
unsatisfactory situation of having to make a judgement from experience. Dixon
(1972) mentions the choices (2,-0·25) and (3,-0·5). In the present application,
however, where the success-failure steps are followed by inverse interpolation, I
have found the set (1·5,-0·25) to be slightly more efficient, though this may
merely reflect problems I have been required to solve.

Algorithm 17. Minimisation of a function of one variable

procedure min1d(var bb : real; {initial value of argument of function
to be minimised, and resulting minimum position}
var st: real; {initial and final step-length}
var ifn : integer; {function evaluation counter}
var fnminval : real {minimum function value on return});
{alg17.pas ==
One-dimensional minimisation of a function using success-failure
search and parabolic inverse interpolation
Copyright 1988 J.C.Nash
}
{No check is made that abs(st)>0.0. Algorithm will still converge.}
var
a1, a2, fii, s0, s1, s2, tt0, tt1, tt2, x0, x1, x2, xii : real;
notcomp, tripleok: boolean;
begin
writeln(‘alg17.pas -- One dimensional function minimisation’);
{STEP 0 -- partly in procedure call}
ifn := 0; {to initialize function evaluation count}
a1 := 1.5; {to set the growth parameter of the success-failure search}
a2 := -0.25; {to set the shrink parameter of the success-failure search}
x1 := bb; {to start, we must have a current ‘best’ argument}
notcomp := false; {is set TRUE when function cannot be computed. We set it
here otherwise minimum or root of fn1d may be displayed}
s0 := fn1d(x1,notcomp); ifn := ifn+l; {Compute the function at xl.}
if notcomp then
begin
writeln(‘***FAILURE *** Function cannot be computed at initial point’);
halt;
end;
repeat {Main minimisation loop}
x0 := xl; {to save value of argument}
bb := x0;
x1 := x0+st; {to set second value of argument}
s1 := fn1d(x1,notcomp); if notcomp then s1 := big; ifn := ifn+1;
{Note mechanism for handling non-computability of the function.}
tripleok := false; {As yet, we do not have a triple of points in a V.}
 One-dimensional problems 155
Algorithm 17. Minimisation of a function of one variable (cont.)
if s1<s0 then
begin {Here we can proceed to try to find s2 now in same direction.}
repeat {success-failure search loop}
st := st*a1; {increase the stepsize after a success}
x2 := x1+st; {get next point in the series}
s2 := fn1d(x2,notcomp); if notcomp then s2 := big; ifn := ifn+1;
if s2<s1 then
begin {another success}
s0 := s1; s1 := s2; {In order to continue search,}
x0 := x1; x1 := x2; {we copy over the points.}
write(‘Success1‘);
end
else {‘failure’ after ‘success’ ==> V-shaped triple of points}
begin
tripleok := true; (to record existence of the triple}
write(‘Failure1‘);
end;
until tripleok, (End of the success-failure search for}
end {s1<s0 on first pair of evaluations}
else
begin {s1>=s0 on first pair of evaluations in this major cycle, so we
must look for a third point in the reverse search direction.}
st := a2*st; {to reverse direction of search and reduce the step size}
tt2 := s0; s0 := s1; s1 := tt2; {to swap function values}
tt2 := x0; x0 := x1; x1 := tt2; {to swap arguments}
repeat
x2 := x1+st; {get the potential third point}
s2 := fn1d(x2,notcomp); if notcomp then s2 := big; ifn := ifn+1;
if s2<s1 then
begin {success in reducing function -- keep going}
s0 := s1; s1 := s2, x0 := x1; x1 := x2; {reorder points}
st := st*a1; {increase the stepsize maintaining direction}
write(‘Success2‘);
end
else
begin {two failures in a row ensures a triple in a V}
tripleok := true; write(‘Failure2’);
end;
until tripleok; {End of success-failure search}
end, {if s1<s0 for first pair of test points}
{Now have a V of points (x0,s0), (x1,s1), (x2,s2).}
writeln; writeln(‘Triple (‘,x0,‘,‘,s0,*)‘);
writeln(‘(‘,x1,‘,‘,s1,‘)‘); writeln(’(‘,x2,‘,‘,s2,‘)‘);
tt0 := x0-x1; {to get deviation from best point found. Note that st
holds value of x2-x1.}
tt1 := (s0-s1)*st; tt2 := (s2-s1)*tt0; {temporary accumulators}
if tt1<>tt2 then {avoid zero divide in parabolic inverse interpolation}
begin
st := 0.5*(tt2*tt0-tt1*st)/(tt2-ttl1; {calculate the step}
Xii := x1+st;
writeln(‘Paramin step and argument :‘,st,’ ‘,xii);
if (reltest+xii)<>(reltest+x1) then
156 Compact numerical methods for computers
Algorithm 17. Minimisation of a function of one variable (cont.)
begin {evaluate function if argument has been changed}
fii := fn1d(xii,notcomp); ifn := ifn+1;
if notcomp then fii := big;
if fii<s1 then
begin
s1 := fii; x1 := xii; {save new & better function, argument}
writeln(‘New min f(‘,x1,‘)=‘,s1);
end;
end; {evaluate function for parabolic inverse interpolation}
end; {if not zerodivide situation}
writeln(ifn,’ evalnsf(‘,x1,‘)=‘,s1);
s0 := s1; {to save function value in case of new iteration}
until (bb=x1); {Iterate until minimum does not change. We could
use reltest in this termination condition,}
writeln(‘Apparent minimum is f(‘,bb,‘)=‘,s1);
writeln(‘after ‘jfn,’ function evaluations’);
fnminval := s1; {store value for return to calling program}
end; {alg17.pas == min1d}
The driver program DR1617.PAS on the software diskette allows grid search to be used to
localise a minimum, with its precise locution found using the one-dimensional minimiser above.

Example 13.1. Grid and linear search

The expenditure minimisation example 12.5 provides a problem on which to test
algorithms 16 and 17. Recall that
S (t )=t s(l-F)+FP(l+r) t
where t is the time until purchase (in months), P is the purchase price of the item
we propose to buy (in $), F is the payback ratio on the loan we will have to
obtain, s is the amount we can save each month, and r is the inflation rate per
month until the purchase date.
Typical figures might be P = $10000, F = 2·25 (try 1·5% per month for 5
years), s = $200 per month, and r = 0·00949 (equivalent to 12% per annum). Thus
the function to be minimised is
S(t)=-250t+22500(1·00949)t
which has the analytic solution (see example 12·5) t* = 17·1973522154 as com-
puted on a Tektronix 4051.

NOVA ECLIPSE

F(0) = 22500 F(0) = 22500

F(10) = 22228·7 F(10) = 22228·5
F (20) = 22178·1 F (20) = 22177·7
F (30) = 22370·2 F (30) = 22369·3
F(40) = 22829 F (40) = 22827·8
F (50) = 23580·8 F (50) = 23579·2

For both sets, the endpoints are u=0, v =50 and number of points
is n = 5.
 One-dimensional problems 157
Simple grid search was applied to this function on Data General NOVA and
ECLIPSE computers operating in 23-bit binary and six-digit hexadecimal arithmetic,
respectively. The table at the bottom of the previous page gives the results of this
exercise. Note the difference in the computed function values!
An extended grid search (on the ECLIPSE) uses 26 function evaluations to
localise the minimum to within a tolerance of 0·1.

NEW
*ENTER#SGRID#
*RUN
SGRID NOV 23 77
3 5 l978 16 44 31
ENTER SEARCH INTERVAL ENDPOINTS
AND TOLERANCE OF ANSWER’S PRECISION
? 10 ? 30 ? 1
ENTER THE NUMBER OF GRID DIVISIONS
F( 14 )= 22180.5
F( 18 )= 22169.2
F( 22 )=: 22195.9
F( 76 )= 22262.1
THE MINIMUM LIES IN THE INTERVAL. [ 14 , 22 ]
F( 15.6 )= 22171.6
F( 17.2 )= 22168.6
F( 18.8 )= 22171.6
F( 20.4 )=: 22180.7
THE MINIMUM LIES IN THE INTERVAL [ 15.6 , 18.8 ]
F( 16.24 )=: 22169.7
F( 16.88 )= 22168.7
F( 17.52 )= 22168.7
F( 18.16 )= 22169.7
THE MINIMUM LIES IN THE INTERVAL [ 16.24 , 17.52 ]
F( 16.496 )= 22169.2
F( 36.752 )= 22168.8
F( 17.008 ):= 22168.7
F( 17.264 )= 22168.6
THE MINIMUM LIES IN THE INTERVAL [ 17.008 , 17.52 ]
18 FUNCTION EVALUATIONS
NEW TOLERANCE ? .1
F( 17.1104 )= 22168.6
F( 17.2128 )= 22168.6
F( 17.3152 )= 22168.6
F( 17.4176 )= 22168.6
THE MINIMUM LIES IN THE INTERVAL [ 17.1104 , 17.3152 ]
F( 17.1513 )= 22168.6
F( l7.1923 )= 22168.6
F( 17.2332 )= 22168.6
F( 17.2742 )= 22168.6
THE: MINIMUM LIES IN THE INTERVAL [ 17.1923 , 17.2742 ]
26 FUNCTION EVALUATIONS
NEW TOLERANCE ? -1
STOP AT 0420
*

Algorithm 17 requires a starting point and a step length. The ECLIPSE gives
*
*RUN
NEWMIN JULY 7 77
STARTING VALUE= ? 10 STEP ? 5
158 Compact numerical methods for computers
F( 10 )= 22228.5
F( 15 )= 22174.2
SUCCESS
F( 22.5)= 22202.2
PARAMIN STEP= 2.15087
F( 17.1509 )= 22168.6
NEW K4=-1.78772
F( 15.3631 )= 22172.6
FAILURE
F( 17.5978 )= 22168.8
PARAMIN STEP= 7.44882E-02
F( 17.2253 )= 22168.6
NEW K4=-.018622
F( 17.2067 )= 22168.6
SUCCESS
F( 17.1788 )= 22168.6
PARAMIN STEP=-4.65551E-03
F( 17.2021 )= 22168.6
PARAMIN FAILS
NEW K4= 4.65551E-03
F( 172114 )= 22168.6
FAILURE
F( 17.2055 )= 22168.6
PARAMIN FAILS
NEW K4= 0
MIN AT 17.2067 = 22168.6
12 FN EVALS
STOP AT 0060
*

The effect of step length choice is possibly important. Therefore, consider the
following applications of algorithm 17 using a starting value of t = 10.

Step length Minimum at Function evaluations

1 17·2264 13
5 17·2067 12
10 17·2314 10
20 17·1774 11

The differences in the minima are due to the flatness of this particular function,
which may cause difficulties in deciding when the minimum has been located. By
way of comparison, a linear search based on the success-failure/inverse interpola-
tion sequence in algorithm 22 found the following minima starting from t = 10.

Step length Minimum at Function evaluations

1 17·2063 23
5 17·2207 23
10 17·2388 21
20 17·2531 24
 One-dimensional problems 159
A cubic inverse interpolation algorithm requiring both the function and deriva-
tive to be computed, but which employs a convergence test based solely on the
change in the parameter, used considerably more effort to locate a minimum from
t = 10.

Function and derivative

Step length Minimum at evaluations

1 17·2083 38+38
5 17·2082 23+23
10 17·2082 36+36
20 17·2081 38+38

Most of the work in this algorithm is done near the minimum, since the region of
the minimum is located very quickly.
If we can be confident of the accuracy of the derivative calculation, then a
root-finder is a very effective way to locate a minimum of this function. However,
we should check that the point found is not a maximum or saddle. Algorithm 18
gives

*
*RUN200
ROOTFINDER
U= ? 10 V= ? 30
BISECTION EVERY ? 5
TOLERANCE ? 0
F( 10 )=-16.4537 F( 30 )= 32.0994
FP ITN 1 U= 10 V= 30 F( 16.7776 )=-1.01735
FP ITN 2 U= 16.7776 V= 30 F( 17.1838 )=-0.582123
FP ITN 3 U= 17.1838 V= 30 F( 17.207 )=-.00361633
FP ITN 4 U= 17.2307 V= 30 F( 117.2084 )=-2.28882E-04
FP ITN 5 U= 17.2084 V= 30 F( 17.2085 )=-3.05176E-05
BI ITN 6 U= 17.2085 V= 30 F( 23.6042 )= 15.5647
FP CONVERGED
ROOT: F( 17.2085 )=-3.05176E-05
STOP AT 0340
*

Unless otherwise stated all of the above results were obtained using a Data
General ECLIPSE operating in six hexadecimal digit arithmetic.
It may appear that this treatment is biased against using derivative information.
For instance, the cubic inverse interpolation uses a convergence test which does
not take it into account at all. The reason for this is that in a single-precision
environment (with a short word length) it is difficult to evaluate the projection of
a gradient along a line since inner-product calculations cannot be made in
extended precision. However, if the linear search is part of a larger algorithm to
minimise a function for several parameters, derivative information must usually
be computed in this way. The function values may still be well determined, but
160 Compact numerical methods for computers
inaccuracy in the derivative has, in my experience, appeared to upset the
performance of either the inverse interpolation or the convergence test.

13.3. REAL, ROOTS OF FUNCTIONS OF ONE VARIABLE

The linear search problem may, as mentioned, be approached by finding the roots
of the derivative of the function to be minimised. The problem of finding one or
more values b for which f(b) is zero arises directly in a variety of disciplines.
Formally the problem may be stated:
find the (real) value or values b such that f(b) = 0 .
However, in practice there is almost always more information available about
the roots other than that they are real. For instance, the roots may be restricted to
an interval [u, v] and the number of roots in this interval may be known. In such
cases, a grid search may be used to reduce the length of the interval in which the
roots are to be sought. Choosing some integer n to define a step
h = (v - u) / (n + 1) (13.15)
gives a grid upon which function values
f (u + jh) j = 0, 1, 2, . . . ,(n + 1) (13.16)
can be computed. If
f (u + jh) *f(u +(j + 1)h ) < 0 (13.17)
then the interval [u + jh, u +(j +1)h] contains at least one root and the search can
be repeated on this smaller interval if necessary. Roots which occur with
f(b) = 0 f'(b) = 0 (13.18)
simultaneously are more difficult to detect, since the function may not cross the b
axis and a sign change will not be observed. Grid searches are notoriously
expensive in computer time if used indiscriminately. As in the previous section,
they are a useful tool for discovering some of the properties of a function by
‘taking a look’, particularly in conjunction with some plotting device. As such, the
grid parameter, n, should not be large; n < 10 is probably a reasonable bound.
Unfortunately, it is necessary to caution that if the inequality (13.17) is not
satisfied, there may still be an even number of roots in [u + jh,u +(j + 1)h].
Suppose now that a single root is sought in the interval [ u, v] which has been
specified so that
f(u) * f(u) < 0. (13.19)
Thus the function has at least one root in the interval if the function is continuous.
One possible way to find the root is to bisect the interval, evaluating the function
at
b = (u + v)/2. (13.20)
If
f (u) * f(b) < 0 (13.21)
 One-dimensional problems 161
then the root lies in [u,b]; otherwise in [b, v]. This bisection can be repeated as
many times as desired. After t bisections the interval length will be
2-t(u – v) (13.22)
so that the root can always be located by this method in a fixed number of steps.
Since the function values are only examined for their signs, however, an unneces-
sarily large number of function evaluations may be required. By reversing the
process of interpolation-that is, estimating function values between tabulated
values by means of an interpolating function fitted to the tabular points-one may
expect to find the root with fewer evaluations of the function. Many interpolants
exist, but the simplest, a straight line, is perhaps the easiest and most reliable to
use. This inverse linear interpolation seeks the zero of the line
y - f(u) = [f (v)- f(u) ] (b - u) / (v - u) (13.23)
which by substitution of y = 0 gives
b = [uf(v ) - uf(u)]/[f(v ) - f(u) ] . (13.24)
Once f(b) has been evaluated, the interval can be reduced by testing for condition
(13.21) as in the bisection process.
All the above discussion is very much a matter of common sense. However, in
computer arithmetic the formulae may not give the expected results. For instance,
consider the function depicted in figure 13.1(a). Suppose that the magnitude of f(v)
is very much greater than that of f(u). Then formula (13.24) will return a value b
very close to u. In fact, to the precision used, it may happen that b and u are
identical and an iteration based on (13.24) may never converge. For this reason it
is suggested that this procedure, known as the method of False Position, be
combined with bisection to ensure convergence. In other words, after every few
iterations using the False Position formula (13.24), a step is made using the
bisection formula (13.20). In all of this discussion the practical problems of
evaluating the function correctly have been discretely ignored. The algorithms
will, of course, only work correctly if the function is accurately computed. Acton
(1970, chap 1) discusses some of the difficulties involved in computing functions.
A final possibility which can be troublesome in practice is that either of the
formulae (13.20) or (13.24) may result in a value for b outside the interval [u, v]
when applied in finite-precision arithmetic, a clearly impossible situation when the
calculations are exact. This has already been discussed in §1.2 (p 6). Appro-
priate tests must be included to detect this, which can only occur when u and v are
close to each other, that is, when the iteration is nearing convergence. The author
has had several unfortunate experiences with algorithms which, lacking the
appropriate tests, continued to iterate for hundreds of steps.
Some readers may wonder where the famous Newton’s algorithm has disap-
peared in this discussion. In a manner similar to False Position, Newton’s method
seeks a root at the zero of the line
y - f(u) = f´(u)(b - u) (13.25)
where the point (u, f(u)) has been used with f'(u), the derivative at that point, to
162 Compact numerical methods for computers
generate the straight line. Thus
b = u-f ( u) /f '(u ) (13.26)
which gives the zero of the line, is suggested as the next point approximating the
root of f and defines an iteration if b replaces u. The iteration converges very
rapidly except in a variety of delightful cases which have occupied many authors
(see, for instance, Acton 1970, chap 2, Henrici 1964, chap 4) and countless
careless programmers for many hours. The difficulty occurs principally when f´(u)
becomes small. The bisection/False Position combination requires no derivatives
and is thoroughly reliable if carefully implemented. The only situation which may
upset it is that in which there is a discontinuity in the function in the interval
[u, v], when the algorithm may converge to the discontinuity if f( b- )f (b +) < 0,
where b - and b + refer to values of b as approached from below and above.
It should be noted that the False Position formula (13.24) is an approximation
to Newton’s formula (13.26) by approximating
f ' (u) = [f (v) - f (u) / (v - u) . (13.27)
The root-finding algorithm based on (13.24) with any two points u, v instead of a
pair which straddle at least one root is called the secant algorithm.

Algorithm 18. Root-finding by bisection and False Position

procedure root1d(var 1bound, ubound: real; {range in which
root is to be found -- refined by procedure}
var ifn: integer; {to count function evaluations}
tol : real; {the width of the final interval
[lbound, ubound] within which a root is to be
located. Zero is an acceptable value.}
var noroot: boolean {to indicate that interval
on entry may not contain a root since both
function values have the same sign});
{alg18.pas == a root of a function of one variable
Copyright 1988 J.C.Nash
}
var
nbis: integer;
b, fb, flow, fup : real;
notcomp: boolean;
begin
writeln(‘alg18.pas -- root of a function of one variable’);
{STEP 0 -- partly in the procedure call}
notcomp := false; {to set flag or else the ‘known’ root will be displayed
by the function routine}
ifn := 2; {to initialize the function evaluation count}
nbis := 5; {ensure a bisection every 5 function evaluations}
fup := fn1d(ubound,notcomp);
if notcomp then halt;
flow := fn1d(lbound,notcomp);
if notcomp then halt; {safety check}
writeln(‘f(‘,lbound:8:5,‘)=‘,flow,’f(‘,ubound:8:5,‘)=‘,fup);
 One-dimensional problems 163
Algorithm 18. Root-finding by bisection and False Position (cont.)
if fup*flow>0 then noroot := true else noroot := false; {STEP 1}
while (not noroot) and ((ubound-lbound)>tol) do
begin {main body of procedure to find root. Note that the test on
noroot only occurs once.}
{STEP 9b -- now placed here in Pascal version}
if (nbis*((ifn - 2) div nbis) = (ifn - 2)) then
begin {STEP 10 -- order changed}
write(‘Bisect‘);
b := lbound + 0.5*(ubound-lbound) {bisection of interval}
end
else
begin {STEP 2}
write(‘FalseP‘);
b := (lbound*fup-ubound*flow)/(fupflow);{to compute false position b}
end;
{STEP 3 -- begin convergence tests}
if b<=lbound then
begin
b := lbound; {to bring argument within interval again}
ubound := lbound; {to force convergence, since the function
argument b cannot be outside the interval [lbound, ubound]
in exact arithmetic by either false position or bisection}
end;
if b>=ubound then {STEP 4}
begin
b := ubound; lbound := ubound {as in STEP 3}
end;
ifn := ifn+1; {to count function evaluations} {STEP 5}
fb := fn1d(b, notcomp);
if notcomp then halt; {safety check}
write(ifn,’evalns: f(‘,b:16,‘)=‘,fb:10);
writeln(‘width interval= ‘,(ubound-lbound): 10);
if (ubound-lbound)>tol then
begin (update of interval)
if fb*flow<0.0 then {STEP 6}
begin {STEP 7}
fup := fb; ubound := b; {since root is in [lbound, b]}
end
else {we could check the equal to zero case -- root found,
but it will be picked up at STEPs 2, 3, or 4}
begin
flow := fb; lbound := b; {since root is in [b, ubound] }
end; {else}
end; {update of interval}
end; {while loop}
writeln(‘Converged to f(‘,b,‘)=‘,fb);
writeln(‘Final interval width =‘,ubound-lbound);
end; {alg18.pas = root1d}

The algorithm above is able to halt if a point is encountered where the function is not computable.
In later minimisation codes we will be able to continue the search for a minimum by presuming
such points are not local minima. However, in the present context of one-dimensional root-
164 Compact numerical methods for computers
finding, we prefer to require the user to provide an interval in which at least one root exists and
upon which the function is defined. The driver program DR1618.PAS on the software diskette is
in tended to allow users to approximately localise roots of functions using grid search, ,followed by
a call to algorithm 18 to refine the position of a suspected root.

Example 13.2. A test of root-finding algorithms

In order to test the algorithm above it is useful to construct a problem which can
be adapted to cause either the bisection or the False Position methods some
relative difficulty. Therefore, consider finding the root of
f(b)=z*[tanh(y) +w ] (13.28)
where
y = s * (b - t ) (13.29)
which has a root at
b *=t+ln[(l-w )/(l+w )]/(2s ) . (13.30)
Note that z is used to provide a scale for the function, s scales the abscissa while t
translates the root to right or left. The position of the root is determined by w to
within the scaling s. Suppose now that s is large, for example s=100. Then the
function f(b) will change very rapidly with b near the root, but otherwise will be
approximated very well by

(13.31)

In fact using the grid search procedure (algorithm 16) we find the values in table
13.1 given t=0·5, z=100, s=100 and w=0·99. (The results in the table have
been computed on a Data General NOVA having 23-bit binary arithmetic.)
The consequences of such behaviour can be quite serious for the False Position
algorithm. This is because the linear approximation used is not valid, and a typical
step using u = 0, 2, v = 1 gives
b=1·00001/200=5·00005E-3.
Since the root is near 0·473533, the progress is painfully slow and the method
requires 143 iterations to converge. Bisection, on the other hand, converges in 24
iterations (nbis=1 in the algorithm above). For nbis=2, 25 iterations are
required, while for nbis=5, which is the suggested value, 41 iterations are
needed. This may indicate that bisection should be a permanent strategy. How-
ever, the function (13.28) can be smoothed considerably by setting w=0·2 and
s=1, for which the root is found near 0·297268. In this case the number of
iterations needed is again 24 for nbis=1 (it is a function only of the number of
bits in the machine arithmetic), 6 for nbis=5 and also 6 if nbis is set to a large
number so no bisections are performed. Figure 13.1 shows plots of the two
functions obtained on a Hewlett-Packard 9830 calculator.
 One-dimensional problems 165
TABLE 13.1. Values found in example 13.2.

b f(b)

0 -1·00001
0·1 -1·00001
0·2 -1·00001
0·3 -1·00001
0·4 -1·00001
0·41 -1·00001
0·42 -0·999987
0·43 -0·999844
0·44 -0·998783
0·45 -0·990939
0·46 -0·932944
0·47 -0·505471
0·48 2·5972
0·49 22·8404
0·5 98·9994
0·6 199
0·7 199
0·8 199
0·9 199
1·0 199

Example 13.3. Actuarial calculations

The computation of the premium for a given insurance benefit or the level of
benefit for a given premium are also root-finding problems. To avoid over-
simplifying a real-world situation and thereby presenting a possibly misleading
image of what is a very difficult problem, consider the situation faced by some
enterprising burglars who wish to protect their income in case of arrest. In their
foresight, the criminals establish a cooperative fund into which each pays a
premium p every period that the scheme operates. If a burglar is arrested he is
paid a fixed benefit b. For simplicity, let the number of members of the scheme be
fixed at m. This can of course be altered to reflect the arrests and/or admission of
new members. The fund, in addition to moneys mp received as premiums in each
period, may borrow money at a rate rb to meet its obligations and may also earn
money at rate re. The fund is started at some level f 0. The scheme, to operate
effectively, should attain some target fT after T periods of operation. However, in
order to do this, it must set the premium p to offset the benefits nib in each period
i, where ni is the number of arrests in this period. If historical data are available,
then these could be used to simulate the behaviour of the scheme. However,
historical data may reflect particular events whose timing may profoundly in-
fluence the profitability of the scheme. That is to say, the equation
F (p ,n) -f T = 0 (13.32)
may require a very much higher premium to be satisfied if all the arrests occur
166 Compact numerical methods for computers

FIGURE 13.1. Function (13.28) for (a) t = 0·5, z = 100, s = 100. w =

0·99, and (b) t = 0·5, z = 100, s = 1, w = 0·2.

early in the simulation period than if they occur at the end. Therefore. it is likely
that any sensible simulation. will use root-finding to solve (13.32) for p for a
variety of sets of arrest figures n. In particular, a pseudo-random-number
generator can be used to provide such sets of numbers chosen from some
distribution or other. The function is then computed via one of the two recurrence
relations
f i+ 1 (p)=f i(p)(1+r e ) +mp(1+0·5r e ) -n i b for fi (p)>0 (13.33)
or
f i+ 1 (p ) =f i(p )(1+r b ) +m p(1+0·5r e ) -n i b f o r f i(p)<0. (13.34)

Note that our shrewd criminals invest their premium money to increase the fund.
The rate 0·5r e is used to take account of the continuous collection of premium
payments over a period.
To give a specific example consider the following parameters: benefit b=1200,
membership m=2000, interest rates r=0·08 and rb=0·15, initial fund f 0=0
and after 10 periods f10=0 (a non-profit scheme!). The root-finding algorithm is
then applied using u=0, v=2000. Three sets of arrest figures were used to
 One-dimensional problems 167
simulate the operation of the scheme. The results are given in table 13.2. The
arrests are drawn from a uniform distribution on (0,400).

TABLE 13.2. Simulated operation of an income insurance program.

Premium = 92·90 86·07 109·92

Period nj f i (P) nj f i (P) nj f i (P)

1 0 193237·50 17 158630·94 188 3029·50

2 2 399533·94 232 71952·31 315 146098·69
3 279 289934·12 317 -123660·62 194 -172183·94
4 124 357566·31 67 -43578·75 313 -344982·00
5 374 130609·06 74 40115·38 35 -210099·75
6 356 -92904·75 55 156355·50 7 -21385·19
7 101 -34802·94 152 165494·81 127 51636·50
8 281 -183985·87 304 -7034·69 387 -180003·12
9 23 -49546·25 113 35341·00 55 -44374·06
10 117 -0·69 181 -0·81 148 -0·69
Total 1657 1512 1769
Function evaluations
to find root 10 14 11
(Total benefits)/(number
of premiums paid) 99·42 90·72 106·14

The last entry in each column is an approximation based on no interest paid or earned in the fund
management. Thus
approximate premium = total arrests * b/(n* T)
= total arrests * 0·06.
These examples were run in on
FORTRAN an IBM 370/168.
 Chapter 14

DIRECT SEARCH METHODS

14.1. THE NELDER-MEAD SIMPLEX SEARCH FOR THE

MINIMUM OF A FUNCTION OF SEVERAL PARAMETERS
The first method to be examined for minimising a function of n parameters is a
search procedure based on heuristic ideas. Its strengths are that it requires no
derivatives to be computed, so it can cope with functions which are not easily
written as analytic expressions (for instance, the result of simulations), and that it
always increases the information available concerning the function by reporting its
value at a number of points. Its weakness is primarily that it does not use this
information very effectively, so may take an unnecessarily large number of
function evaluations to locate a solution. Furthermore, the method requires (n+1)
by (n+2) storage locations to hold intermediate results in the algorithm, so is not
well adapted to problems in a large number of parameters. However. for more
than about five parameters the procedure appears to become inefficient. Justifica-
tion of the choice of this algorithm is postponed until §14.4.
The original paper of Nelder and Mead (1965) outlines quite clearly and
succinctly their method, which is based on that of Spendley et al (1962). The
method will be described here to point out some particular modifications needed
to improve its reliability on small machines, particularly those with arithmetic
having few digits in the mantissa.
A simplex is the structure formed by (n+1) points, not in the same plane, in an
n-dimensional space. The essence of the algorithm is as follows: the function is
evaluated at each point (vertex) of the simplex and the vertex having the highest
function value is replaced by a new point with a lower function value. This is done
in such a way that ‘the simplex adapts itself to the local landscape, and contracts
on to the final minimum.’ There are four main operations which are made on the
simplex: reflection, expansion, reduction and contraction. In order to operate on
the simplex, it is necessary to order the points so that the highest is b H, the next-
to-highest bN, and the lowest b L. Thus the associated function values obey

S(b H )>S(b N )>S(b i)>S(b L ) (14.1)

for all i H, N or L. Figure 14.1 illustrates the situation.

The centroid of all the points other than b H is defined by

(14.2)
 Direct search methods 169

FIGURE 14.1. Points generated by the Nelder-Mead simplex algorithm

in two dimensions. Point 1, b L, the lowest vertex in the simplex; point
2, bN, the next-to-highest vertex: and point 3, b H, the highest vertex.
Point 4, b C, the centroid of all points except b H, that is, of bN and b L .
Also one of the points generated by a general contraction of the
simplex towards bL. Point 5, b R, the reflection of b H through bc; point 6,
b E, the result of extension of the line (b C, b R); point 7, the result of
reduction of the line (b C, b R) which occurs when b R is lower than b H
but higher than b N; and point 8, the result of reduction of the line
(b C, b H). Point 9, one of the points of the simplex generated by a
general contraction of the simplex made up of vertices 1, 2 and 3
towards b L .

The operation of reflection then reflects bH through b C using a reflection factor (a,
that is
b R = b C +a(b C -bH )
= ( l +a)b C -ab H . (14.3)
If S(b R) is less than S(b L) a new lowest point has been found, and the simplex can
be expanded by extending the line (bR -b C ) to give the point

(14.4)
where γ, the expansion factor, is greater than unity or else (14.4) represents a
contraction. If S(bE)<S(b R) then b H is replaced by b E and the procedure
repeated by finding a new highest point and a new centroid of n points b C .
Otherwise b R is the new lowest point and it replaces b H .
170 Compact numerical methods for computers
In the case where b R is not a new lowest point, but is less than b N, the
next-to-highest point, that is
S( b L )<S(b R ) <S(b N ) (14.5)
b H is replaced by b R and the procedure repeated. In the remaining situation, we
have S(b R) at least as great as S(b N) and should reduce the simplex.
There are two possibilities. (a) If
S (b N )<S(b R )<S(b H ) (14.6)
then the reduction is made by replacing b H by b R and finding a new vertex
between bC and b R (now b H). This is a reduction on the side of the reflection
(‘low’ side). (b) If
S(bR )>S(b H ) (14.7)
the reduction is made by finding a new vertex between b C and b H (‘high’ side).
In either of the above cases the reduction is controlled by a factor β between 0
and 1. Since case (a) above replaces b H by bR the same formula applies for the
new point bS (‘S’ denotes that the simplex is smaller) in both cases. b H is used to
denote both bR and b H since in case (a) b R has become the new highest point in
the simplex

(14.8)
The new point b S then replaces the current b H, which in case (a) is, in fact, b R ,
unless
S(b S)>min(S(b H ),S( b R ) ) . (14.9)
The replacement of b H by b R in case (a) will, in an implementation, mean that
this minimum has already been saved with its associated point. When (14.9) is
satisfied a reduction has given a point higher than S( b N), so a general contraction
of the simplex about the-lowest point so far, b L, is suggested. That is

(14.10)
for all i L. In exact arithmetic, (14.10) is acceptable for all points, and the
author has in some implementations omitted the test for i = L. Some caution is
warranted, however, since some machines can form a mean of two numbers which
is not between those two numbers. Hence, the point b L may be altered in the
operations of formula (14.10).
Different contraction factors β and β' may be used in (14.8) and (14.10). In
practice these, as well as a and γ can be chosen to try to improve the rate of
convergence of this procedure either for a specific class or for a wide range of
problems. Following Nelder and Mead (1965), I have found the strategy
a =1 γ =2 β' = β = 0·5 (14.11)
to be effective. It should be noted, however, that the choice of these values is
based on limited testing. In fact, every aspect of this procedure has been evolved
 Direct search methods 171
heuristically based on a largely intuitive conception of the minimisation problem.
As such there will always be functions which cannot be minimised by this method
because they do not conform to the idealisation. Despite this, the algorithm is
surprisingly robust and, if permitted to continue long enough, almost always finds
the minimum.
The thorniest question concerning minimisation algorithms must, therefore, be
addressed: when has the minimum been found? Nelder and Mead suggest using
the ‘standard error’ of the function values

(14.12)

where
(14.13)

The procedure is taken to have converged when the test value falls below some
preassigned tolerance. In the statistical applications which interested Nelder and
Mead, this approach is reasonable. However, the author has found this criterion
to cause premature termination of the procedure on problems with fairly flat areas
on the function surface. In a statistical context one might wish to stop if such a
region were encountered, but presuming the minimum is sought. it seems logical
to use the simpler test for equality between S(b L) and S(b H), that is, a test for
equal height of all points in the simplex.
An additional concern on machines with low-precision arithmetic is that it is
possible for a general contraction (14.10) not to reduce the simplex size. There-
fore, it is advisable to compute some measure of the simplex size during the
contraction to ensure a decrease in the simplex size, as there is no point in
continuing if the contraction has not been effective. A very simple measure is the
sum
(14.14)

where
(14.15)

Finally, it is still possible to converge at a point which is not the minimum. If,
for instance, the (n+1) points of the simplex are all in one plane (which is a line
in two dimensions), the simplex can only move in (n-1) directions in the
n-dimensional space and may not be able to proceed towards the minimum.
O’Neill (1971), in a FORTRAN implementation of the Nelder-Mead ideas,
tests the function value at either side of the supposed minimum along each
of the parameter axes. If any function value is found lower than the current
supposed minimum, then the procedure is restarted.
The author has found the axial search to be useful in several cases in avoiding
false convergence. For instance, in a set of 74 tests, six failures of the procedure
were observed. This figure would have been 11 failures without the restart facility.
172 Compact numerical methods for computers
14.2. POSSIBLE MODIFICATIONS OF THE NELDER-MEAD
ALGORITHM
Besides choices for (a, β, β' and γ other than (14.11) there are many minor
variations on the basic theme of Nelder and Mead. The author has examined
several of these, mainly using the Rosenbrock (1960) test function of two
parameters
(14.16)
starting at the point (-1·2, 1).
(i) The function value S(b C ) can be computed at each iteration. If S(b C )<S(b L ),
b L is replaced by b C . The rest of the procedure is unaffected by this change, which
is effectively a contraction of the simplex. If there are more than two parameters,
the computation of bC can be repeated. In cases where the minimum lies within
the current simplex, this modification is likely to permit rapid progress towards
the minimum. Since, however, the simplex moves by means of reflection and
expansion, the extra function evaluation is often unnecessary, and in tests run by
the author the cost of this evaluation outweighed the benefit.
(ii) In the case that S(bR ) <S( b L) the simplex is normally expanded by extension
along the line (b R -b C ). If b R is replaced by b E, the formulae contained in the first
two lines of equation (14.4) permit the expansion to be repeated. This modifica-
tion suffers the same disadvantages as the previous one; the advantages of the
repeated extension are not great enough-in fact do not occur often enough-to
offset the cost of additional function evaluations.
(iii) Instead of movement of the simplex by reflection of b H through bC , one could
consider extensions along the line (b L -b C ), that is, from the ‘low’ vertex of the
simplex. Simple drawings of the two-dimensional case show that this tends to
stretch the simplex so that the points become coplanar, forcing restarts. Indeed,
a test of this idea produced precisely this behaviour.
(iv) For some sets of parameters b, the function may not be computable, or a
constraint may be violated (if constraints are included in the problem). In such
cases, a very large value may be returned for the function to prevent motion in
the direction of forbidden points. Box (1965) has enlarged on this idea in his
Complex Method which uses more than (n+1) points in an attempt to prevent all
the points collapsing onto the constraint.
(v) The portion of the algorithm for which modifications remain to be suggested
is the starting (and restarting) of the procedure. Until now, little mention has been
made of the manner in which the original simplex should be generated. Nelder
and Mead (1965) performed a variety of tests using initial simplexes generated by
equal step lengths along the parameter axes and various ‘arrangements of the
initial simplex.’ The exact meaning of this is not specified. They found the rate of
convergence to be influenced by the step length chosen to generate an initial
simplex. O’Neill (1971) in his FORTRAN implementation permits the step along
each parameter axis to be specified separately, which permits differences in the
scale of the parameters to be accommodated by the program. On restarting, these
steps are reduced by a factor of 1000. General rules on how step lengths should
 Direct search methods 173
be chosen are unfortunately difficult to state. Quite obviously any starting step
should appreciably alter the function. In many ways this is an (n+1)-fold
repetition of the necessity of good initial estimates for the parameters as in §12.2.

More recently other workers have tried to improve upon the Nelder-Mead
strategies, for example Craig et al (1980). A parallel computer version reported by
Virginia Torczon seems to hold promise for the solution of problems in relatively
large numbers of parameters. Here we have been content to stay close to the original
Nelder-Mead procedure, though we have simplified the method for ranking the
vertices of the polytope, in particular the selection of the point b N .

Algorithm 19. A Nelder-Mead minimisation procedure

procedure nmmin(n: integer; {the number of parameters in the
function to be minimised}
var Bvec,X: rvector; {the parameter values on
input (Bvec) and output (X) from minmeth}
var Fmin: real; {‘minimum’ function value}
Workdata: probdata; {user defined data area}
var fail: boolean; {true if method has failed}
var intol: real); {user-initialized convergence
tolerance; zero on entry if it is not set yet.}
{alg19.pas == Nelder Mead minimisation of a function of n parameters.
Original method due to J. Nelder and R. Mead., Computer Journal,
vol 7, 1965 pp. 308-313.
Modification as per Nash J and Walker-Smith M, Nonlinear Parameter
Estimation: an Integrated System in BASIC, Marcel Dekker: New York,
1987.
Modifications are principally
- in the computation of the “next to highest” vertex of the current
polytope,
- in the verification that the shrink operation truly reduces the size
of the polytope, and
- in form of calculation of some of the search points.
We further recommend an axial search to verify convergence. This can
be called outside the present code. If placed in-line, the code can
be restarted at STEP3.
If space is at a premium, vector X is not needed except to return
final values of parameters.
Copyright 1988 J.C.Nash
}
const
Pcol= 27; {Maxparm + 2 == maximum number of columns in polytope}
Prow = 26; {Maxparm + 1 == maximum number of rows in polytope}
alpha = 1.0; (reflection factor)
beta = 0.5; {contraction and reduction factor}
gamma = 2.0; {extension factor}
var
action : string[15]; {description of action attempted on polytope. The
program does not inform the user of the success of
the attempt. However, the modifications to do
this are straightforward.]
174 Compact numerical methods for computers
Algorithm 19. A Nelder-Mead minimisation procedure (cont.)
C : integer; {pointer column in workspace P which stores the
centroid of the polytope. C is set to n+2) here.}
calcvert : boolean; {true if vertices to be calculated, as at start
or after a shrink operation}
convtol : real; {a convergence tolerance based on function
value differences}
f : real; {temporary function value}
funcount : integer; {count of function evaluations}
H : integer; {pointer to highest vertex in polytope}
i,j : integer; {working integers}
L : integer; {pointers to lowest vertex in polytope}
notcomp : boolean; {non-computability flag}
n1 : integer; {n+l}
oldsize : real; {former size measure of polytope}
P : array[l..Prow,1..Pcol] of real; {polytope workspace}
shrinkfail: boolean; {true if shrink has not reduced polytope size}
size : real; {a size measure for the polytope}
step : real; {stepsize used to build polytope}
temp : real; {a temporary variable}
trystep : real; {a trial stepsize}
tstr : string[5]; {storage for function counter in string form
to control display width}
VH,VL,VN : real; {function values of ‘highest’,‘lowest’ and
*next’ vertices}
VR : real; {function value at Reflection}
begin
writeln(‘Nash Algorithm 19 version 2 1988-03-17’);
writeln(‘Nelder Mead polytope direct search function minimiser’);
fail := false; {the method has not yet failed!}
f := fminfn(n,Bvec,Workdata,notcomp); {initial fn calculation -- STEP 1}
if notcomp then
begin
writeln(‘**** Function cannot be evaluated at initial parameters ****‘);
fail := true; {method has failed -- cannot get started}
end
else
begin {proceed with minimisation}
writeln(‘Function value for initial parameters = ‘,f);
if intol<0.0 then intol := Calceps;
funcount := 1; {function count initialized to 1}
convtol := intol*(abs(f)+intol); {ensures small value relative to
function value -- note that we can restart the procedure if
this is too big due to a large initial function value.}
writeln(‘Scaled convergence tolerance is ‘,convtol);
n1 := n+1; C := n+2; P[n1,1] := f; {STEP 2}
for i := 1 to n do P[i,1] := Bvec[i];
{This saves the initial point as vertex 1 of the polytope.}
L := 1; {We indicate that it is the ‘lowest’ vertex at the moment, so
that its funtion value is not recomputed later in STEP 10}
size := 0.0; {STEP 3}
{STEP 4: build the initial polytope using a fixed step size}
step := 0.0;
 Direct search methods 175
Algorithm 19. A Nelder-Mead minimisation procedure (cont.)
for i := 1 to n do if 0.1*abs(Bvec[i])>step then step := 0.1*abs(Bvec[i]);
writeln(‘Stepsize computed as ‘,step);
for j := 2 to n1 do {main loop to build polytope} {STEP 5}
begin {STEP 6}
action := ‘BUILD‘;
for i := 1 to n do P[i,j] := Bvec[i]; {set the parameters}
{alternative strategy -- variable step size -- in the build phase}
{ step := 0.1*abs(Bvec[j-l])+0.001; }
{Note the scaling and avoidance of zero stepsize.}
trystep := step; {trial step -- STEP 7}
while P[j-1,j]=Bvecu[j-1] do
begin
P[j-1,j] := Bvec[j-1]+trystep; trystep := trystep*10;
end; (while]
size := size+trystep; {to compute a size measure for polytope -- STEP 8}
end; {loop on j for parameters}
oldsize := size; {to save the size measure -- STEP 9}
calcvert := true; {must calculate vertices when polytope is new}
shrinkfail := false; {initialize shrink failure flag so we don’t have
false convergence}
repeat {main loop for Nelder-Mead operations -- STEP 10}
if calcvert then
begin
for j := 1 to nl do {compute the function at each vertex}
begin
if j<>L then {We already have function value for L(owest) vertex.}
begin
for i := 1 to n do Bvec[i] := P[i,j]; {get the parameter values}
f := fininfn(n,Bvec,Workdata,notcomp); {function calculation}
if notcomp then f := big; funcount := funcount+1; P[nl,j] := f;
end; {if j<>L clause}
end; {loop on j to compute polytope vertices}
calcvert := false; {remember to reset flag so we don’t calculate
vertices every cycle of algorithm}
end; {calculation of vertices}
{STEP 11: find the highest and lowest vertices in current polytope}
VL := P[nl,L]; {supposedly lowest value}
VH := VL; {highest value must hopefully be higher}
H := L; {pointer to highest vertex initialized to L}
{Now perform the search}
for j := 1 to nl do
begin
if j<>L then
begin
f := P[nl,j]; {function value at vertex j}
if f<VL then
begin
L := j; VL := f; {save new ‘low’}
end;
if f>VH then
begin
176 Compact numerical methods for computers
Algorithm 19. A Nelder-Mead minimisation procedure (cont.)
H := j; VH := f; {save new ‘high’}
end;
end; {if j<>L}
end; {search for highest and lowest}
{STEP 12: test and display current polytope information}
if VH>VL+convtol then
begin {major cycle of the method}
str(funcount:5,tstr); {this is purely for orderly display of results
in aligned columns}
writeln(action,tstr,’‘,VH,’ ‘,VL);
VN := beta*VL+(1.0-beta)*VH;
{interpolate to get “next to highest” function value -- there are
many options here, we have chosen a fairly conservative one.}
for i := 1 to n do {compute centroid of all but point H -- STEP 13}
begin
temp := -P[i,H]; {leave out point H by subtraction}
for j := 1 to nl do temp := temp+P[i,j];
P[i,C] := temp/n; {centroid parameter i}
end, {loop on i for centroid}
for i := 1 to n do {compute reflection in Bvec[] -- STEP 14}
Bvec[i] := (1.0+alpha)*P[i,C]-alpha*P[i,H];
f := fminfn(n,Bvec,Workdata,notcomp); {function value at refln point}
if notcomp then f := big; {When function is not computable, a very
large value is assigned.}
funcount := funcount+l; {increment function count}
action := ‘REFLECTION ’; {label the action taken}
VR := f; {STEP 15: test if extension should be tried}
if VR<VL then
begin {STEP 16: try extension}
P[nl,C] := f; {save the function value at reflection point}
for i := 1 to n do
begin
f := gamma*Bvec[i]+(1-gamma)*P[i,C];
P[i,C] := Bvec[i]; {save the reflection point in case we need it}
Bvec[i] := f;
end; {loop on i for extension point}
f := fminfn(n,Bvec,Workdata,notcomp); {function calculation}
if notcomp then f := big; funcount := funcount+1;
if f<VR then {STEP 17: test extension}
begin {STEP 18: save extension point, replacing H}
for i := 1 to n do P[i,H] := Bvec[i];
P[n1,H] := f; {and its function value}
action := ‘EXTENSION’; {change the action label}
end {replace H}
else
begin {STEP 19: save reflection point}
for i := 1 to n do P[i,H] := P[i,C];
P[n1,H] := VR; {save reflection function value}
end {save reflection point in H; note action is still reflection}
end {try extension}
else {reflection point not lower than current lowest point}
begin {reduction and shrink -- STEP 20}
 Direct search methods 177
Algorithm 19. A Nelder-Mead minimisation procedure (cont.)
action := ‘HI-REDUCTION‘; {default to hi-side reduction}
if VR<VH then {save reflection -- then try reduction on lo-side
if function value not also < VN}
begin {STEP 21: replace H with reflection point}
for i := 1 to n do P[i,H] := Bvec[i];
P[n1,H] := VR; {and save its function value}
action := ‘LO-REDUCTION‘; {re-label action taken}
end; {R replaces H so reduction on lo-side}
{STEP 22: carry out the reduction step}
for i := 1 to n do Bvec[i] := (l-beta)*P[i,H]+beta*P[i,C];
f := fminfn(n,Bvec,Workdata,notcomp); {function calculation}
if notcomp then f := big; funcount := funcount+1;
{STEP 23: test reduction point}
if f<P[nl,H] then {replace H -- may be old R in this case,
so we do not use VH in this comparison}
begin {STEP 24: save new point}
for i := 1 to n do P[i,H] := Bvec[i];
P[nl,H] := f; {and its function value, which may now not be
the highest in polytope}
end {replace H}
else {not a new point during reduction}
{STEP 25: test for failure of all tactics so far to reduce the
function value. Note that this cannot be an ‘else’ statement
from the ‘if VR<VH’ since we have used that statement in STEP
21 to save the reflection point as a prelude to lo-reduction
tactic, a step which is omitted when we try the hi-reduction,
which has failed to reduce the function value.}
if VR>=VH then {hi-reduction has failed to find a point lower
than H, and reflection point was also higher}
begin {STEP 26: shrink polytope toward point L}
action := ‘SHRINK’;
calcvert := true; {must recalculate the vertices after this}
size := 0.0;
for j := 1 to nl do
begin
if j<>L then {ignore the low vertex}
for i := l to n do
begin
P[i,j] := beta*(P[i,j]-P[i,L])+P[i,L]; {note the form of
expression used to avoid rounding errors}
size := size+abs(P[i,j]-P[i,L]);
end; {loop on i and if j<>L}
end; {loop on j}
if size<oldsize then {STEP 27 -- test if shrink reduced size}
begin {the new polytope is ‘smaller*, so we can proceed}
shrinkfail := false; {restart after shrink}
oldsize := size;
end
else {shrink failed -- polytope has not shrunk}
begin {STEP 28 -- exit on failure}
writeln(‘Polytope size measure not decreased in shrink’);
shrinkfail := true;
178 Compact numerical methods for computers
Algorithm 19. A Nelder-Mead minimisation procedure (cont.)
end;{else shrink failed}
end; {if VR>=VH -- shrink}
end; {reduction}
end; {if VH>VL+...}
{STEP 29 -- end of major cycle of method}
until ((VH<=VL+convtol) or shrinkfail );
{STEP 30: if progress made, or polytope shrunk successfully, try
another major cycle from STEP 10}
end; {begin minimisation}
{STEP 31} {save best parameters and function value found}
writeln(‘Exiting from Alg19.pas Nelder Mead polytope minimiser’);
writeIn(‘‘,funcount,’ function evaluations used’);
Fmin := P[nl,L]; {save best value found}
for i := 1 to n do X[i] := P[i,L];
if shrinkfail then fail := true;
{STEP 32} {exit}
end; {alg19.pas == nmmin}

14.3. AN AXIAL SEARCH PROCEDURE

The following procedure is a device designed primarily to generate information
concerning the shape of the surface S(b) near the minimum, which will be labelled
b*. In some instances, where a minimisation algorithm has converged prema-
turely, the axial search may reveal a point having a lower function value than that
at the supposed minimum. The step taken along each axis is somewhat arbitrary.
O’Neill (1971), for instance, in applying the axial search after a Nelder-Mead
program, uses ±0·1001 times the initial steps used to generate the simplex.
However, these latter increments must be supplied by the program user. I prefer
to adjust the parameter bi by an increment
s = e ( |b i | +e ) (13.17)
where e is some small number such as the square root of the machine precision.
Section 18.2 gives a discussion of this choice. Its principal advantage is that the
increment always adjusts the parameter. Alternatively. I have employed the
assignment
bi := bi (1±0·001) (14.18)
unless these fail to change the parameter, in which case I use
bi := ±0·001. (14.19)
The latter axial search was used in the set of tests used to compare algorithms for
function minimisation which were included in the first edition and reported in §18.4
of both editions. What follows below reflects our current usage. including some
measures of the curvature and symmetry of the functional surface near the presumed
minimum.
 Direct search methods 179
Algorithm 20. Axial search
procedure axissrch(n: integer; {the number of parameters in the
function to be minimised}
var Bvec: rvector; {the parameter values on
input (Bvec) and output (X) from minmeth}
var Fmin: real; {‘minimum’ function value}
var lowerfn: boolean; {set true if lower value
is found during the axial search}
Workdata: probdata); {user defined data area}
{alg20.pas == axial search verification of function minimum
for a function of n parameters.
Note: in this version, function evaluations are not counted.
Copyright 1988 J.C.Nash
}
var
cradius, eps, f, fplus, step, temp, tilt : real;
i : integer;
notcomp : boolean;
begin
writeln(‘alg20.pas--axial search’);
eps := calceps; {machine precision}
eps := sqrt(eps); {take its square root for a step scaling}
writeln(‘Axis’:6,’ Stepsize ‘: 14,‘function + ‘: 14,
‘function - ‘: 14,’ rad. of cur-v.‘: 14,’ tilt’);
lowerfn := false; {initially no lower function value than fmin exists
for the function at hand}
for i := 1 to n do {STEP 1}
begin
if (not lowerfn) then
begin {STEP 2}
temp := Bvec[i]; {to save the parameter value}
step := eps*(abs(temp)+eps); {the change in the parameter -- STEP 3}
Bvec[i] := temp+step; {STEP 4}
f := fminfn(n, Bvec, Workdata, notcomp); {function calculation}
if notcomp then f := big; {substitution of a large value for
non-computable function}
write(i:5,’’,step:12,’’,f:12,’’);
end; {step forwards}
if f<fmin then lowerfn := true; {STEP 5}
if {not lowerfn} then
begin
fplus := f; {to save the function value after forward step}
Bvec[i] := temp-step; {STEP 6}
f := fminfn(n,Bvec,Workdata,notcomp); {function calculation}
if notcomp then f := big; {substitution of a large value for
non-computable function}
write(f:12,’’);
end; {step backwards}
if f<fmin then lowerfn := true; {STEP 7}
if (not lowerfn) then {STEP 8}
begin
Bvec[i] := temp; {to restore parameter value}
{compute tilt and radius of curvature}
180 Compact numerical methods for computers
Algorithm 20. Axial search (cont.)
temp := 0.5*(fplus-f)/step; {first order parabola coefficient}
fplus := 0.5*(fplus+f-2.0*fmin)/(step*step);
{2nd order parabolic coefficient - 0th order is fmin}
if fplus<>0.0 then {avoid zero divide}
begin
cradius := 1.0+temp*temp;
cradius := cradius*sqrt(cradius)/fplus; {radius of curvature}
end
else
cradius := big; {a safety measure}
tilt := 45.0*arctan(temp)/arctan(1.0); {rem tilt in degrees}
write(cradius: 12,’’‚tilt: 12);
end
writeln; {to advance printer to next line}
end; {loop on i -- STEP 9}
end; {alg20.pas == axissrch -- STEP 10}

Example 14.1. Using the Nelder-Mead simplex procedure (algorithm 19)

Consider a (time) series of numbers
Qt t = 1, 2 , . . . , m.
A transformation of this series to
P t =Q t -b 1 Q t- 1 -b 2 Q t- 2 t = 1, 2, . . . , m
will have properties different from those of the original series. In particular, the
autocorrelation coefficient of order k is defined (Kendall 1973) as

The following output was produced with driver program DR1920, but has been
edited for brevity. The final parameters are slightly different from those given in the
first edition, where algorithm 19 was run in much lower precision. Use of the final
parameters from the first edition (1·1104, -0·387185) as starting parameters for the
present code gives an apparent minimum.
Minimum function value found = 2.5734305415E-24
At parameters
B[l]= 1.1060491080Et00
B[2]= -3.7996531780E-01

dr1920.pas -- driver for Nelder-Mead minimisation

1989/01/25 15: 21: 37
File for input of control data ([cr] for keyboard) ex14-1
File for console image ([cr] = nul) d:testl4-1.
Function: Jaffrelot Minimisation of First Order ACF
25.02000 25.13000 25.16000 23.70000 22.09000 23.39000 26.96000
 Direct search methods 181
27.5600 28.95000 27.32000 29.38000 27.81000 26.78000 28.75000
32.16000 30.10000 29.02000 26.76000 29.18000 26.59000 26.79000
26.95000 28.25000 27.29000 27.82000 31.07000 36.59000 38.37000
40.68000 36.01000 34.34000 33.58000 32.46000 31.61000 30.26000
28.57000 28.23000 28.69000 33.60000 33.63000 33.61000 34.19000
37.13000 37.81000 38.34000 33.40000 30.85000 26.99000 25.63000
23.74000 26.21000 27.58000 33.32000 34.91000 39.95000 41.97000
49.36000 48.98000 63.49000 57.74000 50.78000 42.25000 53.00000
Enter starting parameters
starting point ( 1.0000000000E+00, 1.0000000000E+00)
Nash Algorithm 19 version 2 1988-03-17
Nelder Mead polytope direct search function minimiser
Function value for initial parameters = 6.2908504924E-01
Scaled convergence tolerance is 1.1442990385E-12
Stepsize computed as 1.0000000000E-01
BUILD 3 6.5569689140E-01 6.2908504924E-01
EXTENSION 5 6.5006359306E-01 5.9698860501E-01
EXTENSION 7 6.2908504924E-01 5.1102081991E-01
EXTENSION 9 5.969886050lE-01 2.7249463178E-01
EXTENSION 11 5.1102081991E-01 1.8450323330E-02
LO-REDUCTION 13 2.7249463178E-01 1.8450323330E-02
LO-REDUCTION 15 4.0644968776E-02 1.8450323330E-02
REFLECTION 17 3.2560286564E-02 5.8957995328E-03
HI-REDUCTION 19 1.8450323330E-02 3.5399834634E-04
...
LO-REDUCTION 67 3.0354380079E-11 8.8619333373E-12
HI-REDUCTION 69 1.8902369403E-11 4.91328416458-13
LO-REDUCTION 71 8.8619333373E-12 1.09216117193-13
HI-REDUCTION 73 1.75344785383-12 l.0921611719E-13
Exiting from Algl9.pas Nelder Mead polytope minimiser
75 function evaluations used

Minimum function value found = 1.09216117193-13

At parameters
B[l]= 1.1204166839E+00
B[2]= -4.0364239252E-01
alg20.pas -- axial search
Axis Stepsize function + function - rad. of CURV. tilt
1 1.511270E-06 1.216470E-11 6.654846E-12 2.455700E-01 1.044457E-04
2 5.446594E-07 1.265285E-12 4.698094E-14
Lower function value found
Nash Algorithm 19 version 2 1988-03-17
Nelder Mead polytope direct search function minimiser
Function value for initial parameters = 4.6980937735E-14
Scaled convergence tolerance is 3.3941802781E-24
Stepsize computed as l.l205378270E-01
182 Compact numerical methods for computers
BUILD 3 4.1402114150E-02 4.6980937735E-14
LO-REDUCTION 5 1.2559406706E-02 4.6980937735E-14
HI -REDUCTION 7 3.4988133663E-03 4.6980937735E-14
HI-REDUCTION 9 7.8255935023E-04 4.6980937735E-14
...
SHRINK 59 3.1448995130E-14 1.0373099578E-16
SHRINK 63 2.4400978639E-14 1.0373099578E-16
HI-REDUCTION 65 1.7010223449E-14 1.0373099578E-16
...
HI--REDUCTION 117 6.0920713485E-24 3.9407472806E-25
Exiting from ALG19.pas Nelder Mead polytope minimiser
119 function evaluations used

Minimum function value found = 1.7118624554E-25

At parameters
B[l]= 1.1213869326E+00
B[2]= -4.0522273834E-01
alg20.pas -- axial search
Axis Stepsize function + function - rad. of curv. tilt
1 1.512415E-06 9.226758E-12 9.226726E-12 2.479099E-01 6.159003E-10
2 5.465253E-07 4.546206E-13 4.546053E-13 6.5702023-01 8.031723E-10

14.4. OTHER DIRECT SEARCH METHODS

The Nelder-Mead procedure presented here is by no means the only direct search
procedure, nor can it be taken to be the most economical of space or time. Dixon
(1972, chap 5) discusses a number of direct search methods. Some of these
perform various linear searches then form the resultant or sum of these over. say,
n directions. A new set of directions is produced with the first being the resultant
and the others orthogonal to this direction and to each other. This is the basis of
the method of Rosenbrock and that of Davies, Swann and Campey. These both
require storage of at least n vectors of n elements, equivalent to algorithm 19.
The major differences in the two methods mentioned occur in the linear search
and in the orthogonalisation procedure, which must be made resilient to the
occurrence of directions in which no progress can be made, since these will have
length zero and will cause a loss of dimensionality.
A method which is very simple to code and which uses only two vectors of working
storage is that of Hooke and Jeeves (1961). This is the only method 1 have tested
using the 77 test functions in Nash (1976). At that time, as reported in the first
edition, the performance of this method in BASIC on a Data General NOVA
computer was not satisfactory. However, for the types of functions encountered in
many teaching situations it seems quite reliable, and EASON and FENTON (1973)
showed a preference for this method. Furthermore. it is explicable to students whose
major interest is not mathematics, such as those in economics or commerce, who
 Direct search methods 183
nevertheless may need to minimise functions. I have used the Hooke and Jeeves
method in a number of forecasting courses, and published it as a step-and-
description version with a BASIC code in Nash (1982). A more advanced version
appears in Nash and Walker-Smith (1987). I caution that it may prove very slow to
find a minimum, and that it is possible to devise quite simple functions (Nash and
Walker-Smith 1989) which will defeat its heuristic search. Algorithm 27 below
presents a Pascal implementation.

Algorithm 27. Hooke and Jeeves minimiser

procedure hjmin(n: integer; {the number of parameters in the
function to be minimised}
var B,X: r-vector; {the parameter values on
input (B) and output (X) from minmeth}
var Fmin: real; {‘minimum’ function value}
Workdata: probdata; {user defined data area}
var fail: boolean; {true if method has failed}
intol: real); {user-initialized convergence
tolerance}
{alg27.pas == Hooke and Jeeves pattern search function minimisation
From Interface Age, March 1982 page 34ff.
Copyright 1988 J.C.Nash
}
var
i j: integer; {loop counters}
stepsize: real; {current step size}
fold: real; {function value at ‘old’ base point}
fval: real; {current function value}
notcomp: boolean; {set true if function not computable}
temp: real; {temporary storage value}
samepoint: boolean; {true if two points are identical}
ifn: integer; {to count the number of function evaluations}
begin
if intol<0.0 then int<1 := calceps; {set convergence tolerance if necessary}
ifn := 1; {to initialize the count of function evaluations}
fail := false; {Algorithm has not yet failed.}
{STEP HJ1: n already entered, but we need an initial stepsize. Note the
use of the stepredn constant, though possibly 0.1 is faster for
convergence. Following mechanism used to set stepsize initial value.}
stepsize := 0.0;
for i := l to n do
if stepsize < stepredn*abs(B[i]) then stepsize := stepredn*abs(B[i]);
if stepsize=0.0 then stepsize := stepredn; {for safety}
{STEP HJ2: Copy parameters into vector X}
for i := 1 to n do X[i] := B[i];
{STEP HJ3 not needed. In original code, parameters are entered into X
and copied to B}
fval := fminfn(n, B,Workdata,notcomp); {STEP HJ4}
if notcomp then
begin
writeln(‘***FAILURE*** Function not computable at initial point’);
fail := true;
184 Compact numerical methods for computers
Algorithm 27. Hooke and Jeeves minimiser (cont.)
end {safety stop for non-computable function}
else {initial function computed -- proceed}
begin {main portion of routine}
writeln(‘Initial function value=‘,fval);
for i := l to n do
begin
write(B[i]:10:5,’’);
if (7 * (i div 7) = i) and (i<n) then writeln;
end;
writeln;
fold := fval; Fmin := fval; {to save function value at ‘old’ base which
is also current best function value}
while stepsize>intol do {STEP HJ9 is now here}
begin {STEP HJ5 == Axial Search}
{write( ‘A’);} {Indicator output }
for i := 1 to n do {STEP AS1}
begin {STEP AS2}
temp := B[i]; B[i] := temp+stepsize; {save parameter, step ‘forward’}
fval := fmi.nfn(n, B,Workdata,notcomp); ifn := ifn+l; {STEP AS3}
if notcomp then fval := big; {to allow for non-computable function}
if fval<Fmin then
Fmin := fval {STEP AS4}
else
begin {STEP AS5}
B[i] := temp-stepsize; {to step ‘backward’ if forward step
unsuccessful in reducing function value}
fval := fminfn(n, B,Workdata,notcomp); ifn := ifn+l; {STEP AS6}
if notcomp then fval := big; {for non-computable function}
if fval<Fmin then {STEP AS7}
Fmin := fval {STEP AS9 -- re-ordering of original algorithm}
else {STEP AS8}
B[i] := temp; {to reset the parameter value to original value}
end; {else fval>=Fmin}
end; {loop on i over parameters and end of Axial Search}
if Fmin<fold then {STEP HJ6}
begin {Pattern Move} {STEP PM1}
{write( ‘P’);} {Indicator output}
for i := 1 to n do {loop over parameters}
begin {STEP PM2}
temp := 2.0*B[i]-X[i]; {compute new base point component}
X[i] := B[i]; B[i] := temp; {save current point and new base point}
end; {loop on i -- STEP PM3}
fold := Fmin; {to save new base point value}
end {of Pattern Move -- try a new Axial Search}
else
begin
samepoint := true; {initially assume points are the same}
i := l;{set loop counter start}
repeat
if B[i]<>X[i] then samepoint := false;
i := i+l;
until (not samepoint) or (i>n); {test for equality of points}
 Direct search methods 185
Algorithm 27. Hooke and Jeeves minimiser (cont.)
if samepoint then
begin {STEP HJ8}
stepsize := stepsize*stepredn; {to reduce stepsize. The reduction
factor (0.2) should be chosen to reduce the stepsize
reasonably rapidly when the initial point is close to
the solution, but not so small that progress cannot
still be made towards a solution point which is not
nearby.}
{writeln;} {Needed if indicator output ON}
write(‘stepsize now ‘,stepsize:10,’ Best fn value=‘,Fmin);
writeln(‘ after ‘,ifn);
for i := l to n do
begin
write(B[i]:10:5,’’);
if (7 * (i div 7) = i) and (i<n) then writeln;
end;
writeln;
end
else {not the same point -- return to old basepoint}
begin {STEP HJ7}
for i := 1 to n do B[i] := X[i];
{writeln;} {Needed if indicator output ON}
writeln(‘Return to old base point’);
end; { reset basepoint}
end; {if Fmin<fold}
end; {while stepsize>intol} {STEP HJ10}
writeln(‘Converged to Fmin=’ ,Fmin,’ after ‘,ifn,’ evaluations’);
{Fmin has lowest function value, X[] has parameters.}
end; {if notcomp on first function evaluation}
end; {alg27.pas == hjmin}

In the next two chapters, considerable attention is paid to calculating sets of

mutually conjugate directions. Direct search techniques parallelling these develop-
ments have been attempted. The most successful is probably that of M J D Powell.
This is discussed at length by Brent (1973). These algorithms are more elaborate than
any in this monograph, though it is possible they could be simplified. Alternatively,
numerical approximation of derivatives ($18.2) can be used in algorithms 21 or 22.
Out of this range of methods I have chosen to present the Nelder-Mead procedure
and Hooke and Jeeves method because I feel they are the most easily understood.
There is no calculus or linear algebra to explain and for two-dimensional problems
the progress of algorithm 19 can be clearly visualised.
The software diskette includes driver programs DR1920.PAS to allow the Nelder-
Mead minimiser to be used in conjunction with algorithm 20. Driver DR27.PAS will
allow the Hooke and Jeeves minimiser to be used, but this driver does not invoke
algorithm 20 since a major part of the minimiser is an axial search.
 Chapter 15

DESCENT TO A MINIMUM I: VARIABLE

METRIC ALGORITHMS

15.1. DESCENT METHODS FOR MINIMISATION

The Nelder-Mead algorithm is a direct search procedure in that it involves only
function values. In the next few sections, methods will be considered which make
use of the gradient of the function S(b) which will be called g :
for j = 1, 2, . . . , n (15.1)
evaluated at the point b. Descent methods all use the basic iterative step
b ' =b - k B g (15.2)
where B is a matrix defining a transformation of the gradient and k is a step
length. The simplest such algorithm, the method of steepest descents, was proposed
by Cauchy (1848) for the solution of systems of nonlinear equations. This uses
B= 1n (15.3)
and any step length k which reduces the function so that
S( b')<S(b). (15.4)
The principal difficulty with steepest descents is its tendency to hemstitch, that is,
to criss-cross a valley on the function S(b) instead of following the floor of the
valley to a minimum. Kowalik and Osborne (1968, pp 34-9) discuss some of the
reasons for this weakness, which is primarily that the search directions generated
are not linearly independent. Thus a number of methods have been developed
which aim to transform the gradient g so that the search directions generated in
(15.2) are linearly independent or, equivalently, are conjugate to each other with
respect to some positive definite matrix A. In other words, if x i and x j are search
directions, xi and x j are conjugate with respect to the positive definite matrix A if
(15.5)
The conjugate gradients algorithm 22 generates such a set of search directions
implicitly, avoiding the storage requirements of either a transformation matrix B
or the previous search directions. The variable metric algorithm 21 uses a
transformation matrix which is adjusted at each step to generate appropriate
search directions. There is, however, another way to think of this process.
Consider the set of nonlinear equations formed by the gradient at a minimum
g (b')=0. (15.6)
186
 Descent to a minimum I: variable metric algorithms 187
As in the one-dimensional root-finding problem, it is possible to seek such
solutions via a linear approximation from the current point b as in equation
(13.25), that is
g (b’)=g(b)+H(b) (b' -b) (15.7)
where H(b) is the Hessian matrix
(15.8)
of second derivatives of the function to be minimised or first derivatives of the
nonlinear equations. For convex functions, H is at least non-negative definite.
For the current purpose, suppose it is positive definite so that its inverse exists.
Using the inverse together with equations (15.6) implies
b' =b- H - l (b) g( b) (15.9)
which is Newton’s method in n parameters. This is equivalent to equation (15.2)
with
B =H - 1 k=l. (15.10)
The step parameter k is rarely fixed, however, and usually some form of linear
search is used (§13.2). While Newton’s method may be useful for solving
nonlinear-equation systems if the n-dimensional equivalents of the one-
dimensional difficulties of the algorithm are taken care of, for minimisation
problems it requires that second derivatives be computed.
This means that n 2 second derivative evaluations, n first derivative evaluations
and a matrix inverse are needed even before the linear search is attempted.
Furthermore the chances of human error in writing the subprograms to compute
these derivatives is very high-the author has found that most of the ‘failures’ of
his algorithms have been due to such errors when only first derivatives were
required. For these reasons, Newton’s method does not recommend itself for most
problems.
Suppose now that a method could be found to approximate H -1 directly from
the first derivative information available at each step of the iteration defined by
(15.2). This would save a great deal of work in computing both the derivative
matrix H and its inverse. This is precisely the role of the matrix B in generating the
conjugate search directions of the variable metric family of algorithms, and has
led to their being known also as quasi-Newton methods.

15.2. VARIABLE METRIC ALGORITHMS

Variable metric algorithms, also called quasi-Newton or matrix iteration al-
gorithms, have proved to be the most effective class of general-purpose methods
for solving unconstrained minimisation problems. Their development is continu-
ing so rapidly, however, that the vast array of possibilities open to a programmer
wishing to implement such a method is daunting. Here an attempt will be made to
outline the underlying structure on which such methods are based. The next
section will describe one set of choices of strategy.
All the variable metric methods seek to minimise the function S( b) of n
188 Compact numerical methods for computers
parameters by means of a sequence of steps
b ' =b - k Bg (15.2)
where g is the gradient of S. The definition of an algorithm of this type consists in
specifying (a) how the matrix B is computed, and (b) how k is chosen. The second
of these choices is the linear search problem of §13.2. In practice the algorithm
suggested there is unnecessarily rigorous and a simpler search will be used. The
rest of this section will be devoted to the task of deciding appropriate conditions
on the matrix B.
Firstly, when it works, Newton’s method generally converges very rapidly. Thus
it would seem desirable that B tend in some way towards the inverse Hessian
matrix H-l. However, the computational requirement in Newton’s method for
second partial derivatives and for the solution of linear-equation systems at each
iteration must be avoided.
Secondly, B should be positive definite, not only to avoid the possibility that the
algorithm will ‘get stuck’ because Bg lacks components necessary to reduce the
function because they are in the null space of B but also to permit the algorithm
to exhibit quadratic termination, that is, to minimise a quadratic form in at most n
steps (15.2). A quadratic form
(15.11)
has a unique minimum if H is positive definite. Note that H can always be made
symmetric, and will be presumed so here. The merits of quadratic termination and
positive definiteness are still being debated (see, for instance, Broyden 1972,
p 94). Also, a function with a saddle point or ridge has a Hessian which is not
always positive definite. Nevertheless, the discussion here will be confined to
methods which generate positive definite iteration matrices.
If n linearly independent directions tj , j=1, 2, . . . , n, exist for which
BHt j =t j (15.12)
then
BH =l n or B= H - l . (15.13)
The search directions t j are sought conjugate to H, leading in an implicit fashion
to the expansion
(15.14)

Since B is to be developed as a sequence of matrices B ( m ), the condition (15.12)

will be stated
B( m) H tj = t j (15.15)
Thus we have
B ( n +1)= H -1. (15.16)
For a quadratic form, the change in the gradient at b j, that is
g j =Hbj - c (15.17)
 Descent to a minimum I: variable metric algorithms 189
is given by
yj = gj + l - g j =H(b j + l -b j )
=k jHt j (15.18)
since the elements of H are constant in this case. From this it follows that (15.15)
becomes
B( m ) yj =k jtj . (15.19)
Assuming (15.15) is correct for j<m, a new step
t m =B( m ) g m (15.20)
is required to be conjugate to all previous directions tj , i.e.
f o r j<m. (15.21)
But from (15.18), (15.19) and (15.20) we obtain
(15.22)
Suppose now that the linear searches at each step have been performed
accurately. Then the directions
t1, t 2, . . . , t m- l (15.23)
define a hyperplane on which the quadratic form has been minimised. Thus g m is
orthogonal to tj , j<m, and (15.21) is satisfied, so that the new direction t m is
conjugate to the previous ones.
In order that B( m +l) satisfies the above theory so that the process can continue,
the update C in
B ( m + 1 ) =B ( m ) +C (15.24)
must satisfy (15.19), that is
B( m + l ) y m=k mt m (15.25)
or
Cy m =k mt m -B( m ) y m (15.26)
and
B ( m + l )yj =k j t j f o r j<m (15.27)
or
Cy j =k jt j -B( m ) y j
= k jt j -k jt j =0. (15.28)
In establishing (15.26) and (15.28), equation (15.19) has been applied for B ( m ) .
There are thus m conditions on the order-n matrix C. This degree of choice in C
has in part been responsible for the large literature on variable metric methods.
The essence of the variable metric methods, i.e. that information regarding
the Hessian has been drawn from first derivative computations only is somewhat
hidden in the above development. Of course, differences could have been used to
generate an approximate Hessian from (n+1) vectors of first derivatives, but a
190 Compact numerical methods for computers
Newton method based on such a matrix would still require the solution of a linear
system of equations at each step. The variable metric methods generate an
approximate inverse Hessian as they proceed, requiring only one evaluation of the
first derivatives per step and, moreover, reduce the function value at each of these
steps.

15.3. A CHOICE OF STRATEGIES

In order to specify a particular variable metric algorithm it is now necessary to
choose a matrix-updating formula and a linear search procedure. One set of
choices resulting in a compact algorithm is that of Fletcher (1970). Here this will
be simplified somewhat and some specific details made clear. First, Fletcher
attempts to avoid an inverse interpolation in performing the linear search. He
suggests an ‘acceptable point’ search procedure which takes the first point in some
generated sequence which satisfies some acceptance criterion. Suppose that the
step taken is
t = b ' -b = -k B g (15.29)
with k=1 initially. The decrease in the function
(15.30)
will be approximated for small steps t by the first term in the Taylor series for S
along t from b, that is, by t Tg. This is negative when t is a ‘downhill’ direction. It
is not desirable that ∆S be very different in magnitude from t T g since this would
imply that the local approximation of the function by a quadratic form is grossly
in error. By choosing k=1, w, w2, . . . , for 0<w<1 successively, it is always
possible to produce a t such that
0<tolerance< ∆S/tTg for tolerance << 1 (15.31)
unless the minimum has been found. This presumes
t Tg< 0 (15.32)
to ensure a ‘downhill’ direction. In any practical program a test of the condition
(15.32) is advisable before proceeding with any search along t. Fletcher recom-
mends the values w=0·1, tolerance=0·0001. However, if the point is not
acceptable, he uses a cubic inverse interpolation to reduce k, with the proviso that
0·1k be the smallest value permitted to generate the next step in the search.
The author retains tolerance=0·0001, but uses w=0·2 with no interpolation
procedure. For a study of acceptable point-interpolation procedures in minimisa-
tion algorithms see Sargent and Sebastian (1972).
An updating formula which has received several favourable reports is that of
Broyden (1970a, b), Fletcher (1970) and Shanno (1970). This employs the update

C=d 2 tt T - [t(By) T + (By)t T ] /d 1 (15.33)

where y is the gradient difference
y =g( b' ) -g( b) (15.34)
 Descent to a minimum I: variable metric algorithms 191
and the coefficients d1 and d 2 are given by
d1 =t T y (15.35)
and
d 2 = ( 1 +y T By/d l )d 1 . (15.36)
There are several ways in which the update can be computed and added into B. In
practice these may give significantly different convergence patterns due to the
manner in which digit cancellation may occur. However, the author has not been
able to make any definite conclusion as to which of the few ways he has tried is
superior overall. The detailed description in the next section uses a simple
form for convenience of implementation. The properties of the Broyden-
Fletcher-Shanno update will not be discussed further in this work.
In order to start the algorithm, some initial matrix B must be supplied. If it
were easy to compute the Hessian H for the starting parameters b , H-1 would
be the matrix of choice. For general application, however, B=1n (15.37) is a
simpler choice and has the advantage that it generates the steepest descent
direction in equation (15.29). I have found it useful on a machine having short
mantissa arithmetic to apply the final convergence test on the steepest descent

FIGURE 15.1. Illustration of the test at step 14 of algorithm 21. An

iteration of the variable metric algorithm 21 consists of a linear search
along direction t using the step parameter k. At a given point along the
search line g T t gives the slope of the function with respect to the step
length k. If the search finds kA, then the update can proceed since this
slope is increased (made less negative) as we would expect if minimising
a quadratic function. If, however, k B is found, the slope is decreased,
and because such behaviour is not consistent with the assumption that
the function is approximately represented by a quadratic form, the
update cannot be performed and we restart algorithm 21 with a
steepest descent step from the point defined by kB .
192 Compact numerical methods for computers
direction to ensure that rounding errors in updating B and forming t via (15.29)
have not accidentally given a direction in which the function S cannot be
reduced. Therefore, a restart is suggested in any of the following cases:
(i) t T g>0, that is, the direction of search is ‘uphill’.
(ii) b'=b, that is, no change is made in the parameters by the linear search
along t.
If either case (i) or case (ii) occurs during the first step after B has been set to
the unit matrix, the algorithm is taken to have converged.
(iii) Since the method reduces S along t, it is expected that
t T g(b')
will be greater (less negative) than
t T g(b).
Figure 15.1 illustrates this idea. Therefore, tT y =d 1 should be positive. If it is not
there exists the danger that B may no longer be positive definite. Thus if t T y < 0 ,
the matrix B is reset to unity.
This completes the general description of a variable metric algorithm suitable
for small computers. I am indebted to Dr R Fletcher of Dundee University for
suggesting the basic choices of the Broyden-Fletcher-Shanno updating formula
and the acceptable point search. Note particularly that this search does not
require the gradient to be evaluated at each trial point
Algorithm 21. Variable metric minimiser
The algorithm needs an order-n square matrix B and five order-n vectors b, x, c, g and t. Care
should be taken when coding to distinguish between B and b.
procedure vmmin(n: integer; {the number of parameters in the
function to be minimised}
var Bvec, X: rvector; {the parameter values on
input (Bvec) and output (X) from minmeth}
var Fmin: real; {’minimum’ function value}
Workdata: probdata; {user defined data area}
var fail: boolean; {true if method has failed}
var intol: real); {user-initialized convergence
tolerance}
{alg21.pas == modified Fletcher variable metric method.,
Original method due to R. Fletcher, Computer Journal, vol 13,
pp. 317-322, 1970
Unlike Fletcher-Reeves, we do not use a quadratic interpolation,
since the search is often approximately a Newton step
Copyright 1988 J.C.Nash
}
const
Maxparm = 25; {maximum allowed number of parameters in the
present code. May be changed by the user,
along with dependent constants below.}
stepredn = 0.2; {factor to reduce stepsize in line search}
 Descent to a minimum I: variable metric algorithms 193
Algorithm 21. Variable metric minimiser (cont.)
acctol = 0.0001; {acceptable point tolerance -- see STEP 11}
reltest = 10.0; {to check equality of parameters -- see STEP 8}
var
accpoint : boolean, {to indicate an acceptable point}
B : array[1..Maxparm, 1..Maxparm] of real;
{approximation to inverse Hessian}
c : rvector; {to store last gradient}
count : integer; {to check for parameter equality}
D1, D2 : real; {temporary working storage}
f : real; {temporary function value}
funcount : integer; {count of function evaluations}
g : r-vector; {to hold gradient}
gradcount : integer; {count of gradient evaluations}
gradproj : real; {gradient projection on search vector}
i, j : integer; {working integers}
ilast : integer; {records last step at which B was
initialized to a unit matrix}
notcomp : boolean; {non-computability flag}
s : real; {inner product accumulator}
steplength: real; {linear search steplength}
t : rvector; {to store working vector for line search}
begin
writeln(‘alg21.pas -- version 2 1988-03-24’);
writeln(‘Variable metric function minimiser’);
fail:=false; {method has yet to fail}
f:=fminfn(n, Bvec, Workdata, notcomp); {initial fn calculation -- STEP 1}
if notcomp then
begin
writeln(‘**** Function cannot be evaluated at initial parameters ****’);
fail := true; {method has failed}
end
else {proceed with minimisation}
begin
Fmin:=f;{save the best value so far}
funcount:=l; {function count initialized to 1}
gradcount:=l; {initialize gradient count to 1}
fmingr(n, Bvec, Workdata, g); {STEP 2}
ilast:=gradcount; {set count to force initialization of B}
{STEP 3 -- set B to unit matrix -- top of major cycle}
repeat {iteration for method -- terminates when no progress can be
made, and B is a unit matrix so that search is a steepest
descent direction.}
if ilast=gradcount then
begin
for i:=1 to n do
begin
for j:=1 to n do B[i, j]:=0.0; B[i, i]:=1.0;
end; {loop on i}
end; {initialize B}
writeln(gradcount,’ ‘, funcount,’ ’, Fmin); {STEP 4}
write(‘parameters ’);
for i:=1 to n do write(Bvec[i]:10:5,’ ’);
194 Compact numerical methods for computers
Algorithm 21. Variable metric minimiser (cont.)
writeln;
for i:=1 to n do
begin
X[i]:=Bvec[i];{save best parameters}
c[i]:=g[i]; {save gradient}
end; {loop on i}
{STEP 5 -- set t:=-B*g and gradproj=tT*g}
gradproj:=0.0; {to save tT*g inner product}
for i:=1 to n do
begin
s:=0.0; {to accumulate element of B*g}
for j:=l to n do s:=s-B[i, j]*g[j];
t[i]:=s; gradproj:=gradproj+s*g[i];
end; {loop on i for STEP 5}
{STEP 6} {test for descent direction}
if gradproj<0 then {if gradproj<0 then STEP 7 to perform linear
search; other parts of this step follow the ‘else’ below}
begin {STEP 7 -- begin linear search}
steplength:=1.0; {always try full step first}
{STEP 8 -- step along search direction and test for a change}
accpoint:=false; {don’t have a good point yet}
repeat {line search loop}
count:=0; {to count unchanged parameters}
for i:=1 to n do
begin
Bvec[i]:=X[i]+steplength*t[i];
if (reltest+X[i])=(reltest+Bvec[i]) then count:=count+1;
end; {loop on i}
if count<n then {STEP 9 -- main convergence test}
begin {STEP 10 -- can proceed with linear search}
f:=fminfn(n, Bvec, Workdata, notcomp); {function calculation}
funcount:=funcount+1;
accpoint:=(not notcomp) and
(f<=Fmin+gradproj*steplength*acctol);
{STEP 11 -- a point is acceptable only if function is computable
(not notcomp) and it satisfies the acceptable point criterion}
if not accpoint then
begin
steplength:=steplength*stepredn; write(‘*’);
end;
end; {compute and test for linear search}
until (count=n) or accpoint; {end of loop for line search}
if count<n then
begin
Fmin:=f; {save funcion value}
fmingr(n, Bvec, Workdata, g); {STEP 12}
gradcount:=gradcount+1;
D1:=0.0; {STEP 13 -- prepare for matrix update}
for i:=1 to n do
begin
t[i]:=steplength*t[i]; c[i]:=g[i]-c[i]; {to compute vector y}
D1:=D1+t[i]*c[i]; {to compute inner product t*y}
 Descent to a minimum I: variable metric algorithms 195
Algorithm 21. Variable metric minimiser (cont.)
end; {loop on i}
if D1>0 then {STEP 14} {test if update is possible}
begin {update}
D2:=0.0; {STEP 15 -- computation of B*y, yT*B*y}
for i:=1 to n do
begin
s:=0.0;
for j:=1 to n do s:=s+B[i, j]*c[j];
X[i]:=s; D2:=D2+s*c[i];
end; {loop on i}
D2:=1.0+D2/D1; {STEP 16 -- complete update}
for i:=1 to n do
begin
for j:=1 to n do
begin
B[i,j]:=B[i,j]-(t[i]*X[j]+X[i]*t[j]-D2*t[i]*t[j])/D1;
end; {loop on j}
end; {loop on i -- Update is now complete.}
end {update}
else
begin
writeln(‘ UPDATE NOT POSSIBLE*);
ilast:=gradcount; {to force a restart with B = l(n)}
end;
end {if count<n} {STEP 17}
else {count<n, cannot proceed}
begin
if ilast<gradcount then
begin
count:=0; {to force a steepest descent try}
ilast:=gradcount; {to reset to steepest descent search}
end; {if ilast}
end; {count=n}
end {if gradproj<0 ... do linear search}
else
begin
writeln(‘UPHILL SEARCH DIRECTION’);
ilast:=gradcount; {(to reset B to unit matrix}
count:=0; {to ensure we try again}
end,
until (count=n) and (ilast=gradcount);
end, {minimisation -- STEP 18}
{STEP 31 -- save best parameters and function value found}
writeln(‘Exiting from alg21.pas variable metric minimiser’);
writeln(‘ ‘, funcount,’ function evaluations used’);
writeln(‘ ‘, gradcount,’ gradient evaluations used’);
end; {alg21.pas == vmmin}
196 Compact numerical methods for computers
Example 15.1. Illustration of the variable metric algorithm 21
The following output from an IBM 370/168 operating in single precision (six
hexadecimal digits) was produced by a FORTRAN version of algorithm 21 as it
minimised the Rosenbrock banana-shaped valley function (Nash 1976)

using analytic derivatives. The starting point b1=-1·2, b 2=1 was used.
# ITNS= 1 # EVALNS= 1 FUNCTION= 0.24199860E+02
# ITNS= 2 # EVALNS= 6 FUNCTION= 0.20226822E+02
# ITNS= 3 # EVALNS= 9 FUNCTION= 0.86069937E+01
# ITNS= 4 # EVALNS= 14 FUNCTION= 0.31230078E+01
# ITNS= 5 # EVALNS= 16 FUNCTION= 0.28306570E+01
# ITNS= 6 # EVALNS= 21 FUNCTION= 0.26346817E+01
# ITNS= 7 # EVALNS= 23 FUNCTION= 0.20069408E+01
# ITNS= 8 # EVALNS= 24 FUNCTION= 0.18900719E+01
# ITNS= 9 # EVALNS= 25 FUNCTION= 0.15198193E+01
# ITNS= 10 # EVALNS= 26 FUNCTION= 0.13677282E+01
# ITNS= 11 # EVALNS= 27 FUNCTION= 0.10138159E+01
# ITNS= 12 # EVALNS= 28 FUNCTION= 0.85555243E+00
# ITNS= 13 # EVALNS= 29 FUNCTION= 0.72980821E+00
# ITNS= 14 # EVALNS= 30 FUNCTION= 0.56827205E+00
# ITNS= 15 # EVALNS= 32 FUNCTION= 0.51492560E+00
# ITNS= 16 # EVALNS= 33 FUNCTION= 0.44735157E+00
# ITNS= 17 # EVALNS= 34 FUNCTION= 0.32320732E+00
# ITNS= 18 # EVALNS= 35 FUNCTION= 0.25737345E+00
# ITNS= 19 # EVALNS= 37 FUNCTION= 0.20997590E+00
# ITNS= 20 # EVALNS= 38 FUNCTION= 0.17693651E+00
# ITNS= 21 # EVALNS= 39 FUNCTION= 0.12203962E+00
# ITNS= 22 # EVALNS= 40 FUNCTION= 0.74170172E-01
# ITNS= 23 # EVALNS= 41 FUNCTION= 0.39149582E-01
# ITNS= 24 # EVALNS= 43 FUNCTION= 0.31218585E-01
# ITNS= 25 # EVALNS= 44 FUNCTION= 0.25947951E-01
# ITNS= 26 # EVALNS= 45 FUNCTION= 0.12625925E-01
# ITNS= 27 # EVALNS= 46 FUNCTION= 0.78500621E-02
# ITNS= 28 # EVALNS= 47 FUNCTION= 0.45955069E-02
# ITNS= 29 # EVALNS= 48 FUNCTION= 0.15429037E-02
# ITNS= 30 # EVALNS= 49 FUNCTION= 0.62955730E-03
# ITNS= 31 # EVALNS= 50 FUNCTION= 0.82553088E-04
# ITNS= 32 # EVALNS= 51 FUNCTION= 0.54429529E-05
# ITNS= 33 # EVALNS= 52 FUNCTION= 0.57958061E-07
# ITNS= 34 # EVALNS= 53 FUNCTION= 0.44057202E-10
# ITNS= 35 # EVALNS= 54 FUNCTION= 0.0
# ITNS= 35 # EVALNS= 54 FUNCTION= 0.0
B( 1)= 0.10000000E+01
B( 2)= 0.10000000E+01
# ITNS= 35 # EVALNS= 54 FUNCTION= 0.0
 Chapter 16

DESCENT TO A MINIMUM II:

CONJUGATE GRADIENTS

16.1. CONJUGATE GRADIENTS METHODS

On a small computer, the principal objection to the Nelder-Mead and variable
metric methods is their requirement for a working space proportional to n2 ,
where n is the number of parameters in the function to be minimised. The
parameters b and gradient g require only n elements each, so it is tempting to
consider algorithms which make use of this information without the requirement
that it be collected in a matrix. In order to derive such a method, consider once
again the quadratic form
S(b)=½b T Hb-c T b+(anyscalar) (15.11)
of which the gradient at b is
g= H b - c . (15.17)
Then if the search direction at some iteration j is t j , we have
y j =g j + l -g j =k jHt j (15.18)
where kj is the step-length parameter.
If any initial step t1 is made subject only to its being ‘downhill’, that is
(16.1)
then the construction of search directions ti , i=1, 2, . . . , n, conjugate with respect
to the Hessian H, is possible via the Gram-Schmidt process (see Dahlquist and
Björck 1974, pp 201-4). That is to say, given an arbitrary new ‘downhill’
direction qi at step i, it is possible to construct, by choosing coefficients Zij, a
direction
(16.2)

such that
for j<i. (16.3)
This is achieved by applying to both sides of equation (16.2), giving
(16.4)
by substitution of the condition (16.3) and the assumed conjugacy of the tj , j = 1 ,
2, . . . , (i-1). Note that the denominator of (16.4) cannot be zero if H is positive
definite and tj is not null.
197
198 Compact numerical methods for computers
Now if q i is chosen to be the negative gradient
q i = -g i (16.5
and is substituted from (15.18), then we have

(16.6)
Moreover, if accurate line searches have been performed at each of the ( i -1)
previous steps, then the function S (still the quadratic form (15.11)) has been
minimised on a hyperplane spanned by the search directions tj , j=1, 2, . . . ,
(i-l), and gi is orthogonal to each of these directions. Therefore, we have
z i j=0 for j<(i- 1 ) (16.7)
(16.8)
Alternatively, using

(16.9)

which is a linear combination of gj , j=1, 2, . . . , (i-1), we obtain

(16.10)
(16.11)
by virtue of the orthogonality mentioned above.
As in the case of variable metric algorithms, the formulae obtained for
quadratic forms are applied in somewhat cavalier fashion to the minimisation of
general nonlinear functions. The formulae (16.8), (16.10) and (16.11) are now no
longer equivalent. For reference, these will be associated with the names: Beale
(1972) and Sorenson (1969) for (16.8); Polak and Ribiere (1969) for (16.10); and
Fletcher and Reeves (1964) for (16.11). All of these retain the space-saving
two-term recurrence which makes the conjugate gradients algorithms so frugal of
storage.
In summary, the conjugate gradients algorithm proceeds by setting
t 1 = -g(b 1 ) (16.12)
and
t j =z i, i - 1t i - 1 -g i (b i ) (16.13)
with
b j +l=b j +k jt j (16.14)
where kj is determined by a linear search for a ‘minimum’ of S(bj +kj tj ) with
respect to kj.

16.2. A PARTICULAR CONJUGATE GRADIENTS ALGORITHM

A program to use the ideas of the previous section requires that a choice be made
of (a) a recurrence formula to generate the search directions, and (b) a linear
search.
 Descent to a minimum II: conjugate gradients 199
Since the conjugate gradients methods are derived on the presumption that
they minimise a quadratic form in n steps, it is also necessary to suggest a method
for continuing the iterations after n steps. Some authors, for instance Polak and
Ribiere (1969), continue iterating with the same recurrence formula. However,
while the iteration matrix B in the variable metric algorithms can in a number of
situations be shown to tend towards the inverse Hessian H-1 in some sense, there
do not seem to be any similar theorems for conjugate gradients algorithms.
Fletcher and Reeves (1964) restart their method every (n+1) steps with
t 1 = -g 1 (16.15)
while Fletcher (1972) does this every n iterations. Powell (1975a, b) has some
much more sophisticated procedures for restarting his conjugate gradients
method. I have chosen to restart every n steps or whenever the linear search can
make no progress along the search direction. If no progress can be made in the
first conjugate gradient direction--that of steepest descent-then the algorithm is
taken to have converged.
The linear search used in the first edition of this book was that of §13.2. However,
this proved to work well in some computing environments but poorly in others. The
present code uses a simpler search which first finds an ‘acceptable point’ by stepsize
reduction, using the same ideas as discussed in §15.3. Once an acceptable point has
been found, we have sufficient information to fit a parabola to the projection of the
function on the search direction. The parabola requires three pieces of information.
These are the function value at the end of the last iteration (or the initial point), the
projection of the gradient at this point onto the search direction, and the new (lower)
function value at the acceptable point. The step length resulting from the quadratic
inverse interpolation is used to generate a new trial point for the function. If this
proves to give a point lower than the latest acceptable point, it becomes the starting
point for the next iteration. Otherwise we use the latest acceptable point, which is the
lowest point so far.
A starting step length is needed for the search. In the Newton and variable metric
(or quasi-Newton) methods, we can use a unit step length which is ideal for the
minimisation of a quadratic function. However, for conjugate gradients, we do not
have this theoretical support. The strategy used here is to multiply the best step
length found in the line search by some factor to increase the step. Our own usual
choice is a factor 1.7. At the start of the conjugate gradients major cycle we set the
step length to 1. If the step length exceeds 1 after being increased at the end of each
iteration, it is reset to 1.
If the choice of linear search is troublesome, that of a recurrence formula is
even more difficult. In some tests by the author on the 23-bit binary NOVA, the
Beale-Sorenson formula (16.8) in conjunction with the linear search chosen above
required more function and derivative evaluations than either formula (16.10) or
formula (16.11). A more complete comparison of the Polak-Ribiere formula
(16.10) with that of Fletcher-Reeves (16.11) favoured the former. However, it is
worth recording Fletcher’s (1972) comment: ‘I know of no systematic evidence
which indicates how the choice should be resolved in a general-purpose al-
gorithm.’ In the current algorithm, the user is given a choice of which approach
should be used.
200 Compact numerical methods for computers
In other sections, conjugate gradients algorithms specially adapted to particular
problems will be reported. It is unfortunate that the application to such problems
of the general-purpose minimisation algorithm proposed here and detailed in the
next section (problems such as, for instance, minimising the Rayleigh quotient to
find a matrix eigensolution) may show the method to be extremely slow to
converge.
A detail which remains to be dealt with is that the initial step length needs to be
established. The value
k=l (16.16)
is probably as good as any in the absence of other information, though Fletcher
and Reeves (1964) use an estimate e of the minimum value of the function in the
linear approximation
k= [e-S(b) ] /gT t. (16.17)
In any event, it is advisable to check that the step does change the parameters and
to increase k until they are altered. After a conjugate gradients iteration, the
absolute value of k can be used to provide a step length in the next search.

Algorithm 22. Function minimisation by conjugate gradients

procedure cgmin(n: integer; {the number of parameters in the
function to be minimised}
vax Bvec, X: rvector; {the parameter values on
input (Bvec) and output (X) from minmeth}
var Fmin: real; {‘minimum’ function value}
Workdata: probdata; {user defined data area}
var fail: boolean; {true if method has failed}
var intol: real); {user-initialized convergence
tolerance}
{alg22.pas == modified conjugate gradients function
minimisation method
Original method due to R. Fletcher & C M Reeves, Computer Journal,
vol 7, pp. 149-154, 1964
Copyright 1988 J.C.Nash
}
type
methodtype= (Fletcher_Reeves, Polak_Ribiere, Beale_Sorenson);
const
Maxparm = 25; { maximum allowed number of parameters in the
present code. May be changed by the user,
along with dependent constants below.}
stepredn = 0.2; {factor to reduce stepsize in line search}
acctol = 0.0001; {acceptable point tolerance -- see STEP 13}
reltest = 10.0; {to check equality of parameters -- see STEP 8}
var
accpoint : boolean; {to indicate an acceptable point}
c : rvector; {to store last gradient}
count : integer; {to check for parameter equality}
cycle : integer; {cycle count of cg process}
cyclimit : integer; {limit on cycles per major cg sweep}
 Descent to a minimum II: conjugate gradients 201
Algorithm 22. Function minimisation by conjugate gradients (cont.)
f : real; {temporary function value}
funcount : integer; {count of function evaluations}
g : rvector; {to hold gradient}
G1, G2 : real; {temporary working storage}
G3, gradproj : real; {temporary working storage}
gradcount : integer; {count of gradient evaluations}
i, j : integer; {working integers}
method : methodtype;
newstep : real; {interpolation steplength}
notcomp : boolean; {non-computability flag}
oldstep : real; {last stepsize used}
s : real; {inner product accumulator}
setstep : real; {to allow for adjustment of best step before
next iteration}
steplength: real; {linear search steplength}
t : r-vector; {to store working vector for line search}
tol : real; {convergence tolerance}
begin
writeln(‘alg22.pas -- Nash Algorithm 22 version 2 1988-03-24’);
writeln(’Conjugate gradients function minimiser’);
{method:=Fletcher-Reeves;} {set here rather than have an input}
writeln(‘Steplength saving factor multiplies best steplength found at the’);
writeln(‘end of each iteration as a starting value for next search’);
write(‘Enter a steplength saving factor (sugg. 1.7) -- setstep’);
readln(infile, setstep);
if infname<>’con’ then writeln(setstep);
write(‘Choose method (l=FR, 2=PR, 3=BS) ‘);
readln(infile, i); if infname<>’con’ then writeln(i);
case i of
1: method:=Fletcher_Reeves;
2: method:=Polak_Ribiere;
3: method:=Beale_Sorenson;
else halt;
end;
case method of
Fletcher_Reeves: writeln(‘Method: Fletcher Reeves*);
Polak_Ribiere: writeln(‘Method: Polak Ribiere’);
Beale_Sorenson: writeln(‘Method: Beale Sorenson’);
end;
fail:=false; {method has not yet failed!}
cyclimit:=n; {use n steps of cg before re-setting to steepest descent}
if intol<0.0 then intol:=Calceps; {allows machine to set a value}
tol:=intol*n*sqrt(intol); {gradient test tolerance}
{Note: this tolerance should properly be scaled to the problem at hand.
However, such a scaling presumes knowledge of the function and gradient
which we do not usually have at this stage of the minimisation.}
writeln(‘tolerance used in gradient test=‘, tol);
f:=fminfn(n, Bvec, Workdata, notcomp); {initial fn calculation} {STEP 1}
if notcomp then
begin
writeln(‘**** Function cannot be evaluated at initial parameters ****‘);
fail := true; {method has failed}
202 Compact numerical methods for computers
Algorithm 22. Function minimisation by conjugate gradients (cont.)
end
else {proceed with minimisation}
begin
Fmin:=f;{save the best value so far}
funcount:=1; {function count initialized to 1}
gradcount:=0; {initialise gradient count}
repeat {STEP 2: iteration for method -- terminates when no progress
can be made, and search is a steepest descent.}
for i:=1 to n do
begin
t[i]:=0.0; {to zero step vector}
c[i]:=0.0; {to zero ‘last’ gradient}
end;
cycle:=0; {STEP 3: main loop of cg process}
oldstep:=1.0; {initially a full step}
count:=0; {to ensure this is set < n}
repeat {until one cg cycle complete}
cycle:=cycle+1;
writeln(gradcount,’ ’, funcount,’ ’, Fmin);
write(‘parameters ’);
for i:=1 to n do
begin
write(Bvec[i]: 10:5,’ ’);
if (7 * (i div 7) = i) and (i<n) then writeln;
end;
writeln;
gradcount:=gradcount+1; {STEP 4: initialize gradient count to 0}
fmingr(n, Bvec, Workdata, g);
G1:=0.0; G2:=0.0; {STEP 5}
for i:=1 to n do
begin
X[i]:=Bvec[i];{save best parameters}
case method of
Fletcher-Reeves: begin
G1:=G1+sqr(g[i]); G2:=G2+sqr(c[i]);
end;
Polak_Ribiere : begin
G1:=G1-tg[i]*(g[i]-c[i]); G2:=G2+sqr(c[i]);
end;
Beale_Sorenson : begin
G1:=G1+g[i]*(g[i]-c[i]); G2:=G2+t[i]*(g[i]-c[i]);
end;
end; {case statement for method selection}
c[i]:=g[i];{save gradient}
end; {loop on i}
if G1>tol then {STEP 6: descent sufficient to proceed}
begin {STEP 7: generate direction}
if G2>0.0 then G3:=G1/G2 else G3:=1.0; {ensure G3 defined}
gradproj:=0.0; {STEP 8}
for i:=1 to n do
begin
t[i]:=t[i]*G3-g[i]; gradproj:=gradproj+t[i]*g[i];
 Descent to a minimum II: conjugate gradients 203
Algorithm 22. Function minimisation by conjugate gradients (cont.)
end;
steplength:=oldstep; {STEP 9}
{STEP 10: step along search direction}
accpoint:=false; {don’t have a good point yet}
repeat {line search}
count:=0; {to count unchanged parameters}
for i:=1 to n do
begin
Bvec[i]:=X[i]+steplength*t[i];
if (reltest+X[i])=(reltest+Bvec[i]) then count:=count+1;
end; {loop on i}
if count<n then {STEP 11} {main convergence test}
begin {STEP 12} {can proceed with linear search}
f:=fminfn(n, Bvec, Workdata, notcomp); {function calculation}
funcount:=funcount+1;
accpoint:=(not notcomp) and
(f<=Fmin+gradproj*steplength*acctol);
{STEP 13: a point is acceptable only if function is computable
(not notcomp) and it satisfies the acceptable point criterion}
if not accpoint then
begin
steplength:=steplength*stepredn; write(‘*’);
end;
end; {compute and test for linear search}
until (count=n) or accpoint; {end of loop for line search}
if count<n then {STEP 14}
begin {replacements for STEPS 15 onward}
newstep:=2*((f-Fmin)-gradproj*steplength);
{quadratic inverse interpolation}
if newstep>0 then
begin {cacl interp}
newstep:=-gradproj*sqr(steplength)/newstep;
for i:=1 to n do
begin
Bvec[i]:=X[i]+newstep*t[i];
end; {no check yet on change in parameters}
Fmin:=f; {save new lowest point}
f:=fminfn(n, Bvec, Workdata, notcomp);
funcount:=funcount+1;
if f<Fmin then
begin
Fmin:=f; write(‘ i< ’);
end
else {reset to best Bvec}
begin
write(‘ i> ’);
for i:=1 to n do Bvec[i]:=X[i]+steplength*t[i];
end;
end; {interpolation}
end; {if count < n}
end; {if G1>tol}
oldstep:=setstep*steplength; {a heuristic to prepare next iteration}
204 Compact numerical methods for computers
Algorithm 22. Function minimisation by conjugate gradients (cont.)
if oldstep>1.0 then oldstep:=1.0; {with a limitation to prevent too
large a step being taken. This strategy follows Nash &
Walker-Smith in multiplying the best step by 1.7 and then
limiting the resulting step to length = 1}
until (count=n) or (G1<=tol) or (cycle=cyclimit);
{this ends the cg cycle loop}
until (cycle=l) and ((count=n) or (G1<=tol));
{this is the convergence condition to end loop at STEP 2}
end; {begin minimisation}
writeln(‘Exiting from Alg22.pas conjugate gradients minimiser’);
writeln(‘ ’, funcount, ’ function evaluations used’);
writeln(‘ ’, gradcount, ’ gradient evaluations used’);
end; {alg22.pas == cgmin}

Example 16.1. Conjugate gradients minimisation

In establishing a tentative regional model of hog supply in Canada, Dr J J
Jaffrelot wanted to reconcile the sum of supply by region for a given year (an
annual figure) with the sum of quarterly supply figures (not reported by regions!).
The required sum can, by attaching minus signs, be written

where the bj are the parameters which should give T=0 when summed as shown
with the weights w. Given wj, j=1, 2, . . . , n, T can easily be made zero since
there are (n-1) degrees of freedom in b. However, some degree of confidence
must be placed in the published figures, which we shall call pj , j=1, 2, . . . , n.
Thus, we wish to limit each bj so that
| b j-p j| <d j for j=1, 2, . . . , n
where dj is some tolerance. Further, we shall try to make b close to p by
minimising the function

The factor 100 is arbitrary. Note that this is in fact a linear least-squares problem,
subject to the constraints above. However, the conjugate gradients method is
quite well suited to the particular problem in 23 parameters which was presented,
since it can easily incorporate the tolerances dj by declaring the function to be ‘not
computable’ if the constraints are violated. (In this example they do not in fact
appear to come into play.) The output below was produced on a Data General
ECLIPSE operating in six hexadecimal digit arithmetic. Variable 1 is used to hold
the values p, variable 2 to hold the tolerances d and variable 3 to hold the weights
w. The number of data points is reported to be 24 and a zero has been appended
 Descent to a minimum II: conjugate gradients 205
to each of the above-mentioned variables to accommodate the particular way in
which the objective function was computed. The starting values for the parame-
ters b are the obvious choices, that is, the reported values p. The minimisation
program and data for this problem used less than 4000 bytes (characters) of
memory.
*
* NEW
* ENTER”JJJRUN”
* RUN
12 7 1978 9 15 2
NCG JULY 26 77
CG + SUCCESS FAILURE
DATA FILE NAME ? D16. 12
# OF VARIABLES 3
# DATA POINTS 24
# OF PARAMETERS 23
ENTER VARIABLES
VARIABLE 1 - COMMENT - THE PUBLISHED VALUES P
167.85 .895 167.85 .895 -99.69
167.85 .895 -74.33 167.85 .895
-4.8 -1.03 -1 3.42 -65.155
-.73 -.12 -20.85 1.2 -2.85
31.6 -20.66 -8.55 0
VARIABLE 2 - COMMENT -THE TOLERANCES D
65.2 5.5E-02 65.2 5.5E-02 20
65.2 5.5E-02 19.9 65.2 5.5E-02
1.6 .36 .34 1.5 10.185
.51 .26 9.57 .27 .56
14.7 3.9 4.8 0
VARIABLE 3 - COMMENT -THE WEIGHTS W
1 1309.67 1 1388.87 1
1 1377.69 1 1 1251.02
15 119.197 215 29.776 15
806.229 1260 23.62 2761 2075
29.776 33.4 51.58 0
ENTER STARTING VALUES FOR PARAMETERS
B( 1 )= 167.85
B( 2 )= .895
B( 3 )= 167.85
B( 4 )= .895
B( 5 )=-99.69
B( 6 )= 167.85
B( 7 )= .895
B( 8 )=-74.33
B( 9 )= 167.55
B( 10 )= .895
B( 11 )=-4.8
B( 12 )=-1.03
B( 13 )=-1
B( 14 )= 3.42
B( 15 )=-67.155
B( 16 )=-.73
B( 17 )=-.12
B( 18 )=-20.55
B( 19 )= 1.2
B( 20 )=-2.35
B( 21 )= 31.6
B( 22 )=-20.66
B( 23 )=-9.55
STEPSIZE= 1
0 1 772798
1 21 5.76721E-04
206 Compact numerical methods for computers
2 31 5.76718E-04
3 31 5.76718E-04
4 42 5.76716E-04
5 42 5.76716E-04
6 45 5.76713E-04
7 45 5.76713E-04
8 48 5.76711E-04
9 48 5.76711E-04
CONVERGED TO 5.76711E-04 # lTNS= 10 # EVALS= 50
# EFES= 290
B( 1 )= 167.85 G( 1 )= .148611
B( 2 )= .900395 G( 2 )= 194.637
B( 3 )= 167.85 G( 3 )= .148611
B( 4 )= .900721 G( 4 )= 206.407
B( 5 )=-99.69 G( 5 )= .148626
B( 6 )= 167.85 G( 6 )= .145611
B( 7 )= .900675 G( 7 )= 204.746
B( 8 )=-74.33 G( 8 )= .148626
B( 9 )= 167.85 G( 9 )= .148611
B( 10 )= .900153 G( 10 )= 185.92
B( 11 )=-4.79994 G( 11 )= 2.22923
B( 12 )=-1.02951 G( 12 )= 17.7145
B( 13 )=-.999114 G( 13 )= 31.9523
B( 14 )= 3.42012 G( 14 )= 4.42516
B( 15 )=-65.1549 G( 15 )= 2.22924
B( 16 )=-.726679 G( 16 )= 119.818
B( 17 )=-.114509 G( 17 )= 157.255
B( 19 )=-20.8499 G( 18 )= 3.5103
B( 19 )= 1.21137 G( 19 )= 410.326
B( 20 )=-2.84145 G( 20 )= 308.376
B( 21 )= 31.6001 G( 21 )= 4.42516
B( 22 )=-20.6598 G( 22 )= 4.36376
B( 23 )=-8.54979 G( 23 )= 7.66536
STOP AT 0911
*SIZE
USED: 3626 BYTES
LEFT: 5760 BYTES
*

An earlier solution to this problem, obtained using a Data General NOVA

operating in 23 binary digit arithmetic, had identical values for the parameters B
but quite different values for the gradient components G. The convergence
pattern of the program was also slightly different and had the following form:

0 1 772741
1 21 5.59179E-4
2 22 5.59179E-4
CONVERGED TO 5.59179E-4 # ITNS= 3 # EVALS= 29

In the above output, the quantities printed are the number of iterations
(gradient evaluations), the number of function evaluations and the lowest function
value found so far. The sensitivity of the gradient and the convergence pattern to
relatively small changes in arithmetic is, in my experience, quite common for
algorithms of this type.
 Chapter 17

MINIMISING A NONLINEAR SUM OF SQUARES

17.1. INTRODUCTION
The mathematical problem to be considered here is that of minimising
(17.1)
with respect to the parameters xj, j=1, 2, . . . , n (collected for convenience as the
vector x), where at least one of the functions fi(x) is nonlinear in x. Note that by
collecting the m functions fi(x), i=1, 2, . . . , m, as a vector f, we get
S(x )=f Tf . (17.2)
The minimisation of a nonlinear sum-of-squares function is a sufficiently wide-
spread activity to have developed special methods for its solution. The principal
reason for this is that it arises whenever a least-squares criterion is used to fit a
nonlinear model to data. For instance, let yi represent the weight of some
laboratory animal at week i after birth and suppose that it is desired to model this
by some function of the week number i, which will be denoted y( i, x), where x is
the set of parameters which will be varied to fit the model to the data. If the
criterion of fit is that the sum of squared deviations from the data is to be
minimised (least squares) then the objective is to minimise (17.1) where
f i(x) =y(i,x) -y i (17.3)
or, in the case that confidence weightings are available for each data point,
f i(x)=[y(i,x) -y i]wi (17.4)
where wi, i=1, 2, . . . , m, are the weightings. As a particular example of a growth
function, consider the three-parameter logistic function (Oliver 1964)
y(i,x)=y(i,x 1 ,x 2 ,x 3 ) =x i/[1+exp( x 2 +i x3 ) ] . (17.5)
Note that the form of the residuals chosen in (17.3) and (17.4) is the negative
of the usual ‘actual minus fitted’ used in most of the statistical literature. The
reason for this is to make the derivatives of fi (x) coincide with those of y(i,x).
The minimisation of S(x) could, of course, be approached by an algorithm for
the minimisation of a general function of n variables. Bard (1970) suggests that
this is not as efficient as methods which recognise the sum-of-squares form of
S(x), though more recently Biggs (1975) and McKeown (1974) have found
contrary results. In the paragraphs below, algorithms will be described which take
explicit note of the sum-of-squares form of S(x), since these are relatively simple
and, as building blocks, use algorithms for linear least-squares computations
which have already been discussed in earlier chapters.
207
208 Compact numerical methods for computers
17.2. TWO METHODS
Almost immediately two possible routes to minimising S( x) suggest themselves.
The Cauchy steepest descents method
Find the gradient 2υ(x) of S(x) and step downhill along it. (The reason for the
factor 2 will become apparent shortly.) Suppose that t represents the step length
along the gradient, then for some t we have
S ( x- tv ) <S ( x) (17.6)
except at a local minimum or a saddle point. The steepest descents method
replaces x by (x-tv) and repeats the process from the new point. The iteration is
continued until a t cannot be found for which (17.6) is satisfied. The method,
which was suggested by Cauchy (1848), is then taken to have converged. It can be
shown always to converge if S(x) is convex, that is, if
S (c x 1 +(1-c )x 2 )<c S(x 1 )+(1-c)S(x 2 ) (17.7)
for 0<c<1. Even for non-convex functions which are bounded from below, the
steepest descents method will find a local minimum or saddle point. All the
preceding results are, of course, subject to the provision that the function and
gradient are computed exactly (an almost impossible requirement). In practice,
however, convergence is so slow as to disqualify the method of steepest descents
on its own as a candidate for minimising functions.
Often the cause of this slowness of convergence is the tendency of the method
to take pairs of steps which are virtually opposites, and which are both essentially
perpendicular to the direction in which the minimum is to be found. In a
two-parameter example we may think of a narrow valley with the minimum
somewhere along its length. Suppose our starting point is somewhere on the side
of the valley but not near this minimum. The gradient will be such that the
direction of steepest descent is towards the floor of the valley. However, the step
taken can easily traverse the valley. The situation is then similar to the original
one, and it is possible to step back across the valley almost to our starting point
with only a very slight motion along the valley toward the solution point. One can
picture the process as following a path similar to that which would be followed by
a marble or ball-bearing rolling over the valley-shaped surface.
To illustrate the slow convergence, a modified version of steepest descents was
programmed in BASIC on a Data General NOVA minicomputer having machine
precision 2-22. The modification consisted of step doubling if a step is successful.
The step length is divided by 4 if a step is unsuccessful. This reduction in step size
is repeated until either a smaller sum of squares is found or the step is so small
that none of the parameters change. As a test problem, consider the Rosenbrock
banana-shaped valley:

starting with
S(-l·2,1)=24·1999
 Minimising a nonlinear sum of squares 209
(as evaluated). The steepest descents program above required 232 computations
of the derivative and 2248 evaluations of S(x) to find
S(1·00144, 1·0029)=2·1×10-6.
The program was restarted with this point and stopped manually after 468
derivative and 4027 sum-of-squares computations, where
S(1·00084, 1·00168)=7·1×10-7.
By comparison, the Marquardt method to be described below requires 24
derivative and 32 sum-of-squares evaluations to reach
S(1,1)=1·4×10 - 1 4 .
(There are some rounding errors in the display of x1, x2 or in the computation of
S(x), since S(1,1)=0 is the solution to the Rosenbrock problem.)
The Gauss-Newton method
At the minimum the gradient v(x) must be null. The functions vi (x), j=1,
2, . . . , n, provide a set of n nonlinear functions in n unknowns x such that
v (x)= 0 (17.8)
the solution of which is a stationary point of the function S(x), that is, a local
maximum or minimum or a saddle point, The particular form (17.1) or (17.2) of
S(x) gives gradient components

(17.9)

which reduces to

(17.10)
or
v = J Tf (17.11)
by defining the Jacobian matrix J by
(17.12)
Some approximation must now be made to simplify the equations (17.8).
Consider the Taylor expansion of vj (x) about x

(17.13)

If the terms in q2 (that is, those involving qkqj for k, j=1, 2, . . . , n) are assumed
to be negligible and v j (x+q) is taken as zero because it is assumed to be the
solution, then

(17.14)
210 Compact numerical methods for computers
for each j=1, 2, . . . , n. From (17.10) and (17.12), therefore, we have

(17.15)

To apply the Newton-Raphson iteration (defined by equation (15.9)) to the

solution of (17.8) thus requires the second derivatives of f with respect to the
parameters, a total of mn2 computations. On the grounds that near the minimum
the functions should be ‘small’ (a very cavalier assumption), the second term in
the summation (17.15) is neglected, so that the partial derivatives of v are
approximated by the matrix JTJ, reducing (17.14) to
JT Jq = - v =- JTf . (17.16)
These are simply normal equations for a linearised least-squares problem
evaluated locally, and the Gauss-Newton iteration proceeds by replacing x by
(x+q) and repeating until either q is smaller than some predetermined tolerance
or
S (x+q )>S(x). (17.17)

17.3. HARTLEY’S MODIFICATION

As it has been stated, the Gauss-Newton iteration can quite easily fail since the
second term in the summation (17.15) is often not negligible, especially in the
case when the residuals f are large. However, if instead of replacing x by (x+q)
we use (x+tq), where t is a step-length parameter, it is possible to show that if J
is of full rank (JTJ is positive definite and hence non-singular), then this modified
Gauss-Newton algorithm always proceeds towards a minimum. For in this case, we
have
q = - (JT J) - 1JTf (17.18)
so that the inner product between q and the direction of the steepest descent
- JT f is
- qTv = f TJ(JTJ) - 1JTf >0 (17.19)
since (JTJ)-1 is positive definite by virtue of the positive definiteness of J T J. Thus
the cosine of the angle between q and -v is always positive, guaranteeing that the
search is downhill. In practice, however, angles very close to 90° are observed,
which may imply slow convergence.
The modified Gauss-Newton procedure above has been widely used to mini-
mise sum-of-squares functions (Hartley 1961). Usually the one-dimensional search
at each iteration is accomplished by fitting a quadratic polynomial to the sum-of-
squares surface along the search direction and evaluating the function at the
estimated minimum of this quadratic. This requires at least three sum-of-squares
function evaluations per iteration and, furthermore, the apparent simplicity of this
parabolic inverse interpolation to accomplish a linear search when stated in words
hides a variety of strategems which must be incorporated to prevent moves either
in the wrong direction or to points where S(x+q)>S(x). When the function is
 Minimising a nonlinear sum of squares 211
sufficiently well behaved for the unmodified Gauss-Newton algorithm to work
successfully, the linear search introduces some waste of effort. Furthermore, when
there are large differences in scale between the elements of the Jacobian J and/or
it is difficult to evaluate these accurately, then the condition of J T J may deterior-
ate so that positive definiteness can no longer be guaranteed computationally and
the result (17.19) is inapplicable. Nevertheless, I have found that a carefully
coded implementation of Hartley’s (1961) ideas using the Choleski decomposition
and back-solution for consistent (but possibly singular) systems of linear equations
is a very compact and efficient procedure for solving the nonlinear least-squares
problem. However, it has proved neither so simple to implement nor so generally
reliable as the method which follows and, by virtue of its modifications to handle
singular JTJ, no longer satisfies the conditions of the convergence result (17.19).

17.4. MARQUARDT’S METHOD

The problems of both scale and singularity of J T J are attacked simultaneously by
Marquardt (1963). Consider solutions q to the equations
( J TJ+e 1) q=-JTf (17.20)
where e is some parameter. Then as e becomes very large relative to the norm of
JTJ, q tends towards the steepest descents direction, while when e is very small
compared to this norm, the Gauss-Newton solution is obtained. Furthermore, the
scaling of the parameters
x' =Dx (17.21)
where D is a diagonal matrix having positive diagonal elements, implies a
transformed Jacobian such that
J ' =JD - 1 (17.22)
and equations (17.20) become
[(J' ) TJ'+ e1]q'=-( J') Tf (17.23a)
=( D - 1JTJD - 1 + e1)Dq = - D- 1JTf (17.23b)
or
(JTJ+eD 2 ) q= - JTf (17.24)
so that the scaling may be accomplished implicitly by solving (17.24) instead of
(17.23 a).
Marquardt (1963) and Levenberg (1944) have suggested the scaling choice
(17.25)
T
However, to circumvent failures when one of the diagonal elements of J J is zero,
I prefer to use
(17.26)
where f is some number chosen to ensure the scale is not too small (see Nash
1977). A value of f=1 seems satisfactory for even the most pathological
problems. The matrix JTJ+e D2 is always positive definite, and by choosing e
212 Compact numerical methods for computers
large enough can, moreover, be made computationally positive definite so that the
simplest forms of the Choleski decomposition and back-solution can be employed.
That is to say, the Choleski decomposition is not completed for non-positive
definite matrices. Marquardt (1963) suggests starting the iteration with e=0·1,
reducing it by a factor of 10 before each step if the preceding solution q has
given
S(x+ q) <S( x)
and x has been replaced by (x+q). If
S(x+q)> S (x)
then e is increased by a factor of 10 and the solution of equations (17.24)
repeated. (In the algorithm below, e is called lambda.)

17.5. CRITIQUE AND EVALUATION

By and large, this procedure is reliable and efficient. Because the bias e is reduced
after each successful step, however, there is a tendency to see the following
scenario enacted by a computer at each iteration, that is, at each evaluation of J:
(i) reduce e, find S (x+q)>S(x);
(ii) increase e, find S(x+q)<S(x), so replace x by (x+q ) and proceed to (i).
This procedure would be more efficient if e were not altered. In other examples
one hopes to take advantage of the rapid convergence of the Gauss-Newton part
of the Marquardt equations by reducing e, so a compromise is called for. I retain
10 as the factor for increasing e, but use 0·4 to effect the reduction. A further
safeguard which should be included is a check to ensure that e does not approach
zero computationally. Before this modification was introduced into my program,
it proceeded to solve a difficult problem by a long series of approximate
Gauss-Newton iterations and then encountered a region on the sum-of-squares
surface where steepest descents steps were needed. During the early iterations e
underflowed to zero, and since JT J was singular, the program made many futile
attempts to increase e before it was stopped manually.
The practitioner interested in implementing the Marquardt algorithm will find
these modifications included in the description which follows.

Algorithm 23. Modified Marquardt method for minimising a nonlinear sum-of-squares

function
procedure modmrt( n : integer; {number of residuals and number of parameters}
var Bvec : rvector; {parameter vector}
var X : rvector; {derivatives and best parameters}
var Fmin : real; {minimum value of function}
Workdata:probdata);
{alg23.pas == modified Nash Marquardt nonlinear least squares minimisation
method.
Copyright 1988 J.C.Nash
}
var
 Minimising a nonlinear sum of squares 213
Algorithm 23. Modified Marquardt method for minimising a nonlinear sum-of-squares
function (cont.)
a, c: smatvec;
delta, v : rvector;
dec, eps, inc, lambda, p, phi, res : real;
count, i, ifn, igrad, j, k, nn2, q : integer;
notcomp, singmat, calcmat: boolean;
begin
writeln(‘alg23.pas -- Nash Marquardt nonlinear least squares’);
with Workdata do
begin {STEP 0 partly in procedure call}
if nlls = false then halt; {cannot proceed if we do not have a nonlinear
least squares problem available}
Fmin:=big; {safety setting of the minimal function value}
inc:=10.0; {increase factor for damping coefficient lambda}
dec:=0.4; {decrease factor for damping coefficient lambda}
eps:=calceps; {machine precision}
lambda:=0.0001; {initialize damping factor}
phi:=1.0; {set the Nash damping factor}
ifn:=0; igrad:=0; {set the function and gradient evaluation counts}
calcmat:=true; {to force calculation of the J-transpose * J matrix and
J-transpose * residual on the first iteration}
nn2:=(n*(n+l)) div 2; {elements in the triangular form of the inner
product matrix -- ensure this is an integer}
p:=0.0; {STEP 1}
for i:=1 to m do
begin
res:-lllres(i, n, Bvec, notcomp); {the residual}
{writeln(‘res[‘,i,’]=’,res);
if notcomp then halt; {safety check on initial evaluation}
p:=p+res*res; {sum of squares accumulation}
end;
ifn:=ifn+1; {count the function evaluation}
Fmin:=p; {to save best sum of squares so far}
count:=0; {to avoid convergence immediately}
{STEP 2}
while count<n do
begin {main Marquardt iteration}
{NOTE: in this version we do not reduce the damping parameter here,
The structure of Pascal lends itself better to adjusting the damping
parameter below.}
if calcmat then
begin {Compute sum of squares and cross-products matrix}
writeln(igrad,’ ’,ifn,’ sum of squares=’,Fmin);
for i:=1 to n do
begin
write(Bvec[i]:10:fi,’ ’);
if (7 * (i div 7) = i) and (i<r) then writeln;
end; {loop on i}
writeln;
igrad:=igrad+1; {STEP 3}
for j:=1 to nn2 do a[j]:=0.0;
for j:=1 to n do v[j]:=0.0;
for i:=1 to m do {STEP 4}
214 Compact numerical methods for computers
Algorithm 23. Modified Marquardt method for minimising a nonlinear sum-of-squares
function (cont.)
begin
nljac(i, n, Bvec, X); {puts i’th row of Jacobian in X}
res:=nlres(i, n, Bvec, notcomp); {This calculation is not really
necessary. The results of the sum of squares calculation
can be saved in a residual vector to avoid the
recalculation. However, this way saves storing a possibly
large vector. NOTE: we ignore notcomp here, since the
computation of the residuals has already been proven
possible at STEP 1.}
for j:=1 to n do
begin
v[j]:=vu[j]+X[j]*res; {to accumulate the gradient}
q:=(j*(j-l)) div 2; {to store the correct position in the
row-order vector form of the lower triangle of a symmetric
matrix}
for k:=1 to j do a[q+k]:=a[q+k]+X[j]*X[k];
end; {loop on j}
end; {loop on i}
for j:=1 to nn2 do c[j]:=a[j]; {STEP 5 -- copy a and b}
for j:=1 to n do X[j]:=Bvec[j]; {to save the best parameters}
end; {if calcmat}
writeln(‘LAMDA=’,lambda:8); {STEP 6}
for j:=1 to n do
begin
q:=(i*(j+l)) div 2;
a[q]:=c[q]*(1.0+lambda)+phi*lambda; {damping added}
delta[j]:=-v[j]; {to set RHS in equations 17.24}
if j>1 then
for i:=1 to (j-1) do a[q-i]:=c[q-i];
end; {loop on j}
notcomp:=false; {to avoid undefined value}
Choldcmp(n, a, singmat); {STEP 7 -- Choleski factorization}
if (not singmat) then {matrix successfully decomposed}
begin {STEP 8 -- Choleski back-substitution}
Cholback(n, a, delta); {delta is the change in the parameters}
count:=0; {to count parameters unchanged in update}
for i:=1 to n do {STEP 9}
begin
Bvec[i]:=X[i]+delta[i]; {new = old + update}
if (reltest+Bvec[i])=(reltest+X[i]) then count:=count+1;
{Here the global constant reltest is used to test for the
equality of the new and old parameters.}
end; {loop on i over parameters)
if count<n then {STEP 10: parameters have been changed}
begin {compute the sum of squares, checking computability}
p:=0.0; i:=0; {initialization}
repeat
i:=i+1; res:=nlres(i,n,Bvec,notcomp);
if (not notcomp) then p:=p+res*res;
until notcomp or (i>=n);
ifn:=ifn+1; {count the function evaluation}
end; {if count<n}
 Minimising a nonlinear sum of squares 215
Algorithm 23. Modified Marquardt method for minimising a nonlinear sum-of-squares
function (cont.)
end; {if not singmat}
if count<n then
if (not singmat) and (not notcomp) and (p<Fmin) then
begin {successful in reducing sum of squares}
lambda:=lambda*dec; {to decrease the damping parameter}
Fmin:=p; {to save best sum of squares so far}
calcmat:=true; {to perform new iteration}
end
else {somehow have not succeeded in reducing sum of
squares: matrix is singular, new point is not
a feasible set of parameters, or sum of squares
at new point not lower}
begin
lambda:=lambda*inc; {to increase the damping parameter}
if lambdaceps*eps then lambda:=eps; {safety check}
calcmat:=false; {since we simply renew search from the same
point in the parameter space with new search step}
end; {adjustment of damping factor}
{This also ends ‘if count<n’}
end; {while count<n}
end; {with Workdata}
end; {alg23.pas == modmrt}

17.6. RELATED METHODS

Fletcher (1971) has proposed a Marquardt method in which the bias e (lambda) is
computed on the basis of some heuristic rules rather than adjusted arbitrarily. His
program, incorporated in the Harwell and NAG libraries, has had widespread
usage and seems highly reliable. On straightforward problems I have found it very
efficient, and in terms of evaluations of J and S(b) generally better than a
FORTRAN version of algorithm 23 even on difficult problems. However, in a small
sample of runs, the cost of running the Fletcher program was higher than that of
running the FORTRAN algorithm 23 (Nash 1977).
Jones (1970) uses an explicit search along spirals between the Gauss-Newton
and steepest descents directions. He reports very favourable performance for this
procedure and some of my colleagues who have employed it speak well of it.
Unfortunately, it does not seem possible to make it sufficiently compact for a
‘small’ computer.
Since the first edition was published, algorithm 23 has proved to be highly reliable.
Nevertheless, I have at times been interested in using other approaches to minimising
a nonlinear sum of squares. In LEQB05 (Nash 1984b), the singular-value decompo-
sition is used to solve the Gauss-Newton linear least-squares problem of equation
(17.16) without the formation of the Jacobian inner-products matrix. In Nash and
Walker-Smith (1987), we added the facility to impose bounds constraints on the
parameters. We also considered changing the method of solving equation (17.16)
from the current Choleski method to a scaled Choleski method, but found that this
change slowed the iterations.
216 Compact numerical methods for computers
Example 17.1. Marquardt’s minimisation of a nonlinear sum of squares
The following output from a Data General NOVA (machine precision = 2-22)
shows the solution of the problem stated in example 12.2 from the starting point
b(0) = (200, 30, -0·4)T. The program which ran the example below used a test within
the function (residual) subroutine which set a flag to indicate the function was not
computable if the argument of the exponential function within the expression for the
logistic model exceeded 50. Without such a test, algorithm 23 (and indeed the other
minimisers) may fail to converge to reasonable points in the parameter space.
NEW
LOAD ENHMRT
LOAD ENHHBS
RUN
ENHMRT FEB 16 76
REVISED MARQUARDT
# OF VARIABLES ? 1
# OF DATA POINTS ? 12
# OF PARAMETERS ? 3
ENTER VARIABLES
VARIABLE 1 :
? 5.308 ? 7.24 ? 9.638 ? 12.866 ? 17.609
? 23.192 ? 31.443 ? 38.558 ? 50.156 ? 62.948
? 75.995 ? 91.972
ENTER STARTING VALUES FOR PARAMETERS
B( 1 )=? 200
B( 3 )= ? 30
B( 3 )= -.4
ITN 1 SS= 23586.3
LAMBDA= .00004
ITN 2 SS= 327.692
LAMBDA= .000016
ITN 3 SS= 51.1076
LAMBDA= 6.4E-6
ITN 4 SS= 2.65555
LAMBDA= 2.56E-6
ITN 5 SS= 2.58732
LAMBDA= 1.024E-6
ITN 6 SS= 2.58727
LAMBDA= 4.096E-7
LAMBDA= 4.096E-6
LAMBDA= 4.096E-5
LAMBDA= 4.096E-4
LAMBDA= .004096
ITN 7 SS= 2.58726
LAMBDA= 1.6384E-3
LAMBDA= .016384
CONVERGED TO SS= 2.58726 # ITNS= 7 # EVALNS= 12
SIGMA?2= .287473
B( 1 )= 196.186 STD ERR= 11.3068 GRAD( 1 )= -7.18236E-6
B( 2 )= 49.0916 STD ERR= 1.68843 GRAD( 2 )= 1.84178E-5
B( 3 )= -.31357 STD ERR= 6.8632E-3 GRAD( 3 )= 8.48389E-3
RESIDUALS
1.18942E-2 -3.27625E-2 9.20258E-2 .208776 .392632
-5.75943E-2 -1.10573 .71579 -.107643 -.348396
.652573 -.287567
The derivatives in the above example were computed analytically. Using
 Minimising a nonlinear sum of squares 217
numerical approximation of the Jacobian as in §18.2 gives, from the same
starting point,
b*=(196·251,49·1012,-0·313692)T
with S( b*)=2·6113 in 7 iterations and 16 function evaluations. By comparison, if
the starting point is
b (0)=(1, 1, 1)T S(b (0))=24349·5
then using analytic derivatives yields
b*=(196·151,49·0876,-0·313589)T
with S( b*)=2·58726 in 19 iterations and 33 evaluations, while numerically
approximated derivatives give
b*=(194·503,48·8935,-0·314545)T
with S( b*)=2·59579 in 20 iterations and 36 evaluations.
 Chapter 18

LEFT-OVERS

18.1. INTRODUCTION
This chapter is entitled ‘left-overs’ because each of the topics-approximation
of derivatives, constrained optimisation and comparison of minimisation
algorithms-has not so far been covered, though none is quite large enough in
the current treatment to stand as a chapter on its own. Certainly a lot more could
be said on each, and I am acutely aware that my knowledge (and particularly my
experience) is insufficient to allow me to say it. As far as I am aware, very little
work has been done on the development of compact methods for the mathemati-
cal programming problem, that is, constrained minimisation with many con-
straints. This is a line of research which surely has benefits for large machines, but
it is also one of the most difficult to pursue due to the nature of the problem. The
results of my own work comparing minimisation algorithms are to my knowledge
the only study of such methods which has been made on a small computer. With
the cautions I have given about results derived from experiments with a single
system, the conclusions made in §18.4 are undeniably frail, though they are for
the most part very similar to those of other workers who have used larger
computers.

18.2. NUMERICAL APPROXIMATION OF DERIVATIVES

In many minimisation problems, the analytic computation of partial derivatives is
impossible or extremely tedious. Furthermore, the program code to compute
(18.1)
in a general unconstrained minimisation problem or
(18.2)
in a nonlinear least-squares problem may be so long as to use up a significant
proportion of the working space of a small computer. Moreover, in my experience
9 cases out of 10 of ‘failure’ of a minimisation program are due to errors in the
code used to compute derivatives. The availability of numerical derivatives
facilitates a check of such possibilities as well as allowing programs which require
derivatives to be applied to problems for which analytic expressions for deriva-
tives are not practical to employ.
In the literature, a great many expressions exist for numerical differentiation of
functions by means of interpolation formulae (see, for instance, Ralston 1965).
However, in view of the large number of derivative calculations which must be
218
 Left-overs 219
made during the minimisation of a function, these are not useful in the present
instance. Recall that
(18.3)

where ej is the jth column of the unit matrix of order n (b is presumed to have n
elements). For explanatory purposes, the case n=1 will be used. In place of the
limit (18.3), it is possible to use the forward difference
D= [ S(b+h )- S(b)]/ h (18.4)
for some value of h.
Consider the possible sources of error in using D.
(i) For h small, the discrete nature of the representation of numbers in the
computer causes severe inaccuracies in the calculation of D. The function S is
continuous; its representation is not. In fact it will be a series of steps. Therefore,
h cannot be allowed to be small. Another way to think of this is that since most of
the digits of b are the same as those of (b+h), any function S which is not varying
rapidly will have similar values at b and (b+h), so that the expression (18.4)
implies a degree of digit cancellation causing D to be determined inaccurately.
(ii) For h large, the line joining the points (b , S(b)) and (b+h, S(b+h)) is no
longer tangential to the curve at the former. Thus expression (18.4) is in error due
to the nonlinearity of the function. Even worse, for some functions there may be
a discontinuity between b and (b+h). Checks for such situations are expensive of
both human and computer time. The penalty for ignoring them is unfortunately
more serious.
As a compromise between these extremes, I suggest letting
(18.5)
where ε is the machine precision. The parameter has once more been given a
subscript to show that the step taken along each parameter axis will in general be
different. The value for h given by (18.5) has the pleasing property that it cannot
become smaller than the machine precision even if bj is zero. Neither can it fail to
change at least the right-most half of the digits in bj since it is scaled by the
magnitude of the parameter. Table 18.1 shows some typical results for this
step-length choice compared with some other values.
Some points to note in table 18.1 are:
(i) The effect of the discontinuity in the tangent function in the computations for
b=1 and b=1·57 (near π/2). The less severely affected calculations for b=
-1·57 suggest that in some cases the backward difference
D=[ S(b)-S (b- h)]/ h (18.6)
may be preferred.
(ii) In approximating the derivative of exp(0·001) using h=1·93024E-6 as in
equation (18.5), the system used for the calculations printed identical values for
exp(b) and exp(b+h) even though the internal representations were different
 TABLE 18.1. Derivative approximations computed by formula (18.4) on a Data General NOVA. (Extended BASIC system. Machine precision = 16-5.)

log(b) exp(b) tan(b)

h b = 0·001 b=1 b = 100 b = –10 b = 0·001 b=l b = 100 b=0 b=l b = l·57 b = –1.57

1 6·90876 0·693147 0·95064E–3 7·80101E–5 1·72 4·67077 4·6188E43 1·55741 –3·74245 –1256·61 1255·32
0·0625 66·4166 0·969993 9·99451E–3 4·68483E–5 1·03294 2·80502 2·7737H343 1·0013 3·80045 –20354·4 19843
3·90625E–3 407·171 0·998032 1·00098E–2 4·54858E–5 1·00293 2·72363 2·69068E43 1 3·44702 –403844 267094
2·44141E–4 894·754 0·999756 1·17188E–2 4·52995E–5 1 2·71875 2·67435E43 0·999999 3·42578 2·2655E6 1·2074E6
1·52588E–5 992·437 1 0·0625 4·3869E–5 1 2·75 1·81193E43 0·999999 3·5 1·57835E6 1·59459E6
9·53674E–7 1000 1 0 3·05176E–5 1 2 0 0·999999† 5 1·24006E6 2·47322E6
1·93024E–6 999·012† 0·988142†
9·77516E–4 0·999512† 2·72† 3·43317†
9·76572E–2 9·9999E–3† 2·82359E43†
9·76658E–3 4·56229E–5†
1·53416E–3 –1·70216E6† 539026†
Analytic
derivative‡ 1000 1 0·01 4·54E–5 1.001 2.71828 2·68805E43 1 3.42552 1·57744E6 1·57744E6

† h computed by formula (18.5).

‡ The analytic derivative reported has been evaluated on the NOVA system and maybe in error to the extent that the special function routines of this system
are faulty.
 Left-overs 221
enough to generate a reasonable derivative approximation. Note that both smaller
and larger values of h generated better approximations for the derivative of this
function. The exponential function is changing only very slowly near this point.

18.3. CONSTRAINED OPTIMISATION

The general constrained function minimisation problem is stated: minimise S ( b )
with respect to the parameters bi, i=1, 2, . . . , n, subject to the constraints
c j(b)=0 j =1, 2, . . . ,m (18.7)
and
hk (b) <0 k=1, 2, . . . , q. (18.8)
In general, if the constraints c are independent, m must be less than n , since via
solution of each constraint for one of the parameters b in terms of the others, the
dimensionality of the problem may be reduced. The inequality restrictions h, on
the other hand, reduce the size of the domain in which the solution can be found
without necessarily reducing the dimensionality. Thus there is no formal bound to
the number, q, of such constraints. Note, however, that the two inequalities
h(b)<0
(18.9)
h(b)> 0
are obviously equivalent to a single equality constraint. Moreover, a very simple
change to the constraints (1 8.9) to give
h(b)+ ε < 0
(18.10)
h(b) - ε > 0
for ε > 0 shows that the inequality constraints may be such that they can never be
satisfied simultaneously. Problems which have such sets of constraints are termed
infeasible. While mutually contradicting constraints such as (18.10) are quite
obvious, in general it is not trivial to detect infeasible problems so that their
detection can be regarded as one of the tasks which any solution method should
be able to accomplish.
There are a number of effective techniques for dealing with constraints in
minimisation problems (see, for instance, Gill and Murray 1974). The problem is
by and large a difficult one, and the programs to solve it generally long and
complicated. For this reason, several of the more mathematically sophisticated
methods, such as Lagrange multiplier or gradient projection techniques, will not
be considered here. In fact, all the procedures proposed are quite simple and all
involve modifying the objective function S(b) so that the resulting function has its
unconstrained minimum at or near the constrained minimum of the original
function. Thus no new algorithms will be introduced in this section.
Elimination or substitution
The equality constraints (18.7) provide m relationships between the n parameters
b. Therefore, it may be possible to solve for as many as m of the b ’s in terms of
222 Compact numerical methods for computers
the other (n-m). This yields a new problem involving fewer parameters which
automatically satisfy the constraints.
Simple inequality constraints may frequently be removed by substitutions which
satisfy them. In particular, if the constraint is simply
bk > 0 (18.11)
then a substitution of for bk suffices. If, as a further case, we have
v > bk > u (18.12)
then we can replace bk by

(18.13)

It should be noted that while the constraint has obviously disappeared, these
substitutions tend to complicate the resulting unconstrained minimisation by
introducing local minima and multiple solutions. Furthermore, in many cases
suitable substitutions are very difficult to construct.
Penalty functions
The basis of the penalty function approach is simply to add to the function S( b )
some positive quantity reflecting the degree to which a constraint is violated. Such
penalties may be global, that is, added in everywhere, or partial, that is, only
added in where the constraint is violated. While there are many possibilities, here
we will consider only two very simple choices. These are, for equality constraints,
the penalty functions
(18.14)
and for inequalities, the partial penalty
(18.15)
where H is the Heaviside function
f o r x >0
(18.16)
f o r x<0.
The quantities wj, j=1, 2, . . . , m, and Wk , k=1, 2, . . . , q, are weights which
have to be assigned to each of the constraints. The function

(18.17)

then has an unconstrained minimum which approaches the constrained minimum

of S(b) as the weights w, W become large.
The two methods outlined above, while obviously acceptable as theoretical
approaches to constrained minimisation, may nonetheless suffer serious difficulties
in the finite-length arithmetic of the computer. Consider first the example:
minimise
( b 1 +b 2 - 2 ) 2 (18.18 a)
 Left-overs 223
subject to
(18.18b)
This can be solved by elimination. However, in order to perform the elimination it
is necessary to decide whether
(18.19)
or
(18.20)
The first choice leads to the constrained minimum at b 1= b 2=2-½. The second
leads to the constrained maximum at b1 =b 2=-2-½. This problem is quite easily
solved approximately by means of the penalty (18.14) and any of the uncon-
strained minimisation methods.
A somewhat different question concerning elimination arises in the following
problem due to Dr Z Hassan who wished to estimate demand equations for
commodities of which stocks are kept: minimise

(18.21)

subject to
b3 b6= b4 b5 . (18.22)
The data for this problem are given in table 18.2. The decision that must now
be made is which variable is to be eliminated via (18.22); for instance, b 6 can be
found as
b 6= b 4 b 5 /b3 . (18.23)
The behaviour of the Marquardt algorithm 23 on each of the four unconstrained
minimisation problems which can result from elimination in this fashion is shown
in table 18.3. Numerical approximation of the Jacobian elements was used to save
some effort in running these comparisons. Note that in two cases the algorithm
has failed to reach the minimum. The starting point for the iterations was bj =1,
j=l, 2, . . . , 6, in every case, and these failures are most likely due to the large
differences in scale between the variables. Certainly, this poor scaling is respons-
ible for the failure of the variable metric and conjugate gradients algorithms when
the problem is solved by eliminating b 6. (Analytic derivatives were used in these
cases.)
The penalty function approach avoids the necessity of choosing which parame-
ter is eliminated. The lower half of table 18.3 presents the results of computations
with the Marquardt-like algorithm 23. Similar results were obtained using the
Nelder-Mead and variable metric algorithms, but the conjugate gradients method
failed to converge to the true minimum. Note that as the penalty weighting w is
increased the minimum function value increases. This will always be the case if a
constraint is active, since enforcement of the constraint pushes the solution ‘up
the hill’.
Usually the penalty method will involve more computational effort than the
elimination approach (a) because there are more parameters in the resulting
 224 Compact numerical methods for computers
TABLE 18.2. Data for the problem of Z Hassan specified by (18.21) and (18.22). Column j below
gives the observations yij , for rows i=1, 2, . . . , m, for m = 26.

1 2 3 4 5 6

286·75 309·935 -40·4026 1132·66 0·1417 0·6429

274·857 286·75 1·3707 1092·26 0·01626 0·7846
286·756 274·857 43·1876 1093·63 0·01755 0·8009
283·461 286·756 -20·0324 1136·81 0·11485 0·8184
286·05 283·461 31·2226 1116·78 0·001937 0·9333
295·925 286·05 47·2799 1148 -0·0354 0·9352
299·863 295·925 4·8855 1195·28 0·00221 0·8998
305·198 299·863 62·22 1200·17 0·00131 0·902
317·953 305·198 57·3661 1262·39 0·01156 0·9034
317·941 317·953 3·4828 1319·76 0·03982 0·9149
312·646 317·941 7·0303 1323·24 0·03795 0·9547
319·625 312·646 38·7177 1330·27 -0·00737 0·9927
324·063 319·625 15·1204 1368·99 0·004141 0·9853
318·566 324·063 21·3098 1384·11 0·01053 0·9895
320·239 318·566 42·7881 1405·42 0·021 1
319·582 320·239 45·7464 1448·21 0·03255 1·021
326·646 319·582 57·9923 1493·95 0·016911 1·0536
330·788 326·646 65·0383 1551·94 0·0308 1·0705
326·205 330·788 51·8661 1616·98 0·069821 1·1013
336·785 326·205 67·0433 1668·85 0·01746 1·1711
333·414 336·785 39·6747 1735·89 0·045153 1·1885
341·555 333·414 49·061 1775·57 0·03982 1·2337
352·068 341·555 18·4491 1824·63 0·02095 1·2735
367·147 352·068 74·5368 1843·08 0·01427 1·2945
378·424 367·147 106·711 1917·61 0·10113 1·3088
385·381 378·424 134·671 2024·32 0·21467 1·4099

unconstrained problem, in our example six instead of five, and (b) because the
unconstrained problem must be solved for each increase of the weighting w.
Furthermore, the ultimate de-scaling of the problem as w is made large may cause
slow convergence of the iterative algorithms.
In order to see how the penalty function approach works for inequality
constraints where there is no corresponding elimination, consider the following
problem (Dixon 1972, p 92): minimise
(18.24)
subject to
3b1+4b2 <6 (18.25)
and
-b1+4 b2 <2. (18.26)
The constraints were weighted equally in (18.15) and added to (18.24). The
resulting function was minimised using the Nelder-Mead algorithm starting from
b 1= b2=0 with a step of 0·01 to generate the initial simplex. The results are
presented in table 18.4 together with the alternative method of assigning the
 Left-overs 225
TABLE 18.3. Solutions found for Z Hassan problem via Marquardt-type algorithm using numerical
approximation of the Jacobian and elimination of one parameter via equation (18.14). The values in
italics are for the eliminated parameter. All calculations run in BASIC on a Data General NOVA in
23-bit binary arithmetic.

Elimi- Sum of
b1 b2 b3 b4 b5 b6 nated squarest

-6·58771 0·910573 1·58847E-2 -2·54972E-2 -46·1524 74·0813 b3 706·745

(104)
80·6448 0·587883 0·155615 3·27508E-2 0·541558 0·113976 b4 749·862
(170)
43·9342 0·76762 0·167034 0·026591 -59·629 -9·49263 b5 606·163
(67)
46·0481 0·757074 0·167033 2·76222E-2 -58·976 -9·75284 b6 606·127
(67)
With analytic derivatives
45·3623 0·760703 0·167029 2·72248E-2 -59·1436 -9·64008 b6 606·106
(65)
Penalty method; analytic derivatives: initial w = 100
44·9836 0·761652 0·165848 2·67492E-2 -58·9751 -8·85664 - 604·923
(73)
Increase to w = 1E4
45·353 0·760732 0·167005 2·72233E-2 -59·1574 -9·63664 - 606·097
(+48)
Increase to w = 1E6
45·3508 0·760759 0·167023 2·72204E-2 -59·1504 -9·63989 - 606·108
(+22)

† Figures in brackets below each sum of squares denote total number of equivalent function
evaluations (= (n+1) *(number of Jacobian calculations) + (number of function calculations)) to con-
vergence.

function a very large value whenever one or more of the constraints is violated. In
this last approach it has been reported that the simplex may tend to ‘collapse’ or
‘flatten’ against the constraint. Swann discusses some of the devices used to
counteract this tendency in the book edited by Gill and Murray (1974). Dixon
(1972, chap 6) gives a discussion of various methods for constrained optimisation
with a particular mention of some of the convergence properties of the penalty
function techniques with respect to the weighting factors w and W.
TABLE 18.4. Results of solution of problem (18.24)-( 18.26) by the Nelder-Mead
algorithm.

Function Number of evaluations

Weighting value to converge b1 b2

10 -5·35397 113 1·46161 0·40779

1E4 -5·35136 167 1·45933 0·40558
Set function
very large -5·35135 121 1·45924 0·405569

Calculations performed on a Data General NOVA in 23-bit binary arithmetic.

226 Compact numerical methods for computers
18.4. A COMPARISON OF FUNCTION MINIMISATION AND
NONLINEAR LEAST-SQUARES METHODS
It is quite difficult to compare the four basic algorithms presented in the preceding
chapters in order to say that one of them is ‘best.’ The reason for this is that one
algorithm may solve some problems very easily but run out of space on another.
An algorithm which requires gradients may be harder to use than another which
needs only function values, hence requiring more human time and effort even
though it saves computer time. Alternatively, it may only be necessary to improve
an approximation to the minimum, so that a method which will continue until it
has exhausted all the means by which it may reduce the function value may very
well be unnecessarily persistent.
Despite all these types of question, I have run an extensive comparison of the
methods which have been presented. In this, each method was applied to 79 test
problems, all of which were specified in a sum-of-squares form
S=f Tf. (18.27)
Gradients, where required, were computed via
g=-JTf . (18.28)
Nash (1976) presents 77 of these problems, some of which have been used as
examples in this text†. The convergence criteria in each algorithm were as
stringent as possible to allow execution to continue as long as the function was
being reduced. In some cases, this meant that the programs had to be stopped
manually when convergence was extremely slow. Some judgement was then used
to decide if a satisfactory solution had been found. In programs using numerical
approximation to the derivative, the same kind of rather subjective judgement
was used to decide whether a solution was acceptable based on the computed
gradient. This means that the results given below for minimisation methods
employing the approximation detailed in §18.2 have used a more liberal definition
of success than that which was applied to programs using analytic or no deriva-
tives. The question this raises is: do we judge a program by what it is intended to
do? Or do we test to see if it finds some globally correct answer? I have chosen
the former position, but the latter is equally valid. Such differences of viewpoint
unfortunately give rise to many disputes and controversies in this field.
Having now described what has been done, a measure of success is needed. For
reliability, we can compare the number of problems for which acceptable (rather
than correct) solutions have been found to the total number of problems run.
Note that this total is not necessarily 79 because some problems have an initial set
of parameters corresponding to a local maximum and the methods which use
gradient information will not generally be able to proceed from such points. Other
problems may be too large to fit in the machine used for the tests-a partition of a
Data General NOVA which uses 23-bit binary arithmetic. Also some of the
algorithms have intermediate steps which cause overflow or underflow to occur
because of the particular scale of the problems at hand.
† The two remaining functions are given by Osborne (1972).
 Left-overs 227
To measure efficiency of an algorithm, we could time the execution. This is
generally quite difficult with a time-shared machine and is in any case highly
dependent on the compiler or interpreter in use as well as on a number of
programming details, and may be affected quite markedly by special hardware
features of some machines. Therefore, a measure of work done is needed which
does not require reference to the machine and I have chosen to use equivalent
function evaluations (efe’s). This is the number of function evaluations required to
minimise a function plus, in the case of algorithms requiring derivatives, the
number of function evaluations which would have been required to approximate
the derivatives numerically. For a problem of order n, a program requiring ig
gradient evaluations and ifn function evaluations is then assigned
e f e = (n+l)*ig+ifn (18.29)
equivalent function evaluations. I use the factor (n+1) rather than n because of
the particular structure of my programs. The use of equivalent function evalua-
tions, and in particular the choice of multiplier for ig, biases my appraisal against
methods using derivatives, since by and large the derivatives are not n times more
work to compute than the function. Hillstrom (1976) presents a more comprehen-
sive approach to comparing algorithms for function minimisation, though in the
end he is still forced to make some subjective judgements.
Having decided to use equivalent function evaluations as the measure of
efficiency, we still have a problem in determining how to use them, since the
omission of some problems for each of the methods means that a method which
has successfully solved a problem involving many parameters (the maximum in
any of the tests was 20, but most were of order five or less) may appear less
efficient than another method which was unable to tackle this problem. To take
account of this, we could determine the average number of equivalent function
evaluations to convergence per parameter, either by averaging this quantity over
the successful applications of a method or by dividing the total number of efe’s for
all successful cases by the total number of parameters involved. In practice, it was
decided to keep both measures, since their ratio gives a crude measure of the
performance of algorithms as problem order increases.
To understand this, consider that the work required to minimise the function in
any algorithm is proportional to some power, a, of the order n, thus
w =p n a . (18.30)
The expected value of the total work over all problems divided by the total
number of parameters is approximated by

(18.31)

The average of w/n over all problems, on the other hand, is approximately

(18.32)
228 Compact numerical methods for computers
Hence the ratio
(18.33)
gives
a = l / ( 2r - 1 ) (18.34)
as an estimate of the degree of the relationship between work and problem order,
n, of a given method. The limited extent of the tests and the approximation of
sums by integrals, however, mean that the results of such an analysis are no more
than a guide to the behaviour of algorithms. The results of the tests are presented
in table 18.5.
The conclusions which may be drawn from the table are loosely as follows.
(i) The Marquardt algorithm 23 is generally the most reliable and efficient.
Particularly if problems having ‘large’ residuals, which cause the Gauss-Newton
approximation (17.16) to be invalid, are solved by other methods or by increasing
the parameter phi in algorithm 23, it is extremely efficient, as might be expected
since it takes advantage of the sum-of-squares form.
(ii) The Marquardt algorithm using a numerical approximation (18.4) for the
Jacobian is even more efficient than its analytic-derivative counterpart on those
problems it can solve. It is less reliable, of course, than algorithms using analytic
derivatives. Note, however, that in terms of the number of parameters determined
successfully, only the variable metric algorithm and the Marquardt algorithm are
more effective.
(iii) The Nelder-Mead algorithm is the most reliable of the derivative-free
methods in terms of number of problems solved successfully. However, it is also
one of the least efficient, depending on the choice of measure w1 or w0, though in
some ways this is due to the very strict convergence criterion and the use of the
axial search procedure. Unfortunately, without the axial search, the number of
problems giving rise to ‘failures’ of the algorithm is 11 instead of four, so I cannot
recommend a loosening of the convergence criteria except when the properties of
the function to be minimised are extremely well known.
(iv) The conjugate gradients algorithm, because of its short code length and low
working-space requirements, should be considered whenever the number of
parameters to be minimised is large, especially if the derivatives are inexpensive
to compute. The reliability and efficiency of conjugate gradients are lower than
those measured for variable metric and Marquardt methods. However, this study,
by using equivalent function evaluations and by ignoring the overhead imposed by
each of the methods, is biased quite heavily against conjugate gradients, and I
would echo Fletcher’s comment (in Murray 1972, p 82) that ‘the algorithm is
extremely reliable and well worth trying’.
As a further aid to the comparison of the algorithms, this chapter is concluded
with three examples to illustrate their behaviour.
Example 18.1. Optimal operation of a public lottery
In example 12.1 a function minimisation problem has been described which arises
in an attempt to operate a lottery in a way which maximises revenue per unit
TABLE 18.5. Comparison of algorithm performance as measured by equivalent function evaluations (efe’s).

Algorithm 19+20 21 21 22 22 23 23 23
With With With
numerically numerically numerically Omitting
Type Nelder– Variable approximated Conjugate approximated Marquardt approximated problem
Mead metric gradient gradients gradient Jacobian 34†

Code length† 1242 1068 1059 1231

Array elements n2 + 4n + 2 n2 + 5n 5n n2 + 5n
(a) number of
successful runs 68 68 51 66 52 76 61 75
(b) total efe’s 33394 18292 10797 29158 16065 26419 8021 1 4399
(c) total parameters 230 261 184 236 196 322 255 318
(d) w1 = (b)/(c) 145·19 70·08 58·68 123·55 81·96 82·05 31·45 45·28
(e) w0 = average efe’s
per parameter 141·97 76·72 88·25 154·78 78·96 106·01 36·57 67·36
(f) r = w0/Wl 0·98 1·09 1·50 1·25 0·96 1·29 1·16 1·49
(g) a = 1/(2r – 1) 105 0·84 0·50 0·66 1·08 0·63 0·75 0·51
(h) number of failures 6 3 20 5 16 0 8 0
(i) number of problems
not run 5 8 8 8 11 3 10 4
(j) successes as
percentage of
problems run 92 96 72 93 76 100 88 100

† Problem 34 of the set of 79 has been designed to have residuals f so that the second derivatives of these residuals cannot be dropped from
equation ( 17, 15) to make the Gauss–Newton approximation. The failure of the approximation in this case is reflected in the very slow (12000 efe’s)
convergence of algorithm 23.
‡ On Data General NOVA (23-bit mantissa).
230 Compact numerical methods for computers
time. Perry and Soland (1975) derive analytic solutions to this problem, but both
to check their results and determine how difficult the problem might be if such a
solution were not possible, the following data were run through the Nelder-Mead
simplex algorithm 19 on a Data General NOVA operating in 23-bit binary
arithmetic.
K1=3·82821 K2=0·416 K3=5·24263 F=8·78602
a =0·23047 β=0·12 γ =0·648 δ =1·116.
Starting at the suggested values bT=(7, 4, 300, 1621), S( b)=-77·1569, the
algorithm took 187 function evaluations to find S(b*)=-77·1602 at (b*)T=
(6·99741, 3·99607, 300·004, 1621·11). The very slow convergence here is cause
for some concern, since the start and finish points are very close together.
From b T=(1, 1, 300, 1621), S(b)=707·155, the Nelder-Mead procedure took
888 function evaluations to b*=(6·97865, 3·99625, 296·117, 1619·92)T and
S(b*)=-77·1578 where it was stopped manually. However, S was less than -77
after only 54 evaluations, so once again convergence appears very slow near the
minimum. Finally, from bT=(1, 1, 1, l), S(b)=5·93981, the algorithm converged
to S(b*)=-77·1078 in 736 evaluations with b*=(11·1905, 3·99003, 481·054,
2593·67)T. In other words, if the model of the lottery operation, in particular the
production function for the number of tickets sold, is valid, there is an alternative
solution which ‘maximises’ revenue per unit time. There may, in fact, be several
alternatives.
If we attempt the minimisation of S(b) using the variable metric algorithm 21
and analytic derivatives, we obtain the following results.

Initial point b S (b) Final point b* S (b*) efe’s

( a) 7, 4, 300, 1621 -77·1569 6·99509, 4·00185, 300, 1621 -77·1574 46

( b) 1, 1, 300, 1621 707·155 591·676, 563·079, 501·378, 1821·55 0·703075 157
( c) 1, 1, 1, 1 5·93981 6·99695, 3·99902, 318·797, 1605·5 -77·0697 252

(The efe’s are equivalent function evaluations; see §18.4 for an explanation.) In
case (b), the price per ticket (second parameter) is clearly exorbitant and the
duration of the draw (first parameter) over a year and a half. The first prize (third
parameter, measured in units 1000 times as large as the price per ticket) is
relatively small. Worse, the revenue (-S) per unit time is negative! Yet the
derivatives with respect to each parameter at this solution are small. An addi-
tional fact to be noted is that the algorithm was not able to function normally, that
is, at each step algorithm 21 attempts to update an iteration matrix. However,
under certain conditions described at the end of §15.3, it is inadvisable to do this
and the method reverts to steepest descent. In case (b) above, this occurred in 23
of the 25 attempts to perform the update, indicating that the problem is very far
from being well approximated by a quadratic form. This is hardly surprising. The
matrix of second partial derivatives of S is certain to depend very much on the
parameters due to the fractional powers (a, β, γ, δ) which appear. Thus it is
unlikely to be ‘approximately constant’ in most regions of the parameter space as
 Left-overs 231
required of the Hessian in §15.2. This behaviour is repeated in the early iterations
of case (c) above.
In conclusion, then, this problem presents several of the main difficulties which
may arise in function minimisation:
(i) it is highly nonlinear;
(ii) there are alternative optima; and
(iii) there is a possible scaling instability in that parameters 3 and 4 (v and w)
take values in the range 200-2000, whereas parameters 1 and 2 (t and p) are in
the range l-10.
These are problems which affect the choice and outcome of minimisation proce-
dures. The discussion leaves unanswered all questions concerning the reliability of
the model or the difficulty of incorporating other parameters, for instance to take
account of advertising or competition, which will undoubtedly cause the function
to be more difficult to minimise.

Example 18.2. Market equilibrium and the nonlinear equations that result
In example 12.3 the reconciliation of the market equations for supply

q=Kp a
and demand

has given rise to a pair of nonlinear equations. It has been my experience that
such systems are less common than minimisation problems, unless the latter are
solved by zeroing the partial derivatives simultaneously, a practice which gener-
ally makes work and sometimes trouble. One’s clients have to be trained to
present a problem in its crude form. Therefore, I have not given any special
method in this monograph for simultaneous nonlinear equations, which can be
written
f (b) =0 (12.5)
preferring to solve them via the minimisation of
f Tf = S(b) (12.4)
which is a nonlinear least-squares problem. This does have a drawback, however,
in that the problem has in some sense been ‘squared’, and criticisms of the same
kind as have been made in chapter 5 against the formation of the sum-of-squares
and cross-products matrix for linear least-squares problems can be made against
solving nonlinear equations as nonlinear least-squares problems. Nonetheless, a
compact nonlinear-equation code will have to await the time and energy for its
development. For the present problem we can create the residuals

f 1= q- Kp α
f 2 = l n (q)-ln(Z)+bln(p) .
232 Compact numerical methods for computers
The second residual is the likely form in which the demand function would be
estimated. To obtain a concrete and familiar form, substitute
q =b 1 p = b2 K =1
= 1·5 β = 1·2 Z = exp(2)
so that

f 2 =ln( b 1 )-2+1·2ln( b 2 ) .
Now minimising the sum of squares

should give the desired solution.

The Marquardt algorithm 23 with numerical approximation of the Jacobian as
in §18.2 gives
p =b 2 =2·09647 q = b 1 =3·03773
with S=5·28328E-6 after five evaluations of the Jacobian and 11 evaluations of
S. This is effectively 26 function evaluations. The conjugate gradients algorithm
22 with numerical approximation of the gradient gave
p=2·09739 q=3·03747 S=2·33526E-8
after 67 sum-of-squares evaluations. For both these runs, the starting point
chosen was b 1= b 2=1. All the calculations were run with a Data General NOVA
in 23-bit binary arithmetic.
Example 18.3. Magnetic roots
Brown and Gearhart (1971) raise the possibility that certain nonlinear-equation
systems have ‘magnetic roots’ to which algorithms will converge even if starting
points are given close to other roots. One such system they call the cubic-
parabola:

To solve this by means of algorithms 19, 21, 22 and 23, the residuals

were formed and the following function minimised:

The roots of the system are

R1 : b1=0= b2
R2 : b1=0= b2
R3 : b 1=-0·75 b 2=0·5625.
 Left-overs 233
To test the claimed magnetic-root properties of this system, 24 starting points
were generated, namely the eight points about each root formed by an axial step
of ±0·5 and ±0·1. In every case the starting point was still nearest to the root
used to generate it.
All the algorithms converged to the root expected when the starting point was
only 0·1 from the root. With the following exceptions they all converged to the
expected root when the distance was 0·5.
(i) The Marquardt algorithm 23 converged to R 3 from (-0·5,0) = (b1,b 2) instead
of to R1 .
(ii) The Nelder-Mead algorithm 19 found R 2 from (0·5,0) instead of R1 .
(iii) The conjugate gradients algorithm 22 found R 3 and the variable metric
algorithm 21 found R1 when started from (1·5,l), to which R2 is closest.
(iv) All algorithms found R1 instead of R3 when started from (-0·25, 0·5625).
(v) The conjugate gradients algorithm also found R 1 instead of R3 from
(-1·25,0·5625).
Note that all the material in this chapter is from the first edition of the book.
However. I believe it is still relevant today. We have, as mentioned in chapter 17,
added bounds constraints capability to our minimisation codes included in Nash and
Walker-Smith (1987). Also the performance figures in this chapter relate to BASIC
implementations of the original algorithms. Thus some of the results will alter. In
particular, I believe the present conjugate gradients method would appear to perform
better than that used in the generation of table 18.5. Interested readers should refer
to Nash and Nash (1988) for a more modern investigation of the performance of
compact function minimisation algorithms.
 Chapter 19

THE CONJUGATE GRADIENTS METHOD APPLIED

TO PROBLEMS IN LINEAR ALGEBRA

19.1. INTRODUCTION
This monograph concludes by applying the conjugate gradients method, de-
veloped in chapter 16 for the minimisation of nonlinear functions, to linear equations,
linear least-squares and algebraic eigenvalue problems. The methods suggested
may not be the most efficient or effective of their type, since this subject area has
not attracted a great deal of careful research. In fact much of the work which has
been performed on the sparse algebraic eigenvalue problem has been carried out
by those scientists and engineers in search of solutions. Stewart (1976) has
prepared an extensive bibliography on the large, sparse, generalised symmetric
matrix eigenvalue problem in which it is unfortunately difficult to find many
reports that do more than describe a method. Thorough or even perfunctory
testing is often omitted and convergence is rarely demonstrated, let alone proved.
The work of Professor Axe1 Ruhe and his co-workers at Umea is a notable
exception to this generality. Partly, the lack of testing is due to the sheer size of
the matrices that may be involved in real problems and the cost of finding
eigensolutions.
The linear equations and least-squares problems have enjoyed a more diligent
study. A number of studies have been made of the conjugate gradients method
for linear-equation systems with positive definite coefficient matrices, of which
one is that of Reid (1971). Related methods have been developed in particular by
Paige and Saunders (1975) who relate the conjugate gradients methods to the
Lanczos algorithm for the algebraic eigenproblem. The Lanczos algorithm has
been left out of this work because I feel it to be a tool best used by someone
prepared to tolerate its quirks. This sentiment accords with the statement of
Kahan and Parlett (1976):‘The urge to write a universal Lanczos program should
be resisted, at least until the process is better understood.’ However, in the hands
of an expert, it is a very powerful method for finding the eigenvalues of a large
symmetric matrix. For indefinite coefficient matrices, however, I would expect the
Paige-Saunders method to be preferred, by virtue of its design. In preparing the first
edition of this book, I experimented briefly with some FORTRAN codes for several
methods for iterative solution of linear equations and least-squares problems, finding
no clear advantage for any one approach, though I did not focus on indefinite
matrices. Therefore, the treatment which follows will stay with conjugate gradients,
which has the advantage of introducing no fundamentally new ideas.
It must be pointed out that the general-purpose minimisation algorithm 22 does
not perform very well on linear least-squares or Rayleigh quotient minimisations.
234
 Conjugate gradients method in linear algebra 235
In some tests run by S G Nash and myself, the inexact line searches led to very
slow convergence in a number of cases, even though early progress may have
been rapid (Nash and Nash 1977).

19.2. SOLUTION OF LINEAR EQUATIONS AND

LEAST-SQUARES PROBLEMS BY CONJUGATE GRADIENTS
The conjugate gradients algorithm 22 can be modified to solve systems of linear
equations and linear least-squares problems. Indeed, the conjugate gradients
methods have been derived by considering their application to the quadratic form
S(b)=½b T Hb-c Tb+(anyscalar) (15.11)
where H is symmetric and positive definite. The minimum at b' has the zero
gradient
g = Hb' - c =0 (15.17)
so that b' solves the linear equations
Hb' = c . (19.1)
The linear least-squares problem
(19.2)
T
can be solved by noting that A A is non-negative definite. For the present
purpose we shall assume that it is positive definite. Hestenes (1975) shows that it
is only necessary for H to be non-negative definite to produce a least-squares
solution of (19.1). Thus identification of
H= AT A (19.34
c =A Tf (19.3b)
permits least-squares problems to be solved via the normal equations.
The particular changes which can be made to the general-purpose minimising
algorithm of §§16.1 and 16.2 to suit these linear systems of equations better are
that (a) the linear search and (b) the gradient calculation can be performed
explicitly and simply. The latter is accomplished as follows. First, if the initial point
is taken to be
b ( 0 ) =0 (19.4)
then the initial gradient. from (15.17), is
g, = -c. (19.5)
If the linear search along the search direction tj yields a step-length factor kj, then
from (15.18)
g j + l =g j +k jHt j . (19.6)
This with (19.5) defines a recurrence scheme which avoids the necessity of
multiplication of b by H to compute the gradient, though Ht j must be formed.
However, this is needed in any case in the linear search to which attention will
now be directed.
236 Compact numerical methods for computers
Substitution of
b j + 1 =b j +k jt j (19.7)
into (15.11) gives an equation for kj, permitting the optimal step length to be
computed. For convenience in explaining this, the subscript j will be omitted.
Thus from substituting, we obtain
φ(k)=½(b+k t) T H(b+k t) -c T (b+k t)+(anyscalar). (19.8)
The derivative of this with respect to k is
φ ' (k ) =t T H( b+k t) -c Tt
=t T (Hb- c) +k tT Ht
= t Tg +kt T Ht (19.9)
so that φ'(k)=0 implies
k= -t T g/ t T Ht. (19.10)
But from the same line of reasoning as that which follows equation (16.6), the
accurate line searches imply that the function has been minimised on a hyperplane
spanned by the gradient directions which go to make up t except for g itself: thus
k=+g T g/ t T Ht. (19.11)
Note the sign has changed since t will have component in direction g with a
coefficient of -1.
The recurrence formula for this problem can be generated by one of the
formulae (16.8), (16.10) or (16.11). The last of these is the simplest and is the one
that has been chosen. Because the problem has a genuine quadratic form it may
be taken to have converged after n steps if the gradient does not become small
earlier. However, the algorithm which follows restarts the iteration in case
rounding errors during the conjugate gradients steps have caused the solution to
be missed.
Algorithm 24. Solution of a consistent set of linear equations by conjugate gradients
procedure lecg( n : integer; {order of the problem}
H : rmatrix; {coefficient matrix in linear equations}
C : rvector; (right hand side vector}
var Bvec : rvector; {the solution vector -- on input, we
must supply some guess to this vector}
var itcount : integer; {on input, a limit to the number of
conjugate gradients iterations allowed; on output,
the number of iterations used (negative if the
limit is exceeded)}
var ssmin : real); {the approximate minimum sum of squared
residuals for the solution}
{alg24.pas == linear equations by conjugate gradients
This implementation uses an explicit matrix H. However,
we only need the result of multiplying H times a vector,
that is, where the procedure call
matmul( n, H, t, v);
 Conjugate gradients method in linear algebra 237
Algorithm 24. Solution of a consistent set of linear equations by conjugate gradients
(cont.)
computes the matrix - vector product H t and places it in
v, we really only need have
matmulH(n, t, v),
with the matrix being implicit. In many situations, the
elements of H are simple to provide or calculate so that
its explicit storage is not required. Such modifications
allow array H to be removed from the calling sequence
of this procedure.
Copyright 1988 J.C.Nash
}
var
count, i, itn, itlimit : integer;
eps, g2, oldg2, s2, step, steplim, t2, tol : real;
g, t, v : rvector;
begin
{writeln(‘alg24.pas -- linear equations solution by conjugate gradients’);}
{Because alg24.pas is called repeatedly in dr24ii,pas, we do not always
want to print the algorithm banner.}
itlimit := itcount; {to save the iteration limit -- STEP 0}
itcount := 0; {to initialize the iteration count}
eps := calceps; {machine precision}
steplim := 1.0/sqrt(eps); {a limit to the size of the step which may
be taken in changing the solution Bvec}
g2 := 0.0; {Compute norm of right hand side of equations.}
for i := 1 to n do g2 := g2+abs(C[i]); tol := g2*eps*eps*n;
{STEP 1: compute the initial residual vector)
{Note: we do not count this initial calculation of the residual vector.}
matmul(n, H, Bvec, g);
for i := 1 to n do g[i] := g[i]-C[i];{this loop need not be separate if
explicit matrix multiplication is used} {This loop computes the
residual vector. Note that it simplifies if the initial guess to the
solution Bvec is a null vector. However, this would restrict the
algorithm to one major cycle (steps 4 to 11)}
g2 := 0.0; {STEP 2}
for i := 1 to n do
begin
g2 := g2+g[i]*g[i]; t[i] := -g[i];
end; {loop on i}
{writeln(‘initial gradient norm squared = ’,g2);}
ssmin := big; {to ensure no accidental halt -- STEP 3}
while (g2>tol) and (itcount<itlimit) and (ssmi1>0.0) do
(Convergence test -- beginning of main work loop in method. )
begin {STEP 4 -- removed}
{STEP 5 -- here in the form of explicit statements}
itcount := itcount+l; {to count matrix multiplications}
matmul( n, H, t, v);
t2 := 0.0; {STEP 6 -- t2 will contain the product t-transpose * H * t}
for i := 1 to n do t2 := t2+t[i]*v[i];
step := g2/t2; oldg2 := g2; {STEP 7}
if abs(step)>steplim then
begin
writeln(‘Step too large -- coefficient matrix indefinite?‘);
238 Compact numerical methods for computers
Algorithm 24. Solution of a consistent set of linear equations by conjugate gradients
(cont.)
ssmin := -big; {to indicate this failure}
end
else
begin
{The step length has been computed and the gradient norm saved.}
g2 := 0.0; count := 0; {STEP 8}
for i := 1 to n do
begin
g[i] := g[i]+step*v[i]; {to update the gradient/residual}
t2 := Bvec[i]; Bvec[i] := t2+step*t[i]; {to update the solution}
if Bvec[i]=t2 then count := count+l;
g2 := g2+g[i]*g[i]; {accumulate gradient norm}
end; {loop on i -- updating}
if count<n then {STEP 9}
begin
if g2>tol then
begin {STEP 10 -- recurrence relation to give next search direction.}
t2 := g2/oldg2;
for i := 1 to n do t[i] := t2*t[i]-g[i];
end; {if g>tol}
end; {if count<n}
{writeln(‘Iteration’,itcount,’count=’,count,’residualss=’,g2);)
ssmin := g2; {to return the value of the estimated sum of squares}
end; {else on stepsize failure}
end; {while g2>tol}
if itcount>=itlimit then itcount := -itcount; {to notify calling program
of the convergence failure.}
{After n cycles, the conjugate gradients algorithm will, in exact
arithmetic, have converged. However, in floating-point arithmetic
the solution may still need refinement. For best results, the
residual vector g should be recomputed at this point, in the same
manner as it was initially computed. There are a number of ways
this can be programmed. Here we are satisfied to merely point out
the issue.}
end, {alg24.pas == lecg}

The above algorithm requires five working vectors to store the problem and intermediate results
as well as the solution. This is exclusive of any space needed to store or generate the coefficient
matrix.

Example 19.1. Solution of Fröberg’s differential equation (example 2.2)

Recall that the finite difference approximation of a second-order boundary value
problem gives rise to a set of linear equations whose coefficient matrix is easily
generated. That is to say, there is no need to build the set of equations explicitly if
the coefficient matrix satisfies the other conditions of the conjugate gradients
method. It turns out that it is negative definite, so that we can solve the equations
( - A )x= - b (19.12)
by means of the conjugate gradients algorithm 24. Alternatively, if the coefficient
 Conjugate gradients method in linear algebra 239
matrix is not definite, the normal equations
A T Ax=A T b (19.13)
T
provide a non-negative definite matrix A A. Finally, the problem can be ap-
proached in a completely different way. Equation (2.13) can be rewritten
y j+ l = 7jh3 +[2-h2 /(1+j 2 h2 ) ]y j-yj- 1 . (19.14)

TABLE 19.1. Comparison of three compact methods for solving

Froberg’s differential equation by finite difference approximation.

Order of Algorithm 24 and Algorithm 24 and Shooting

problem equation (19.12) equation (19.13) method

Largest deviation from true solution

4 2·62E-6 2·88E-5 l·97E-6
10 8·34E-6 1·02E-2 1·14E-5
50 2·03E-4 0·930 2·03E-4
Approximate time for the three problems (min)
0·005 0·028 0·003

All computations performed in six hexadecimal digit arithmetic on an IBM

370/168 computer.

Thus, since y0 is fixed as zero by (2.9), if the value y 1 is known, all the points of
the solution can be computed. But (2.10) requires
yn+1=2 (19.15)
thus we can consider the difference
f( y 1 ) =y n+ 1 - 2 (19.16)
to generate a root-finding problem. This process is called a shooting method since
we aim at the value of yn+l desired by choosing yl. Table 19.1 compares the three
methods suggested for n=4, 10 and 50. The main comparison is between the
values found for the deviation from the true solution
y (x) =x+x 3 (19.17)
or
y(x j)=jh(l+j 2 h2 ) . (19.18)
It is to be noted that the use of the conjugate gradients method with the normal
equations (19.13) is unsuccessful, since we have unfortunately increased the ill
conditioning of the equations in the manner discussed in chapter 5. The other two
methods offer comparable accuracy, but the shooting method, applying algorithm
18 to find the root of equation (19.16) starting with the interval [0,0·5], is
somewhat simpler and faster. In fact, it could probably be solved using a trial-and-
error method to find the root on a pocket calculator.
240 Compact numerical methods for computers
Example 19.2. Surveying-data fitting
The output below illustrates the solution of a linear least-squares problem of the
type described in example 2.4. No weighting of the observations is employed here,
though in practice one would probably weight each height-difference observation
by some factor inversely related to the distance of the observation position from
the points whose height difference is measured. The problem given here was
generated by artificially perturbing the differences between the heights b=
(0, 100, 121, 96)T. The quantities G printed are the residuals of the normal
equations.
RUN
SURVEYING LEAST SQUARES
# OF POINTS? 4
# OF OBSERVATIONS? 5
HEIGHT DIFF BETWEEN? 1 AND? 2=? -99.99
HEIGHT DIFF BETWEEN? 2 AND? 3=? -21.03
HEIGHT DIFF BETWEEN? 3 AND? 4=? 24.98
HEIGHT DIFF BETWEEN? 1 AND? 3=? -121.02
HEIGHT DIFF BETWEEN? 2 AND? 4=? 3.99
B( 1 )=-79.2575 G= 2.61738E-6
B( 2 )= 20.7375 G=-2.26933E-6
B( 3 )= 41.7575 G=-6.05617E-6
B( 4 )= 16.7625 G=-5.73596E-6
DIFF( 1 )=-99.995
DIFF( 2 )=-21.02
DIFF( 3 )= 24.995
DIFF( 4 )=-121.015
DIFF( 5 )= 3.97501
# MATRIX PRODUCTS= 4
HEIGHT FORM B(1)=0
2 99.995
3 121.015
4 96.02
The software diskette contains the data file EX24LSl.CNM which, used with the driver
DR24LS.PAS, will execute this example.

As a test of the method of conjugate gradients (algorithm 24) in solving

least-squares problems of the above type, a number of examples were generated
using all possible combinations of n heights. These heights were produced using a
pseudo-random-number generator which produces numbers in the interval (0,1).
All m=n*(n-1)/2 height differences were then computed and perturbed by
pseudo-random values formed from the output of the above-mentioned generator
minus 0·5 scaled to some range externally specified. Therefore if S1 is the scale
factor for the heights and S2 the scale factor for the perturbation and the function
RND(X) gives a number in (0,1), heights are computed using
S1*RND(X)
and perturbations on the height differences using
S2*[RND(X)-0·51.
Table 19.2 gives a summary of these calculations. It is important that the
 Conjugate gradients method in linear algebra 241
convergence tolerance be scaled to the problem. Thus I have used
tol=n*S1*S1*eps*eps
where eps is the machine precision. The points to be noted in the solutions are as
follows:
(i) the rapid convergence in terms of matrix-vector products needed to arrive at
a solution (recall that the problem is singular since no ‘zero’ of height has been
specified), and
(ii) the reduction in the variance of the computed height differences from their
known values.
All the computations were performed on a Data General NOVA operating in
23-bit binary arithmetic.
TABLE 19.2. Surveying-data fitting by algorithm 24.

Variance of Variance
m= Matrix Height Perturbation Perturbation computed height reduction
n n(n-1)/2 products scale S1 scale S2 variance? differences? factor

4 6 3 100 0·01 9·15E-6 1·11E-6 0·12

4 6 2 100 1 9·15E-2 1·11E-2 0·12
4 6 2 10000 1 9·15E-2 1·11E-2 0·12
10 45 3 1000 0·1 9·25E-4 2·02E-4 0·22
20 190 3 1000 0·1 8·37E-4 6·96E-5 0·08
20 190 3 1000 100 836·6 69·43 0·08
20 190 5 1000 2000 334631 26668·7 0·08

† From ‘known’ values.

19.3. INVERSE ITERATION BY ALGORITHM 24

The algorithm just presented, since it solves systems of linear equations, can be
employed to perform inverse iteration on symmetric matrix eigenproblems via
either of the schemes (9.10) or (9.12), that is, the ordinary and generalised
symmetric matrix eigenproblems. The only difficulties arise because the matrix
A' = A - s B (19.19)
where s is some shift, is not positive definite. (Only the generalised problem will
be treated.) In fact, it is bound to be indefinite if an intermediate eigenvalue is
sought. Superficially, this can be rectified immediately by solving the least-squares
problem
( A')T ( A')yi =(A ') TBx i (19.20)
in place of (9.12a). However, as with the Froberg problem of example 19.1, this is
done at the peril of worsening the condition of the problem. Since Hestenes
(1975) has pointed out that the conjugate gradients method may work for
indefinite systems-it is simply no longer supported by a convergence theorem-
242 Compact numerical methods for computers
we may be tempted to proceed with inverse iteration via conjugate gradients for
any real symmetric problem.
Ruhe and Wiberg (1972) warn against allowing too large an increase in the
norm of y in a single step of algorithm 24, and present techniques for coping with
the situation. Of these, the one recommended amounts only to a modification of
the shift. However, since Ruhe and Wiberg were interested in refining eigenvec-
tors already quite close to exact, I feel that an ad hoc shift may do just as well if a
sudden increase in the size of the vector y, that is, a large step length k, is
observed.
Thus my suggestion for solution of the generalised symmetric matrix eigenvalue
problem by inverse iteration using the conjugate gradients algorithm 24 is as
follows.
(i) Before each iteration, the norm (any norm will do) of the residual vector
r =(A - e B) x (19.21)
should be computed and this norm compared to some user-defined tolerance as a
convergence criterion. While this is less stringent than the test made at STEPs 14
and 15 of algorithm 10, it provides a constant running check of the closeness of the
current trial solution (e,x) to an eigensolution. Note that a similar calculation
could be performed in algorithm 10 but would involve keeping copies of the
matrices A and B in the computer memory. It is relatively easy to incorporate a
restart procedure into inverse iteration so that tighter tolerances can be entered
without discarding the current approximate solution. Furthermore, by using b=0
as the starting vector in algorithm 24 at each iteration and only permitting n
conjugate gradient steps or less (by deleting STEP 12 of the algorithm), the
matrix-vector multiplication of STEP 1 of algorithm 24 can be made implicit in the
computation of residuals (19.21) since
c = Bx. (19.22)
Note that the matrix H to be employed at STEP 5 of the algorithm is
H = (A - s B) =A ' . (19.23)
(ii) To avoid too large an increase in the size of the elements of b, STEP 7 of
algorithm 24 should include a test of the size of the step-length parameter k. I use
the test
If ABS(k) > 1/SQR(eps), then . . .
where eps is the machine precision, to permit the shift s to be altered by the user. I
remain unconvinced that satisfactory simple automatic methods yet exist to
calculate the adjustment to the shift without risking convergence to an eigensolu-
tion other than that desired. The same argument applies against using the
Rayleigh quotient to provide a value for the shift s. However, since the Rayleigh
quotient is a good estimate of the eigenvalue (see § 10.2, p 100), it is a good idea to
compute it.
(iii) In order to permit the solution b of
H b = (A - s B) b = Bx = c (19.24)
 Conjugate gradients method in linear algebra 243
to be used to compute the eigenvalue approximation
(19.25)
where bm is the largest element in magnitude in b (but keeps its sign!!), I use the
infinity norm (9.14) in computing the next iterate x from b. To obtain an
eigenvector normalised so that
x TBx=1 (19.26)
one has only to form
x Tc = x TBx . (19.27)
At the point where the norm of r is compared to the tolerance to determine if the
algorithm has converged, c is once again available from the computation (19.21).
The residual norm ||r|| should be divided by (x T Bx)½ if x is normalised by this
quantity.
Since only the solution procedure for the linear equations arising in inverse
iteration has been changed from algorithm 10 (apart from the convergence
criterion), the method outlined in the above suggestions will not converge any
faster than a more conventional approach to inverse iteration. Indeed for prob-
lems which are ill conditioned with respect to solution via the conjugate gradients
algorithm 24, which nominally requires that the coefficient matrix H be non-
negative definite, the present method may take many more iterations. Neverthe-
less, despite the handicap that the shift s cannot be too close to the eigenvalue or
the solution vector b will ‘blow up’, thereby upsetting the conjugate gradients
process, inverse iteration performed in the manner described does provide a tool
for finding or improving eigensolutions of large matrices on a small computer.
Examples are given at the end of §19.4.

19.4. EIGENSOLUTIONS BY MINIMISING THE RAYLEIGH

QUOTIENT

Consider two symmetric matrices A and B where B is also positive definite. The
Rayleigh quotient defined by
R=x T Ax/ xT Bx (19.28)
then takes on its stationary values (that is, the values at which the partial
derivatives with respect to the components of x are zero) at the eigensolutions of
Ax=e Bx. (2.63)
In particular, the maximum and minimum values of R are the extreme eigen-
values of the problem (2.63). This is easily seen by expanding

(19.29)

where ~j is the jth eigenvector corresponding to the eigenvalue ej. Then we have
(19.31)
244 Compact numerical methods for computers
If
e 1 >e 2 > . . .>e n (19.31)
then the minimum value of R is en and occurs when x is proportional to φ n . The
maximum value is e1. Alternatively, this value can be obtained via minimisation of
-R. Furthermore, if B is the identity, then minimising the Rayleigh quotient
R' =x T (A-k1 n )2x/ x T x (19.32)
will give the eigensolution having its eigenvalue closest to k.
While any of the general methods for minimising a function may be applied to
this problem, concern for storage requirements suggests the use of the conjugate
gradients procedure. Unfortunately, the general-purpose algorithm 22 may con-
verge only very slowly. This is due (a) to the inaccuracy of the linear search, and
(b) to loss of conjugacy between the search directions t j , j=1, 2, . . . , n. Both these
problems are exacerbated by the fact that the Rayleigh quotient is homogeneous
of degree zero, which means that the Rayleigh quotient takes the same value for
any vector Cx, where C is some non-zero constant. This causes the Hessian of the
Rayleigh quotient to be singular, thus violating the conditions normally required
for the conjugate gradients algorithm. Bradbury and Fletcher (1966) address this
difficulty by setting to unity the element of largest magnitude in the current
eigenvector approximation and adjusting the other elements accordingly. This
adjustment is made at each iteration. However, Geradin (1971) has tackled the
problem more directly, that is, by examining the Hessian itself and attempting to
construct search directions which are mutually conjugate with respect to it. This
treatment, though surely not the last word on the subject, is essentially repeated
here. The implementation details are my own.
Firstly, consider the linear search subproblem, which in the current case can
be solved analytically. It is desired to minimise
R= (x+k t) TA( x+k t) / (x+k t) TB( x+k t) (19.33)
with respect to k. For convenience this will be rewritten
R=N( k) /D( k ) (19.34)
with N and D used to denote the numerator and denominator, respectively.
Differentiating with respect to k gives
d R/ d k=0=(DdN/ d k- NdD/ d k) /D 2 . (19.35)
Because of the positive definiteness of B, D can never be zero unless
x + kt = 0 . (19.36)
Therefore, ignoring this last possibility, we set the numerator of expression
(19.35) to zero to obtain the quadratic equation

uk2 +v k + w =0 (19.37)
where
u = (t T At)(x T Bt)-(x T At)(t T Bt) (19.38)
 Conjugate gradients method in linear algebra 245
v= (t T At) (x T Bx) - (x T Ax) (t T Bt) (19.39)
T T T T
w = (x At) (x Bx) - (x Ax) (x Bt). (19.40)
Note that by symmetry
x T At = t T A x (19.41)
and
x T Bt=t T Bx. (19.42)
Therefore, only six inner products are needed in the evaluation of u, v and w.
These are
(x T Ax) (x T At) and (tT At)
and
(x T Bx) (x T Bt) and (tT Bt).

The quadratic equation (19.37) has two roots, of which only one will correspond to
a minimum. Since
y (k )=0·5D 2 ( dR/ dk ) = u k 2 + v k + w (19.43)
we get

(19.44)

At either of the roots of (19.37), this reduces to

0 · 5D 2 ( d 2 R/ dk 2 )=2u k + v (19.45)
so that a minimum has been found if d2R/dk 2 is positive, or
2u k + v > 0 . (19.46)
Substitution of both roots from the quadratic equation formula shows that the
desired root is
k = [ -v + (v 2 - 4u w) ½ ] / ( 2u ) . (19.47)
If v is negative, (19.47) can be used to evaluate the root. However, to avoid digit
cancellation when v is positive,
k = - 2w / [v + (v 2 - 4u w) ½ ] (19.48)
should be used. The linear search subproblem has therefore been resolved in a
straightforward manner in this particular case.
The second aspect of particularising the conjugate gradients algorithm to the
minimisation of the Rayleigh quotient is the generation of the next conjugate
direction. Note that the gradient of the Rayleigh quotient at x is given by

g= 2 (Ax- RBx) / (x T Bx) (19.49)

and the local Hessian by

H= 2 (A- R B - Bxg T - gx T B) / (x T Bx) . (19.50)

246 Compact numerical methods for computers
Substituting
q= -g (16.5)
and the Hessian (19.50) into the expression
z=g T Ht/ t T Ht (16.4)
for the parameter in the two-term conjugate gradient recurrence, and noting that
gTt = 0 (19.51)
by virtue of the ‘exact’ linear searches, gives
z=[g T (A-RB) t- (g T g) (x T Bt)]/[t T (A-RB) t]. (19.52)
The work of Geradin (1971) implies that z should be evaluated by computing the
inner products within the square brackets and subtracting. I prefer to perform the
subtraction within each element of the inner product to reduce the effect of digit
cancellation.
Finally, condition (19.51) permits the calculation of the new value of the
Rayleigh quotient to be simplified. Instead of the expression which results from
expanding (19.33), we have from (19.49) evaluted at (x+kt), with (19.51), the
expression
R= (t T Ax+k t T At) / (t T Bx+k t T Bt). (19.53)
This expression is not used in the algorithm. Fried (1972) has suggested several
other formulae for the recurrence parameter z of equation (19.52). At the time of
writing, too little comparative testing has been carried out to suggest that one
such formula is superior to any other.
Algorithm 2.5. Rayleigh quotient minimisation by conjugate gradients
procedure rqmcg( n : integer; {order of matrices}
A, B : rmatrix; {matrices defining eigenproblem}
var X : rvector; {eigenvector approximation, on both
input and output to this procedure}
var ipr : integer; {on input, a limit to the number of
matrix products allowed, on output, the number of
matrix products used}
var rq : real); {Rayleigh quotient = eigenvalue approx.}
{alg25.pas == Rayleigh quotient minimization by conjugate gradients
Minimize Rayleigh quotient
X-transpose A X / X-transpose B X
thereby solving generalized symmetric matrix eigenproblem
AX=rqBX
for minimal eigenvalue rq and its associated eigenvector.
A and B are assumed symmetric, with B positive definite.
While we supply explicit matrices here, only matrix products
are needed of the form v = A u, w = B u.
Copyright 1988 J.C.Nash
}
var
count i, itn, itlimit : integer;
 Conjugate gradients method in linear algebra 247
Algorithm 25. Rayleigh quotient minimisation by conjugate gradients (cont.)
avec, bvec, yvec, zvec, g, t : rvector;
beta, d, eps, g2, gg, oldg2, pa, pn, s2, step : real;
t2, ta, tabt, tat, tb, tbt, tol, u, v, w, xat, xax, xbt, xbx : real;
conv, fail : boolean;
begin
writeln(‘alg25.pas -- Rayleigh quotient minimisation’);
itlimit := ipr; {to save the iteration limit} {STEP 0}
fail := false; {Algorithm has yet to fail.}
conv := false; {Algorithm has yet to converge.}
ipr := 0; {to initialize the iteration count}
eps := calceps;
tol := n*n*eps*eps; {a convergence tolerance}
{The convergence tolerance, tol, should ideally be chosen relative
to the norm of the B matrix when used for deciding if matrix B is
singular. It needs a different scaling when deciding if the gradient
is “small”. Here we have chosen a compromise value. Performance of
this method could be improved in production codes by judicious choice
of the tolerances.}
pa := big; {a very large initial value for the ‘minimum’ eigenvalue}
while (ipr<=itlimit) and (not conv) do
begin {Main body of algorithm}
matmul(n, A, X, avec); {STEP 1}
matmul(n, B, X, bvec); {initial matrix multiplication}
ipr := ipr+l ; {to count the number of products used}
{STEP 2: Now form the starting Rayleigh quotient}
xax := 0.0; xbx := 0.0; {accumulators for numerator and denominator
of the Rayleigh quotient}
for i := l to n do
begin
xax := xax+X[i]*avec[i]; xbx := xbx+X[i]*bvec[i];
end; {loop on i for Rayleigh quotient}
if xbx<=tol then halt; {STEP 3: safety check to avoid zero divide.
This may imply a singular matrix B, or an inappropriate
starting vector X i.e. one which is in the null space of B
(implying B is singular!) or which is itself null.}
rq := xax/xbx; {the Rayleigh quotient -- STEP 4}
write(ipr,’ products -- ev approx. =’,rq:18);
if rqcpa then {Principal convergence check, since if the Rayleigh
quotient has not been decreased in a major cycle, and we must
presume that the minimum has been found. Note that this test
requires that we initialize pa to a large number.)
begin {body of algorithm -- STEP 5}
pa := rq; {to save the lowest value so far}
gg := 0.0; {to initialize gradient norm. Now calculate gradient.}
for i := 1 to n do {STEP 6}
begin
g[i] := 2.0*(avec[i]-rq*bvec[i])/xbx; gg := gg+g[i]*g[i];
end; {gradient calculation}
writeln(‘ squared gradient norm =’,gg:8);
if gg>tol then {STEP 7}
{Test to see if algorithm has converged. This test is unscaled
and in some problems it is necessary to scale the tolerance tol
248 Compact numerical methods for computers
Algorithm 25. Rayleigh quotient minimisation by conjugate gradients (cont.)
to the size of the numbers in the problem.}
begin {conjugate gradients search for improved eigenvector}
{Now generate the first search direction.}
for i := 1 to n do t[i] := -g[i]; {STEP 8}
itn:= 0; {STEP 9}
repeat {Major cg loop}
itn := itn+l; {to count the conjugate gradient iterations}
matmul(n. A, t, yvec); {STEP 10}
matmul(n, B, t, zvec); ipr := ipr+l;
tat := 0.0; tbt := 0.0; xat := 0.0; xbt := 0.0; {STEP 11}
for i := 1 to n do
begin
xat := xat+X[i]*yvec[i]; tat := tat+t[i]*yvec[i];
xbt := xbt+X[i]*zvec[i]; tbt := tbt+t[i]*zvec[i];
end;
{STEP 12 -- formation and solution of quadratic equation}
u := tat*xbt-xat*tbt; v := tat*xbx-xax*tbt;
w := xat*xbx-xax*xbt; d := v*v-4.0*U*W; {the discriminant}
if d<0.0 then halt; {STEP 13 -- safety check}
{Note: we may want a more imaginative response to this result
of the computations. Here we will assume imaginary roots of
the quadradic cannot arise, but perform the check.}
d := sqrt(d); {Now compute the roots in a stable manner -- STEP 14}
if w0.0 then step := -2.0*w/(v+d) else step := 0.5*(d-v)/u;
{STEP 15 -- update vectors}
count := 0; {to count the number of unchanged vector components}
xax := 0.0; xbx := 0.0;
for i := l to n do
begin
avec[i] := avec[i]+step*yvec[i];
bvec[i] := bvec[i]+step*zvec[i];
w := X[i]; X[i] := w+step*t[i];
if (reltest+w)=(reltest+X[i]) then count := count+l;
xax := xax+X[i]*avec[i]; xbx := xbx+X[i]*bvec[i];
end; {loop on i}
if xbx<=tol then halt {to avoid zero divide if B singular}
else pn := xax/xbx; {STEP 16}
if (count<n) and (pn<rq) then {STEPS 17 & 18}
begin
rq := pn gg := 0.0; {STEP 19}
for i:= 1 to n do
begin
g[i] := 2.0*(avec[i]-pn*bvec[i])/xbx; gg := gg+g[i]*g[i];
end; {loop on i}
if gg>tol then {STEP 20}
begin {STEP 21}
xbt := 0.0; for i := 1 to n do xbt := xbt+X[i]*zvec[i];
{STEP 22 -- compute formula (19.52)}
tabt := 0.0; beta := 0.0;
for i := l to n do
begin
w := yvec[i]-pn*zvec[i]; tabt := tabt+t[i]*w;
 Conjugate gradients method in linear algebra 249
Algorithm 25. Rayleigh quotient minimisation by conjugate gradients (cont.)
beta := beta+g[i]*(w-g[i]*xbt); {to form the numerator}
end; {loop on i}
beta := beta/tabt; {STEP 23}
{Now perform the recurrence for the next search vector.}
for i := 1 to n do t[i] := beta*t[i]-g[i];
end; {if gg>tol}
end {if (count<n) and (pn<rq)}
{Note: pn is computed from update information and may not be
precise. We may wish to recalculate from raw data}
else {count=n or pn>=rq so cannot proceed}
begin {rest of STEPS 17 & 18}
if itn=l then conv := true; {We cannot proceed in either
reducing the eigenvalue approximation or changing the
eigenvector, so must assume convergence if we are using
the gradient (steepest descent) direction of search.}
itn := n+l; {to force end of cg cycle}
end; {STEP 24}
until (itn>=n) or (count=n) or (gg<=tol) or conv; {end of cg loop}
end {if gg>tol}
else conv := true; {The gradient norm is small, so we presume an
eigensolution has been found.}
end {if rq<pa}
else {we have not reduced Rayleigh quotient in a major cg cycle}
begin
conv := true; {if we cannot reduce the Rayleigh quotient}
end;
ta := 0.0; {Normalize eigenvector at each major cycle}
for i := 1 to n do ta := ta+sqr(X[i]); ta := 1.0/sqrt(ta);
for i := 1 to n do X[i] := ta*X[i];
end; {while (ipr<=itlimit) and (not conv) }
if ipr>itlimit then ipr := -ipr; {to inform calling program limit exceeded}
writeln;
end; {alg25.pas == rqmcg}

Example 19.3. Conjugate gradients for inverse iteration and Rayleigh quotient
minimisation
Table 19.3 presents approximations to the minimal and maximal eigensolutions
of the order-10 matrix eigenproblem (2.63) having as A the Moler matrix and as
B the Frank matrix (appendix 1). The following notes apply to the table.
(i) The maximal (largest eigenvalue) eigensolution is computed using (- A) instead
of A in algorithm 25.
(ii) Algorithm 15 computes all eigensolutions for the problem. The maximum
absolute residual quoted is computed in my program over all these solutions, not
simply for the eigenvalue and eigenvector given.
(iii) It was necessary to halt algorithm 10 manually for the case involving a shift
of 8·8. This is discussed briefly in §9.3 (p 109).
(iv) The three iterative algorithms were started with an initial vector of ones.
250 Compact numerical methods for computers
TABLE 19.3. (a) Minimal and (b) maximal eigensolutions of Ax = eBx for A = Moler matrix, B = Frank
matrix (order 10).

Algorithm 10 Algorithm 15 Section 19.3 Algorithm 25

(a) Minimal eigensolution

Shift 0 - 0 -
Eigenvalue 2·1458E-6 2·53754E-6 2·14552E-6 -
Iterations or sweeps 4 7 3 -
Matrix products - - 23 26
Rayleigh quotient -- _- 2·1455E-6 2·14512E-6
Eigenvector: 0·433017 -0·433015 0·433017 0·433017
0·21651 -0·216509 0·21651 0·21651
0·108258 -0·108257 0·108257 0·108257
5·41338E-2 -5·41331E-2 5·41337E-2 5·41337E-2
2·70768E-2 -2·70767E-2 2·70768E-2 2·70768E-2
1·35582E-2 -1·35583E-2 1·35583E-2 1·35582E-2
6·81877E-3 -6·81877E-3 6·81877E-3 6·81879E-3
3·48868E-3 -3·48891E-3 3·48866E-3 3·48869E-3
1·90292E-3 -1·90299E-3 1·9029E-3 1·90291E-3
1·26861E-3 -1·26864E-3 1·26858E-3 1·26859E-3
Maximum residual 2·17929E-7 <8·7738E-5 - -
Error sum of squares r T r - - 2·0558E-13 4·62709E-11
Gradient norm2 gT g - - 9·62214E-15

(b) Maximal eigensolution

Shift 8·8 - 8·8 -
Eigenvalue 8·81652 8·81644 8·8165
Iterations or sweeps (see notes) 7 16 -
Matrix products - - 166 96
Rayleigh quotient - - 8·81651
Eigenvector: 0·217765 -0·217764 0·219309 0·219343
-0·459921 0·459918 -0·462607 -0·462759
0·659884 -0·659877 0·662815 0·663062
-0·799308 0·799302 -0·802111 -0·801759
0·865401 -0·865396 0·867203 0·866363
-0·852101 0·8521 -0·85142 -0·851188
0·760628 -0·760632 0·757186 0·757946
-0·599375 0·599376 -0·594834 -0·595627
0·383132 -0·383132 0·379815 0·379727
-0·131739 0·131739 -0·130648 -0·130327
Maximum residual 7·62939E-6 <8·7738E-5 - -
Error sum of squares r T r - - 4·9575E-6 5·73166E-3
Gradient norm2 g T g - - - 5·82802E-9

(v) Different measures of convergence and different tolerances have been used in
the computations, which were all performed on a Data General NOVA in
23-bit binary arithmetic. That these measures are different is due to the various
operating characteristics of the programs involved.
 Conjugate gradients method in linear algebra 251
Example 19.4. Negative definite property of Fröberg’s matrix
In example 19.1 the coefficient matrix arising in the linear equations ‘turns out to
be negative definite’. In practice, to determine this property the eigenvalues of the
matrix could be computed. Algorithm 25 is quite convenient in this respect, since
a matrix A having a positive minimal eigenvalue is positive definite. Conversely,
if the smallest eigenvalue of (-A) is positive, A is negative definite. The minimum
eigenvalues of Fröberg coefficient matrices of various orders were therefore
computed. (The matrices were multiplied by -1.)

Rayleigh quotient Matrix products Gradient norm2

Order of (-A) needed gT g

4 0·350144 5 1·80074E-13
10 7·44406E-2 11 2·08522E-10
50 3·48733E-3 26 1·9187E-10
100 8·89398E-4 49 7·23679E-9

These calculations were performed on a Data General NOVA in 23-bit binary

arithmetic.
Note that because the Fröberg matrices are tridiagonal, other techniques may
be preferable in this specific instance (Wilkinson and Reinsch 1971).
252
 Appendix 1

NINE TEST MATRICES

In order to test programs for the algebraic eigenproblem and linear equations, it is
useful to have a set of easily generated matrices whose properties are known. The
following nine real symmetric matrices can be used for this purpose.
Hilbert segment of order n
A i j = l / (i+ j- 1 ) .
This matrix is notorious for its logarithmically distributed eigenvalues. While it
can be shown in theory to be positive definite, in practice it is so ill conditioned
that most eigenvalue or linear-equation algorithms fail for some value of n<20.
Ding Dong matrix
A i j =0·5/(n- i- j+1·5).
The name and matrix were invented by Dr F N Ris of IBM, Thomas J Watson
Research Centre, while he and the author were both students at Oxford. This
Cauchy matrix has few trailing zeros in any elements, so is always represented
inexactly in the machine. However, it is very stable under inversion by elimination
methods. Its eigenvalues have the property of clustering near ± π /2.
Moler matrix
Ai i =i
A i j =min(i, j)-2 for i j.
Professor Cleve Moler devised this simple matrix. It has the very simple Choleski
decomposition given in example 7.1, so is positive definite. Nevertheless, it has
one small eigenvalue and often upsets elimination methods for solving linear-
equation systems.
Frank matrix
A i j=min(i,j).
A reasonably well behaved matrix.
Bordered matrix
Ai i =1
Ai n =A n i =2 1 - i for i n
Ai j = 0 otherwise.
The matrix has (n-2) eigenvalues at 1. Wilkinson (1965, pp 94-7) gives some
discussion of this property. The high degree of degeneracy and the form of the
253
254 Compact numerical methods for computers
‘border’ were designed to give difficulties to a specialised algorithm for matrices of
this form in which I have been interested from time to time.
Diagonal matrix
Ai i =i
Ai j=0 for i j.
This matrix permits solutions to eigenvalue and linear-equation problems to be
computed trivially. It is included in this set because I have known several
programs to fail to run correctly when confronted with it. Sometimes programs
are unable to solve trivial problems because their designers feel they are ‘too
easy.’ Note that the ordering is ‘wrong’ for algorithms 13 and 14.
Wilkinson W+matrix
A i i = [n/2]+1-min( i, n- i+1) for i=1, 2, . . . , n
Ai, i + l = A i + 1 ,i =1 for i=1, 2, . . . , (n-1)
Ai j = 0 for| j - i | > l
where [b] is the largest integer less than or equal to b. The W+matrix (Wilkinson
1965, p 308) is normally given odd order. This tridiagonal matrix then has
several pairs of close eigenvalues despite the fact that no superdiagonal element is
small. Wilkinson points out that the separation between the two largest eigen-
values is of the order of (n!)-2 so that the power method will be unable to
separate them unless n is very small.
Wilkinson W-matrix
Ai i = [ n/ 2 ] + 1 -i for i=1, 2, . . . , n
Ai, i + l = A i+ l , l for i=1, 2, . . . , (n-1)
Ai j=0 for|j-i|>1
where [b] is the largest integer less than or equal to b. For odd order, this matrix
has eigenvalues which are pairs of equal magnitude but opposite sign. The
magnitudes of these are very close to some of those of the corresponding W+
matrix.
Ones
Ai j =1 for all i,j.
This matrix is singular. It has only rank one, that is, (n-1) zero eigenvalues.
The matrices described here may all be generated by the Pascal procedure
MATRIXIN.PAS, which is on the software diskette. This procedure also allows for
keyboard entry of matrices.
 Appendix 2

LIST OF ALGORITHMS

Algorithm 1. Singular-value decomposition 36

Algorithm 2. Least-squares solution via singular-value decomposition 42
Algorithm 3. Givens’ reduction of a real rectangular matrix 51
Algorithm 4. Givens’ reductions, singular-value decomposition and least-
squares solution 56
Algorithm 5. Gauss elimination with partial pivoting 75
Algorithm 6. Gauss elimination back-substitution 77
Algorithm 7. Choleski decomposition in compact storage 88
Algorithm 8. Choleski back-substitution 89
Algorithm 9. Bauer-Reinsch inversion of a positive definite symmetric
matrix 99
Algorithm 10. Inverse iteration via Gauss elimination 106
Algorithm 11. Standardisation of a complex vector 111
Algorithm 12. Residuals of a complex eigensolution 112
Algorithm 26. Eigensolutions of a complex matrix by Eberlein’s method 113
Algorithm 13. Eigensolutions of a real symmetric matrix via the singular-
value decomposition 123
Algorithm 14. A Jacobi algorithm for eigensolutions of a real symmetric
matrix 128
Algorithm 15. Solution of a generalised matrix eigenvalue problem by two
applications of the Jacobi algorithm 137
Algorithm 16. Grid search along a line 149
Algorithm 17. Minimisation of a function of one variable 154
Algorithm 18. Root-finding by bisection and False Position 162
Algorithm 19. A Nelder-Mead minimisation procedure 173
Algorithm 20. Axial search 179
Algorithm 27. Hooke and Jeeves minimiser 183
Algorithm 21. Variable metric minimiser 192
Algorithm 22. Function minimisation by conjugate gradients 200
Algorithm 23. Modified Marquardt method for minimising a nonlinear
sum-of-squares function 212
Algorithm 24. Solution of a consistent set of linear equations by conjugate
gradients 236
Algorithm 25. Rayleigh quotient minimisation by conjugate gradients 246

255
 Appendix 3

LIST OF EXAMPLES

Example 2.1. Mass-spectrograph calibration 20

Example 2.2. Ordinary differential equations: a two-point boundary
value problem 20
Example 2.3. Least squares 23
Example 2.4. Surveying-data fitting 24
Example 2.5. Illustration of the matrix eigenvalue problem 28
Example 3.1. The generalised inverse of a rectangular matrix via the
singular-value decomposition 44
Example 3.2. Illustration of the use of algorithm 2 45
Example 4.1. The operation of Givens’ reduction 52
Example 4.2. The use of algorithm 4 62
Example 6.1. The use of linear equations and linear least-squares prob-
lems 77
Example 7.1. The Choleski decomposition of the Moler matrix 91
Example 7.2. Solving least-squares problems via the normal equations 92
Example 8.1. The behaviour of the Bauer-Reinsch Gauss-Jordan in-
version 100
Example 9.1. Inverse iteration 108
Example 9.2. Eigensolutions of a complex matrix 117
Example 10.1. Principal axes of a cube 125
Example 10.2. Application of the Jacobi algorithm in celestial mechanics 131
Example 11.1. The generalised symmetric eigenproblem: the anhar-
monic oscillator 138
Example 12.1. Function minimisation-optimal operation of a public
lottery 144
Example 12.2. Nonlinear least squares 144
Example 12.3. An illustration of a system of simultaneous nonlinear
equations 144
Example 12.4. Root-finding 145
Example 12.5. Minimum of a function of one variable 146
Example 13.1. Grid and linear search 156
Example 13.2. A test of root-finding algorithms 164
Example 13.3. Actuarial calculations 165
Example 14.1. Using the Nelder-Mead simplex procedure (algorithm 19) 180
Example 15.1. Illustration of the variable metric algorithm 21 196
Example 16.1. Conjugate gradients minimisation 204
Example 17.1. Marquardt’s minimisation of a nonlinear sum of squares 216
Example 18.1. Optimal operation of a public lottery 228
256
 List of examples 257
Example 18.2. Market equilibrium and the nonlinear equations that re-
sult 231
Example 18.3. Magnetic roots 232
Example 19.1. Solution of Fröberg’s differential equation (example 2.2) 238
Example 19.2. Surveying-data fitting 240
Example 19.3. Conjugate gradients for inverse iteration and Rayleigh
quotient minimisation 249
Example 19.4. Negative definite property of Fröberg’s matrix 251
 Appendix 4

FILES ON THE SOFTWARE DISKETTE

The files on the diskette fall into several categories. For the new user of the diskette,
we strongly recommend looking at the file

README.CNM

which contains notes of any errors or additions to material in either the book or the
diskette. This can be displayed by issuing a command

TYPE(drive:)README.CNM

where drive: is the disk drive specification for the location of the README.CNM
file. The file may also be printed, or viewed with a text editor.
The algorithms (without comments) are in the files which follow. Only
ALG03A.PAS has not appeared on the pages of the book.

ALG01.PAS
ALG02.PAS
ALG03.PAS
ALG03A.PAS
ALG04.PAS
ALG05.PAS
ALG06.PAS
ALG07.PAS
ALG08.PAS
ALG09.PAS
ALG10.PAS
ALG11.PAS
ALG12.PAS
ALG13.PAS
ALG14.PAS
ALG15.PAS
ALG16.PAS
ALG17.PAS
ALG18.PAS
ALG19.PAS
ALG20.PAS
ALG21.PAS
ALG22.PAS
258
 Files on the software diskette 259
ALG23.PAS
ALG24.PAS
ALG25.PAS
ALG26.PAS
ALG27.PAS

The following files are driver programs to run examples of use of the algorithms.

DR102.PAS -algorithms 1 and 2, svd and least-squares solution

DR03.PAS -algorithm 3, columnwise Givens’ reduction
DR03A.PAS -algorithm 3a, row-wise Givens’ reduction
DR04.PAS -algorithm 4, Givens’ reduction, svd and least-squares solution
DR0506.PAS -algorithms 4 and 5, Gauss elimination and back-substitution
to solve linear equations
DR0708.PAS -algorithms 7 and 8, Choleski decomposition and back-substi-
tution to solve linear equations of a special form
DR09.PAS -algorithm 9, to invert a symmetric, positive-definite matrix
DR10.PAS -algorithm 10, to find eigensolutions of matrices via inverse
iteration using Gauss elimination
DR13.PAS -algorithm 13, eigensolutions of a symmetric matrix via the svd
DR14.PAS -algorithm 14, eigensolutions of a symmetric matrix via a cyclic
Jacobi method
DR15.PAS --algorithm 15, solution of a generalised matrix eigenproblem
via two applications of the Jacobi method
DR1617.PAS -algorithms 16 and 17, grid search and one-dimensional mini-
misation
DR1618.PAS --algorithms 16 and 18, grid search and one-dimensional root-
finding
DR1920.PAS -algorithms 19 and 20, Nelder-Mead function minimiser and
axial search for lower points in the multivariate space
DR21.PAS -algorithm 21, variable metric function minimiser
DR22.PAS -algorithm 22, conjugate gradients function minimiser
DR23.PAS -algorithm 23, modified Marquardt nonlinear least-squares
method
DR24II.PAS -algorithm 24, applied to finding eigensolutions of a symmetric
matrix by inverse iteration
DR24LE.PAS -algorithm 24, applied to finding solutions of linear equations
DR24LS.PAS --algorithm 24, applied to solving least-squares problems
DR25.PAS -algorithm 25, solutions of a generalised symmetric eigenprob-
lem by conjugate gradients minimisation of the Rayleigh
quotient
DR26.PAS -algorithms 26, 11, and 12, to find eigensolutions of a general
complex matrix. standardise the eigenvectors and compute
residuals
DR27.PAS -algorithm 27, Hooke and Jeeves function minimiser
260 Compact numerical methods for computers
The following support codes are needed to execute the driver programs:

CALCEPS.PAS --to compute the machine precision for the Turbo Pascal com-
puting environment in which the program is compiled
CONSTYPE.DEF ---a set of constant and type specifications common to the codes
CUBEFN.PAS ---a cubic test function of one variable with minimum at 0.81650
FNMIN.PAS ---a main program to run function minimisation procedures
GENEVRES.PAS ---residuals of a generalised eigenvalue problem
GETOBSN.PAS ---a procedure to read a single observation for several variables
(one row of a data matrix)
HTANFN.PAS ---the hyperbolic tangent, example 13.2
JJACF.PAS ---Jaffrelot’s autocorrelation problem, example 14.1
MATCOPY.PAS ---to copy a matrix
MATMUL.PAS ---to multiply two matrices
MATRIXIN.PAS ---to create or read in matrices
PSVDRES.PAS ---to print singular-value decomposition results
QUADFN.PAS ---real valued test function of x for [1D] minimisation and root-
finding
RAYQUO.PAS ---to compute the Rayleigh quotient for a generalised eigenvalue
problem
RESIDS.PAS ---to compute residuals for linear equations and least-squares
problems
ROSEN.PAS ---to set up and compute function and derivative information for
the Rosenbrock banana-shaped valley test problem
SPENDFN.PAS ---the expenditure example, illustrated in example 12.5 and
example 13.1
STARTUP.PAS ---code to read the names of and open console image and/or
console control files for driver programs. This common code
segment is not a complete procedure, so cannot be included in
Turbo Pascal 5.0 programs.
SVDTST.PAS ---to compute various tests of a singular-value decomposition
TDSTAMP.PAS ---to provide a time and date stamp for output (files). This code
makes calls to the operating system and is useful only for MS-
DOS computing environments. In Turbo Pascal 5.0, there are
utility functions which avoid the DOS call.
VECTORIN.PAS ---to create or read in a vector

The following files provide control information and data to the driver programs.
Their names can be provided in response to the question

File for input of control data ([cr] for keyboard)?

Be sure to include the filename extension (.CNM). The nomenclature follows that for
the DR*.PAS files. In some cases additional examples have been provided. For these
files a brief description is provided in the following list of control files.
 Files on the software diskette 261
EX0102.CNM
EX03.CNM
EX03A.CNM
EX04.CNM
EX0506.CNM
EX0506S.CNM --- a set of equations with a singular coefficient matrix
EX0708.CNM
EX09.CNM
EX10.CNM
EX13.CNM
EX14.CNM
EX15.CNM
EX1617.CNM
EX1618.CNM
EX19.CNM
EX1920.CNM
EX1920J.CNM --- data for the Jaffrelot problem (JJACF.PAS), example 14.1
EX21.CNM
EX22.CNM
EX23.CNM
EX24II.CNM
EX24LE.CNM
EX24LS.CNM
EX24LS1.CNM --- data for example 19.2
EX25.CNM
EX26.CNM
EX26A.CNM
EX27J.CNM --- data for the Jaffrelot problem (JJACF.PAS), example 14.1.
EX27R.CNM --- console control file for the regular test problem, the Rosen-
brock test function (ROSEN.PAS)

If the driver programs have been loaded and compiled to saved executable (.COM)
files, then we can execute these programs by typing their names, e.g. DR0102. The
user must then enter command information from the keyboard. This is not difficult,
but it is sometimes useful to be able to issue such commands from a file. Such a
BATch command file (.BAT extension) is commonly used in MS-DOS systems. In the
driver programs we have included compiler directives to make this even easier to use
by allowing command input to come from a file. A batch file EXAMPLE.BAT which
could run drivers for algorithms 1 through 6 would have the form

rem EXAMPLE.BAT
rem runs Nash Algorithms 1 through 6 automatically
DR0102<DR0102X.
DR03A<DR03AX.
DR03<DR03X.
DR04<DR04X.
DR0506<DR0506X.
262 Compact numerical methods for computers
The files which end in an ‘X.’ contain information to control the drivers, in fact, they
contain the names of the EX*.CNM control files. This facility is provided to allow
for very rapid testing of all the codes at once (the technical term for this is ‘regression
testing’). Note that console image files having names of the form OUT0102 are
created, which correspond in form to the driver names, i.e. DR0102.PAS. The
command line files present on the disk are:

DR0102X. DR03AX. DR03X. DR04X. DR0506X. DR0708X.

DR09X. DR10X. DR13X. DR14X. DR15X. DR1617X.
DR1618X. DR19X. DR21X. DR22X. DR23X. DR24IIX.
DR24LEX. DR24LSX. DR25X. DR26X. DR27X.

Users may wish to note that there are a number of deficiencies with version 3.01 a of
Turbo Pascal. I have experienced some difficulty in halting programs with the
Control-C or Control-Break keystrokes, in particular when the program is waiting
for input. In some instances, attempts to halt the program seem to interfere with the
files on disk, and the ‘working’ algorithm file has been over-written! On some
occasions, the leftmost characters entered from the keyboard are erased by READ
instructions. From the point of view of a software developer, the absence of a facility
to compile under command of a BATch command file is a nuisance. Despite these
faults, the system is relatively easy to use. Many of the faults of Turbo Pascal 3.01a
have been addressed in later versions of the product. We anticipate that a diskette of
the present codes adapted for version 5.0 of Turbo Pascal will be available about the
time the book is published. Turbo Pascal 5.0 is, however, a much ‘larger’ system in
terms of memory requirements.
 BIBLIOGRAPHY

ABKAMOWITZ M and STEGUN I A 1965 Handbook of Mathematical Functions with Formulas, Graphs and
Mathematical Tables (New York: Dover)
ACTON F S 1970 Numerical Methods that Work (New York: Harper and Row)
BARD Y 1967 Nonlinear Parameter Estimation and Programming (New York: IBM New York Scientific
Center)
---1970 Comparison of gradient methods for the solution of nonlinear parameter estimation problems
SIAM J. Numer. Anal. 7 157-86
--1974 Nonlinear Parameter Estimation (New York/London: Academic)
BATES D M and WATTS D G 1980 Relative curvature measures of nonlinearity J. R. Stat. Soc. B 42 1-25
---1981a A relative offset orthogonality convergence criterion for nonlinear least squares Technometrics
23 179-83
---1988 Nonlinear Least Squares (New York: Wiley)
BAUER F L and REINSCH C 1971 Inversion of positive definite matrices by the Gauss-Jordan method in
linear algebra Handbook for Automatic Computation vol 2, eds J H Wilkinson and C Reinsch (Berlin:
Springer) contribution l/3 (1971)
BEALE E M L 1972 A derivation of conjugate gradients Numerical Methods for Nonlinear Optimization ed.
F A Lootsma (London: Academic)
BELSLEY D A, KUH E and WELSCH R E 1980 Regression Diagnostics: Identifying Influential Data and
Sources of Collinearity (New York/Toronto: Wiley)
BIGGS M C 1975 Some recent matrix updating methods for minimising sums of squared terms Hatfield
Polytechnic, Numerical Optimization Centre, Technical Report 67
BOOKER T H 1985 Singular value decomposition using a Jacobi algorithm with an unbounded angle of
rotation PhD Thesis (Washington, DC: The American University)
BOWDLER H J, MARTIN R S, PETERS G and WILKINSON J H 1966 Solution of real and complex systems of
linear equations Numer. Math. 8 217-34; also in Linear Algebra, Handbook for Automatic Computation
vol 2, eds J H Wilkinson and C Reinsch (Berlin: Springer) contribution l/7 (1971)
BOX G E P 1957 Evolutionary operation: a method for increasing industrial productivity Appl. Stat. 6
81-101
BOX M J 1965 A new method of constrained optimization and a comparison with other methods Comput.
J. 8 42-52
BOX M J, DAVIES D and SWANN W H 1971 Techniques d’optimisation non lintéaire, Monographie No 5 (Paris:
Entreprise Moderne D’ Edition) Original English edition (London: Oliver and Boyd)
BRADBURY W W and FLETCHER R 1966 New iterative methods for solution of the eigenproblem Numer.
Math. 9 259-67
BREMMERMANN H 1970 A method of unconstrained global optimization Math. Biosci. 9 1-15
BRENT R P 1973 Algorithms for Minimization Without Derivatives (Englewood Cliffs, NJ: Prentice-Hall)
BROWN K M and GEARHART W B 1971 Deflation techniques for the calculation of further solutions of
nonlinear systems Numer. Math. 16 334-42
BROYDEN C G 1970a The convergence of a class of double-rank minimization algorithms, pt 1 J. Inst.
Maths Applies 6 76-90
---1970b The convergence of a class of double-rank minimization algorithms, pt 2 J. Inst. Maths Applies
6 222-31
---1972 Quasi-Newton methods Numerical methods for Unconstrained Optimization ed. W Murray
(London: Academic) pp 87-106
263
264 Compact numerical methods for computers
BUNCH J R and NEILSEN C P 1978 Updating the singular value decomposition Numerische Mathematik 31
111-28
BUNCH J R and ROSE D J (eds) 1976 Sparse Matrix Computation (New York: Academic)
BUSINGER P A 1970 Updating a singular value decomposition (ALGOL programming contribution, No 26)
BIT 10 376-85
CACEI M S and CACHERIS W P 1984 Fitting curves to data (the Simplex algorithm is the answer) Byte 9
340-62
CAUCHY A 1848 Méthode générale pour la resolution des systémes d’équations simultanées C. R. Acad.
Sci., Paris 27 536-8
CHAMBERS J M 1969 A computer system for fitting models to data Appl. Stat. 18 249-63
---1971 Regression updating J. Am. Stat. Assoc. 66 744-8
---1973 Fitting nonlinear models: numerical techniques Biometrika 60 1-13
CHARTRES B A 1962 Adaptation of the Jacobi methods for a computer with magnetic tape backing store
Comput. J. 5 51-60
CODY W J and WAITE W 1980 Software Manual for the Elementary Functions (Englewood Cliffs. NJ:
Prentice Hall)
CONN A R 1985 Nonlinear programming. exact penalty functions and projection techniques for non-
smooth functions Boggs, Byrd and Schnabel pp 3-25
C OONEN J T 1984 Contributions to a proposed standard for binary floating-point arithmetic PhD
Dissertation University of California, Berkeley
CRAIG R J and EVANS J W c. 1980A comparison of Nelder-Mead type simplex search procedures Technical
Report No 146 (Lexington, KY: Dept of Statistics, Univ. of Kentucky)
CRAIG R J, EVANS J W and ALLEN D M 1980 The simplex-search in non-linear estimation Technical Report
No 155 (Lexington, KY: Dept of Statistics. Univ. of Kentucky)
CURRY H B 1944 The method of steepest descent for non-linear minimization problems Q. Appl. Math. 2
258-61
DAHLQUIST G and BJÖRAK A 1974 Numerical Methods (translated by N Anderson) (Englewood Cliffs. NJ:
Prentice-Hall)
DANTZIG G B 1979 Comments on Khachian’s algorithm for linear programming Technical Report No
SOL 79-22 (Standford, CA: Systems Optimization Laboratory, Stanford Univ.)
DAVIDON W C 1959 Variable metric method for minimization Physics and Mathematics, AEC Research
and Development Report No ANL-5990 (Lemont, IL: Argonne National Laboratory)
---1976 New least-square algorithms J. Optim. Theory Applic. 18 187-97
---1977 Fast least squares algorithms Am. J. Phys. 45 260-2
DEMBO R S, EISENSTAT S C and STEIHAUG T 1982 Inexact Newton methods SIAM J. Numer. Anal. 19
400-8
DEMBO R S and STEIHAUG T 1983 Truncated-Newton algorithms for large-scale unconstrained optimiza-
tion Math. Prog. 26 190-212
DENNIS J E Jr, GAY D M and WELSCH R E 1981 An adaptive nonlinear least-squares algorithm ACM
Trans. Math. Softw. 7 348-68
DENNIS J E Jr and SCHNABEL R 1983 Numerical Methods far Unconstrained Optimization and Nonlinear
Equations (Englewood Cliffs, NJ: Prentice-Hall)
DIXON L C W 1972 Nonlinear Optimisation (London: The English Universities Press)
DIXON L C W and SZEGÖ G P (eds) 1975 Toward Global Optimization (Amsterdam/Oxford: North-
Holland and New York: American Elsevier)
---(eds) 1978 Toward Global Optimization 2 (Amsterdam/Oxford: North-Holland and New York:
American Elsevier)
DONALDSON J R and SCHNABEL R B 1987 Computational experience with confidence regions and
confidence intervals for nonlinear least squares Technometrics 29 67-82
DONGARRA and GROSSE 1987 Distribution of software by electronic mail Commun. ACM 30 403-7
DRAPER N R and SMITH H 1981 Applied Regression Analysis 2nd edn (New York/Toronto: Wiley)
EASON E D and F ENTON R G 1972 Testing and evaluation of numerical methods for design
optimization Report No lJTME-TP7204 (Toronto, Ont.: Dept of Mechanical Engineering, Univ. of
Toronto)
---1973 A comparison of numerical optimization methods for engineering design Trans. ASME J. Eng.
Ind. paper 73-DET-17, pp l-5
 Bibliography 265
EVANS D J (ed.) 1974 Software for Numerical Mathematics (London: Academic)
EVANS J W and CRAIG R J 1979 Function minimization using a modified Nelder-Mead simplex search
procedure Technical Report No 144 (Lexington, KY: Dept of Statistics, Univ. of Kentucky)
FIACCO A V and MCCORMICK G P 1964 Computational algorithm for the sequential unconstrained
minimization technique for nonlinear programming Mgmt Sci. 10 601-17
---1966 Extensions of SUMT for nonlinear programming: equality constraints and extrapolation Mgmt
Sci. 12 816-28
FINKBEINER D T 1966 Introduction to Matrices and Linear Transformations (San Francisco: Freeman)
FLETCHER R 1969 Optimization Proceedings of a Symposium of the Institute of Mathematics and its
Applications, Univ. of Keele, 1968 (London: Academic)
---1970 A new approach to variable metric algorithms Comput. J. 13 317-22
---1971 A modified Marquardt subroutine for nonlinear least squares Report No AERE-R 6799
(Harwell, UK: Mathematics Branch, Theoretical Physics Division, Atomic Energy Research Establish-
ment)
---1972 A FORTRAN subroutine for minimization by the method of conjugate gradients Report No
AERE-R 7073 (Harwell, UK: Theoretical Physics Division, Atomic Energy Research Establishment)
---1980a Practical Methods of Optimization vol 1: Unconstrained Optimization (New York/Toronto:
Wiley)
---1980b Practical Methods of Optimization vol 2: Constrained Optimization (New York/Toronto:
Wiley)
FLETCHER R and POWELL M J D 1963 A rapidly convergent descent method for minimization Comput. J. 6
163-8
FLETCHER R and REEVES C M 1964 Function minimization by conjugate gradients Comput. J. 7 149-54
FORD B and HALL G 1974 The generalized eigenvalue problem in quantum chemistry Comput. Phys.
Commun. 8 337-48
FORSYTHE G E and HENRICI P 1960 The cyclic Jacobi method for computing the principal values of a
complex matrix Trans. Am. Math. Soc. 94 l-23
FORSYTHE G E, MALCOLM M A and MOLER C E 1977 Computer Methods for Mathematical Computations
(Englewood Cliffs, NJ: Prentice-Hall)
FRIED I 1972 Optimal gradient minimization scheme for finite element eigenproblems J . Sound Vib. 20
333-42
FRÖBERG C 1965 Introduction to Numerical Analysis (Reading, Mass: Addison-Wesley) 2nd edn, 1969
GALLANT A R 1975 Nonlinear regression Am. Stat. 29 74-81
GASS S I 1964 Linear Programming 2nd edn (New York/Toronto: McGraw-Hill)
GAUSS K F 1809 Theoria Motus Corporum Coelestiam Werke Bd. 7 240-54
GAY D M 1983 Remark on algorithm 573 (NL2SOL: an adaptive nonlinear least squares algorithm) ACM
Trans. Math. Softw. 9 139
GENTLEMAN W M 1973 Least squares computations by Givens’ transformations without square roots J.
Inst. Maths Applies 12 329-36
GENTLEMAN W M and MAROVICH S B 1974 More on algorithms that reveal properties of floating point
arithmetic units Commun. ACM 17 276-7
GERADIN M 1971 The computational efficiency of a new minimization algorithm for eigenvalue analysis J.
Sound Vib. 19 319-31
GILL P E and MURRAY W (eds) 1974 Numerical Methods for Constrained Optimization (London:
Academic)
---1978 Algorithms for the solution of the nonlinear least squares problem SIAM J. Numer. Anal. 15
977-92
G ILL P E, M URRAY W and W RIGHT M H 1981 Practical Optimization (London: Academic)
GOLUB G H and PEREYRA V 1973 The differentiation of pseudo-inverses and nonlinear least squares
problems whose variables separate SIAM J. Numer. Anal. 10 413-32
GOLUB G H and STYAN G P H 1973 Numerical computations for univariate linear models J. Stat. Comput.
Simul. 2 253-74
GOLUB G H and VAN LOAN C F 1983 Matrix Computations (Baltimore, MD: Johns Hopkins University
Press)
GREGORY R T and KARNEY D L 1969 Matrices for Testing Computational Algorithms (New York: Wiley
Interscience)
266 Compact numerical methods for computers
HADLEY G 1962 Linear Programming (Reading, MA: Addison-Wesley)
HAMMARLING S 1974 A note on modifications to the Givens’ plane rotation J. Inst. Maths Applics 13
215-18
HARTLEY H O 1948 The estimation of nonlinear parameters by ‘internal least squares’ Biometrika 35 32-45
----1961 The modified Gauss-Newton method for the fitting of non-linear regression functions by least
squares Technometrics 3 269-80
HARTLEY H O and BOOKER A 1965 Nonlinear least squares estimation Ann. Math. Stat. 36 638-50
HEALY M J R 1968 Triangular decomposition of a symmetric matrix (algorithm AS6) Appl Srat. 17 195- 7
HENRICI P 1964 Elements of Numerical Analysis (New York: Wiley)
HESTENES M R 1958 Inversion of matrices by biorthogonahzation and related results J. Soc. Ind. Appl.
Math. 5 51-90
---1975 Pseudoinverses and conjugate gradients Commun. ACM 18 40-3
HESTENES M R and STIFFEL E 1952 Methods of conjugate gradients for solving linear systems J. Res. Nat.
Bur. Stand. 49 409-36
HILLSTROM K E 1976 A simulation test approach to the evaluation and comparison of unconstrained
nonlinear optimization algorithms Argonne National Laboratory Report ANL-76-20
HOCK W and SCHITTKOWSKI K 1981 Test examples for nonlinear programming codes Lecture Notes in
Economics and Mathematical Systems 187 (Berlin: Springer)
HOLT J N and FLETCHER R 1979 An algorithm for constrained nonlinear least squares J. Inst. Maths
Applics 23 449-63
HOOKE R and JEEVES T A 1961 ‘Direct Search’ solution of numerical and statistical problems J. ACM 8
212-29
JACOBI C G J 1846 Uber ein leichtes Verfahren. die in der Theorie der Sakularstorungen vorkommenden
Gleichungen numerisch aufzulosen Crelle's J. 30 51-94
JACOBY S L S. KOWALIK J S and PIZZO J T 1972 Iterative Methods for Nonlinear Optimization Problems
(Englewood Cliff‘s, NJ: Prentice Hall)
JENKINS M A and TRAUB J F 1975 Principles for testing polynomial zero-finding programs ACM Trans.
Math. Softw. 1 26-34
JONES A 1970 Spiral a new algorithm for non-linear parameter estimation using least squares Comput. J.
13 301-8
KAHANER D, MOLER C and NASH S G 1989 Numerical Analysis and Software (Englewood Cliffs. NJ:
Prentice Hall)
KAHANER D and PARLETT B N 1976 How far should you go with the Lanczos process’! Sparse Matrix
Computations eds J R Bunch and D J Rose (New York: Academic) pp 131-44
KAISER H F 1972 The JK method: a procedure for finding the eigenvectors and eigenvalues of a real
symmetric matrix Comput. J. 15 271-3
KARMARKAR N 1984 A new polynomial time algorithm for linear programming Combinatorica 4 373-95
KARPINSKI R 1985 PARANOIA: a floating-point benchmark Byte 10(2) 223-35 (February)
KAUFMAN L 1975 A variable projection method for solving separable nonlinear least squares problems
BIT 15 49-57
KENDALL M G 1973 Time-series (London: Griffin)
KENDALL M G and STEWART A 1958-66 The Advanced Theory of Statistics vols 1-3 (London: Griffin)
KENNEDY W J Jr and GENTLE J E 1980 Statistical Computing (New York: Marcel Dekker)
KERNIGHAN B W and PLAUGER P J 1974 The Elements of Programming Style (New York: McGraw-Hill)
KIRKPATRICK S, GELATT C D Jr and VECCHI M P 1983 Optimization by simulated annealing Science 220
(4598) 671-80
KOWALIK J and OSBORNE M R 1968 Methods for Unconstrained Optimization Problems (New York:
American Elsevier)
KUESTER J L and MIZE H H 1973 Optimization Techniques with FORTRAN (New York London Toronto:
McGraw-Hill)
KUI.ISCH U 1987 Pascal SC: A Pascal extension for scientific computation (Stuttgart: B G Teubner and
Chichester: Wiley)
LANCZOS C 1956 Applied Analysis (Englewood Cliffs. NJ: Prentice Hall)
LAWSON C L and HANSON R J 1974 Solving Least Squares Problems (Englewood Cliffs, NJ: Prentice Hall)
LEVENBERG K 1944 A method for the solution of certain non-linear problems in least squares Q. Appl.
Math. 2 164-8
 Bibliography 267
LOOTSMA F A (ed.) 1972 Numerical Methods for Non-Linear Optimization (London/New York: Academic)
MAINDONALD J H 1984 Statistical Computation (New York: Wiley)
MALCOLM M A 1972 Algorithms to reveal properties of floating-point arithmetic Commun. ACM 15
949-51
MARQUARDT D W 1963 An algorithm for least-squares estimation of nonlinear parameters J. SIAM 11
431-41
---1970 Generalized inverses, ridge regression, biased linear estimation, and nonlinear estimation
Technometrics 12 59l-612
MCKEOWN J J 1973 A comparison of methods for solving nonlinear parameter estimation problems
Identification & System Parameter Estimation, Proc. 3rd IFAC Symp. ed. P Eykhoff (The Hague: Delft)
pp 12-15
-- 1974 Specialised versus general purpose algorithms for minimising functions that are sums of squared
terms Hatfield Polytechnic, Numerical Optimization Centre Technical Report No 50, Issue 2
MEYER R R and ROTH P M 1972 Modified damped least squares: an algorithm for non-linear estimation J.
Inst. Math. Applic. 9 218-33
MOLER C M and VAN LOAN C F 1978 Nineteen dubious ways to compute the exponential of a matrix
SIAM Rev. 20 801-36
MORÉ J J, GARBOW B S and HILLSTROM K E 1981 Testing unconstrained optimization software ACM
Trans. Math. Softw. 7 17-41
MOSTOW G D and SAMPSON J H 1969 Linear Algebra (New York: McGraw-Hill)
MURRAY W (ed.) 1972 Numerical Methods for Unconstrained Optimization (London: Academic)
NASH J C 1974 The Hermitian matrix eigenproblem HX=eSx using compact array storage Comput.
Phys. Commun. 8 85-94
---1975 A one-sided transformation method for the singular value decomposition and algebraic
eigenproblem Comput. J. 18 74-6
---1976 An Annotated Bibliography on Methods for Nonlinear Least Squares Problems Including Test
Problems (microfiche) (Ottawa: Nash Information Services)
---1977 Minimizing a nonlinear sum of squares function on a small computer J. Inst. Maths Applics 19
231-7
---1979a Compact Numerical Methods for Computers: Linear Algebra and Function Minimisation
(Bristol: Hilger and New York: Halsted)
---1979b Accuracy of least squares computer programs: another reminder: comment Am. J. Ag. Econ.
61 703-9
---1980 Problémes mathématiques soulevés par les modéles économiques Can. J. Ag. Econ. 28 51-7
---1981 Nonlinear estimation using a microcomputer Computer Science and Statistics: Proceedings of
the 13th Symposium on the Interface ed. W F Eddy (New York: Springer) pp 363-6
---1984a Effective Scientific Problem Solving with Small Computers (Reston, VA: Reston Publishing) (all
rights now held by J C Nash)
---1984b LEQB05: User Guide - A Very Small Linear Algorithm Package (Ottawa, Ont.: Nash
Information Services Inc.)
---1985 Design and implementation of a very small linear algebra program package Commun. ACM 28
89-94
---1986a Review: IMSL MATH/PC-LIBRARY Am. Stat. 40 301-3
---1986b Review: IMSL STAT/PC-LIBRARY Am. Stat. 40 303-6
---1986c Microcomputers, standards, and engineering calculations Proc. 5th Canadian Conf. Engineer-
ing Education, Univ. of Western Ontario, May 12-13, 1986 pp 302-16
NASH J C and LEFKOVITCH L P 1976 Principal components and regression by singular value decomposition
on a small computer Appl. Stat. 25 210-16
---1977 Programs for Sequentially Updated Principal Components and Regression by Singular Value
Decomposition (Ottawa: Nash Information Services)
NASH J C and NASH S G 1977 Conjugate gradient methods for solving algebraic eigenproblems Proc.
Symp. Minicomputers and Large Scale Computation, Montreal ed. P Lykos (New York: American
Chemical Society) pp 24-32
---1988 Compact algorithms for function minimisation Asia-Pacific J. Op. Res. 5 173-92
NASH J C and SHLIEN S 1987 Simple algorithms for the partial singular value decomposition Comput. J. 30
268-75
268 Compact numerical methods for computers
NASH J C and TEETER N J 1975 Building models: an example from the Canadian dairy industry Can. Farm.
Econ. 10 17-24
NASH J C and WALKER-SMITH M 1986 Using compact and portable function minimization codes in
forecasting applications INFOR 24 158-68
-- 1987 Nonlinear Parameter Estimation, an Integrated System in Basic (New York: Marcel Dekker)
NASH J C and WANG R L C 1986 Algorithm 645 Subroutines for testing programs that compute the
generalized inverse of a matrix ACM Trans. Math. Softw. 12 274-7
N ASH S G 1982 Truncated-Newton methods Report No STAN-CS-82-906 (Stanford, CA: Dept of
Computer Science, Stanford Univ.)
---1983 Truncated-Newton methods for large-scale function minimization Applications of Nonlinear
Programming to Optimization and Control ed. H E Rauch (Oxford: Pergamon) pp 91-100
---1984 Newton-type minimization via the Lanczos method SIAM J. Numer. Anal. 21 770-88
---1985a Preconditioning of truncated-Newton methods SIAM J. Sci. Stat. Comp. 6 599-616
---1985b Solving nonlinear programming problems using truncated-Newton techniques Boggs, Byrd
and Schnabel pp 119-36
NASH S G and RUST B 1986 Regression problems with bounded residuals Technical Report No 478
(Baltimore, MD: Dept of Mathematical Sciences, The Johns Hopkins University)
NELDER J A and MEAD R 1965 A simplex method for function minimization Comput. J. 7 308-13
NEWING R A and CUNNINGHAM J 1967 Quantum Mechanics (Edinburgh: Oliver and Boyd)
OLIVER F R 1964 Methods of estimating the logistic growth function Appl. Stat. 13 57-66
---1966 Aspects of maximum likelihood estimation of the logistic growth function JASA 61 697-705
OLSSON D M and NELSON L S 1975 The Nelder-Mead simplex procedure for function minimization
Technometrics 17 45-51; Letters to the Editor 3934
O’NEILL R 1971 Algorithm AS 47: function minimization using a simplex procedure Appl. Stat. 20 338-45
OSBORNE M R 1972 Some aspects of nonlinear least squares calculations Numerical Methods for Nonlinear
Optimization ed. F A Lootsma (London: Academic) pp 171-89
PAIGE C C and SAUNDERS M A 1975 Solution of sparse indefinite systems of linear equations SIAM J.
Numer. Anal. 12 617-29
PAULING L and WILSON E B 1935 Introduction to Quantum Mechanics with Applications to Chemistry (New
York: McGraw-Hill)
PENROSE R 1955 A generalized inverse for matrices Proc. Camb. Phil. Soc. 51 406-13
PERRY A and SOLAND R M 1975 Optimal operation of a public lottery Mgmt. Sci. 22 461-9
PETERS G and WILKINSON J H 1971 The calculation of specified eigenvectors by inverse iteration Linear
Algebra, Handbook for Automatic Computation vol 2, eds J H Wilkinson and C Reinsch (Berlm:
Springer) pp 418-39
---1975 On the stability of Gauss-Jordan elimination with pivoting Commun. ACM 18 20-4
PIERCE B O and FOSTER R M 1956 A Short Table of Integrals 4th edn (New York: Blaisdell)
POLAK E and RIBIERE G 1969 Note sur la convergence de méthodes de directions conjugées Rev. Fr. Inf.
Rech. Oper. 3 35-43
POWELL M J D 1962 An iterative method for stationary values of a function of several variables Comput. J.
5 147 51
---1964 An efficient method for finding the minimum of a function of several variables without
calculating derivatives Comput. J. 7 155-62
---1975a Some convergence properties of the conjugate gradient method CSS Report No 23 (Harwell,
UK: Computer Science and Systems Division, Atomic Energy Research Establishment)
----1975b Restart procedures for the conjugate gradient method CSS Report No 24 (Harwell, UK:
Computer Science and Systems Division, Atomic Energy Research Establishment)
---1981 Nonlinear Optimization (London: Academic)
PRESS W H, FLANNERY B P, TEUKOLSKY S A and VETTERLING W T (1986/88) Numerical Recipes (in
Fortran/Pascal/C), the Art of Scientific Computing (Cambridge, UK: Cambridge University Press)
RALSTON A 1965 A First Course in Numerical Analysis (New York: McGraw-Hill)
RATKOWSKY D A 1983 Nonlinear Regression Modelling (New York: Marcel-Dekker)
REID J K 1971 Large Sparse Sets of Linear Equations (London: Academic)
RHEINBOLDT W C 1974 Methods for Solving Systems of Nonlinear Equations (Philadelphia: SIAM)
RICE J 1983 Numerical Methods Software and Analysis (New York: McGraw-Hill)
 Bibliography 269
RILEY D D 1988 Structured programming: sixteen years later J. Pascal, Ada and Modula-2 7 42-8
ROSENBKOCK H H 1960 An automatic method for finding the greatest or least value of a function Comput.
J. 3 175-84
ROSS G J S 1971 The efficient use of function minimization in non-linear maximum-likelihood estimation
Appl. Stat. 19 205-21
---1975 Simple non-linear modelling for the general user Warsaw: 40th Session of’ the International
Statistical Institute 1-9 September 1975, ISI/BS Invited Paper 81 pp 1-8
RUHE A and WEDIN P-A 1980 Algorithms for separable nonlinear least squares problems SIAM Rev. 22
318-36
RUHE A and WIBERG T 1972 The method of conjugate gradients used in inverse iteration BIT 12 543-54
RUTISHAUSER H 1966 The Jacobi method for real symmetric matrices Numer. Math. 9 1-10; also in Linear
Algebra, Handbook for Automatic Computation vol 2, eds J H Wilkinson and C Reinsch (Berlin:
Springer) pp 202-11 (1971)
SARGENT R W H and SEBASTIAN D J 1972 Numerical experience with algorithms for unconstrained
minimisation Numerical Methods for Nonlinear Optimization ed. F A Lootsma (London: Academic) pp
445-68
SCHNABEL R B, KOONTZ J E and WEISS B E 1985 A modular system of algorithms for unconstrained
minimization ACM Trans. Math. Softw. 11 419-40
SCHWARZ H R, R UTISHAUSER H and S TIEFEL E 1973 Numerical Analysis of Symmetric Matrices
(Englewood Cliffs, NJ: Prentice- Hall)
SEARLE S R 1971 Linear Models (New York: Wiley)
SHANNO D F 1970 Conditioning of quasi-Newton methods for function minimization Math. Comput. 24
647-56
SHEARER J M and WOLFE M A 1985 Alglib, a simple symbol-manipulation package Commun. ACM 28
820-5
SMITH F R Jr and SHANNO D F 1971 An improved Marquardt procedure for nonlinear regressions
Technometrics 13 63-74
SORENSON H W 1969 Comparison of some conjugate direction procedures for function minimization J.
Franklin Inst. 288 421-41
SPANG H A 1962 A review of minimization techniques for nonlinear functions SIAM Rev. 4 343-65
SPENDLEY W 1969 Nonlinear least squares fitting using a modified Simplex minimization method Fletcher
pp 259-70
SPENDLEY W, HEXT G R and HIMSWORTH F R 1962 Sequential application of simplex designs in
optimization and evolutionary operation Technometric. 4 441-61
STEWART G W 1973 Introduction to Matrix Computations (New York: Academic)
---1976 A bibliographical tour of the large, sparse generalized eigenvalue problem Sparse Matrix
Computations eds J R Bunch and D J Rose (New York: Academic) pp 113-30
---1987 Collinearity and least squares regression Stat. Sci. 2 68-100
STRANG G 1976 Linear Algebra and its Applications (New York: Academic)
SWANN W H 1974 Direct search methods Numerical Methods for Unconstrained Optimization ed. W
Murray (London/New York: Academic)
SYNGE J L and GRIFFITH B A 1959 Principles of Mechanics 3rd edn (New York: McGraw-Hill)
TOINT PH L 1987 On large scale nonlinear least squares calculations SIAM J. Sci. Stat. Comput. 8 416-35
VARGA R S 1962 Matrix Iterative Analysis (Englewood Cliffs. NJ: Prenticee-Hall)
WILKINSON J H 1961 Error analysis of direct methods of matrix inversion J. ACM 8 281-330
---1963 Rounding Errors in Algebraic Processes (London: HMSO)
---1965 The Algebraic Eigenvalue Problem (Oxford: Clarendon)
WILKINSUN J H and REINSCH C (eds) 197 1 Linear Algebra, Handbook for Automatic Computation vol 2
(Berlin: Springer)
WOLFE M A 1978 Numerical Methods for Unconstrained Optimization, an Introduction (Wokingham, MA:
Van Nostrand-Reinhold)
YOURDON E 1975 Techniques of’ Program Structure and Design (Englewood Cliffs, NJ: Prentice-Hall)
ZAMBARDINO R A 1974 Solutions of systems of linear equations with partial pivoting and reduced storage
requirements Comput. J. 17 377-8
270
 INDEX

Abramowitz. M., 4 Bisection. 16 1

Absolute value, 17 for matrix eigenvalues. 133
Acton, F. S.. 104. 146. 162 Björck, A.. 70. 75, 80, 81, 197
Actuarial calculations, 165 Bordered matrix. 253
Addition of observations in least-squares, 64 Boundary-value problem, 20
Algebraic eigenvalue problem. 234 Bowdler, H. J.. 80
ALGOL,13,80,83 Bradbury, W. W., 244
ALGOL-60,80 Bremmerman. H.. 147
ALGOL-68, 80 Brent. R. P., 154, 185
Algorithms, Brown, K. M.. 146.232
informal definition of. 1 Broyden. C. G.. 190
choice of, 13 Businger. P. A.. 63
expression of, 15
list of, 255
c (programming language), 11
Alternative implementation of singular-value
Campey. 182
decomposition. 38
Cancellation of digits. 55
Alternative optima, 230
Cauchy. A., 186,208
Analytic expression for derivatives, 218. 223
Celestial mechanics, 13 1
Anharmonic oscillator. 138
Centroid of points. 168
Annihilator of vector. 26
function value at. 172
APL, 12
Chambers, J. M., 63
Argonne National Laboratory, 10
Chartres, B. A.. 33, 134
Arithmetic. Choice.
machine, 6
in extended Choleski decomposition, 88
operations, 5
of algorithms, 13
Autocorrelation, 180
of algorithms or programs, 14
Axial search, 171, 178
Choleski back-solution, 2 12
Choleski decomposition, 13. 27, 84, 136, 2 12, 253
Back-substitution, 72. 75, 86.93. 136 extension of. 86
with null diagonal elements, 105 Chopping (truncation), 7
Back-transformation, 133 Cobb-Douglas production function, 144
Backward difference, 2 19 Coefficient matrix, 19, 72
Bard, Y.. 207 Collinearity. 30, 45
Base period for index numbers. 77 Column permutations, 75
BASIC ,11,63,123,127 comeig (ALGOL procedure), 110
Basis functions, 138 Compactness of programs, 12
Bauer, F., 97 Comparison of function minimisation
Beale, E. M. L., 198 algorithms, 218, 226
Beale-Sorenson formula. 199 Compiler for a computer programming language,
BFS update of approximate Hessian. 190 91
Bibliography, 263 Complete matrix eigenvalue problem, 119, 135
Biggs, M. C., 207 Complex arithmetic, 83

271
272 Compact numerical methods for computers
Complex matrix, Deletion of observations in least-squares, 64
eigensolutions of, 1 10 Delta,
Complex systems of linear equations, 82 Kronecker, 3 1, 73, 119
Components, Dense matrix, 20, 23
principal, 40, 46 Derivative evaluation count, 217
Computability of a function, 153 Derivatives of a function, 149, 187, 210
Computations, approximation by differences, 21, 217
statistical, 66 in minimisation, 143
Computer, De-scaling,
small, 3 of nonlinear least-squares problem, 223
Conjugacy of search directions, 186, 188, 197, of nonlinear minimisation, 231
244,245 Descent methods for function minimisation, 186
Conjugate gradients, 153, 186, 197, 223, 228, 232, Diagonal matrix, 254
233 Diagonalisation of a real symmetric matrix, 126
in linear algebra, 234 Difference,
Constrained optimisation, 3, 218, 221 replacement of derivative, 21
Constraints, 143 Differential equations,
equality, 221 ordinary, 20
independent, 221 Digit cancellation, 55
inequality, 221 Ding Dong matrix, 122, 253
Contraction of simplex, 168, 170 Direct method for linear equations, 72
Convergence, Direct search methods for function minimisation
criteria for, 5, 15 182
of inverse iteration, 105 Dixon, L. C., 154, 182, 223, 225
of Nelder-Mead search, 180 Doolittle method, 75, 80
of power method, 103 Double precision, 9, 14, 81, 83, 91
Convergence test, 159, 171, 180, 242 Dow Jones index, 77
for inverse iteration, 108
Convex function, 208 E (notation), 17
Corrected R2 statistic, 45 Eason, E. D., 182
Cost of computations, 1, 3 Eberlein, P., 110, 117
Cox, M., 133 ECLIPSE, 52, 96, 128, 153, 156, 159
Cross-products matrix, 49, 66 Effect of Jacobi rotations, 126
Crout method, 75, 80 Eigenproblem,
for complex equations, 83 generalised, 104
Cubic interpolation, 15 1 total or complete, 119
Cubic inverse interpolation, 159 Eigenproblem of a real symmetric matrix,
Cubic-parabola problem, 232 comparison of methods, 133
Cunningham, J., 138,141 Eigensolutions, 28, 31
Cycle or sweep, 35, 49 by singular-value decomposition, 123
Cyclic Jacobi algorithm, 127 of a complex matrix, 117
Cyclic re-ordering, 98 of a real symmetric matrix, 119
Eigenvalue, 28, 135
Dahlquist, G., 70, 75, 80, 81, 197 degenerate, 103
Data General computers, see NOVA or Eigenvalue approximation in inverse iteration,
ECLIPSE 108
Data points, 142 Eigenvalue decomposition of matrix, 135
Davies, 182 Eigenvalue problem,
Davies, Swann and Campey method, 182 matrix or algebraic, 102
Decomposition, Eigenvector, 28, 135
Choleski, 27 Elementary matrices, 73
of a matrix, 26, 49 Elementary operations on matrices, 73
Definiteness of a matrix, 22 Elimination method for linear equations, 72
Degenerate eigenvalues, 120, 125 Elimination of constraints, 22 1
Degrees of freedom, 46 choice in, 223
 Index 273
Equations, Geradin, M., 244, 246
linear, 19, 20, 51 Gerschgorin bound, 136
Equilibration of matrix, 80 Gerschgorin’s theorem, 121
Equivalent function evaluations (efe’s), 227 Gill, P. E., 221, 225
Euclidean norm, 22 Givens’ reduction, 15, 49, 51, 63, 83
Examples, and singular-value decomposition,
list of, 256 implementation, 54
Execution time, 227 for inverse iteration, 105, 109
Expenditure minimisation, 156 of a real rectangular matrix, 51
Exponents of decimal numbers, 17 operation of, 52
Expression of algorithms, 15 singular-value decomposition and least-squares
Extended precision, 14 solution, 56
Extension of simplex, 168, 169, 172 Givens’ tridiagonalisation, 133
Extrapolation, 151 Global minimum, 146
Golub, G. H., 56
GOTO instructions, 12
False Position, 161
Gradient, 186, 188, 197, 208, 226
Fenton, R. G., 182
computed, 226
Financial Times index, 77
of nonlinear sum of squares, 209
Finkbeiner, D. T., 87
of Rayleigh quotient, 245
Fletcher, R., 190, 192, 198, 199, 215, 228, 244
Gradient calculation in conjugate gradients for
Fletcher-Reeves formula, 199
linear equations, 235
FMIN linear search program, 153
Gradient components,
Ford B., 135
‘large’ computed values of, 206
Formulae,
Gram-Schmidt orthogonalisation, 197
Gauss-Jordan, 98
Gregory, R. T., 117
Forsythe, G. E., 127, 153
Grid search, 149, 156, 160
FORTRAN, 10, 56, 63
Griffith, B. A., 125
Forward difference, 2 19
Guard digits, 7
Forward-substitution, 86, 136
Foster, R. M., 139
Frank matrix, 250,253 Hall, G., 135
Fried, I., 246 Hamiltonian operator, 28, 138
Fröberg, C., 21, 127, 238, 251 Hammarling, S., 50
Full-rank case, 23, 66 Hanson, R. J., 64
Function evaluation count, 157, 164, 209, 217, Hartley, H. O., 210, 211
227, 232 Harwell subroutine library, 215
Function minimisation, 142, 207 Hassan, Z., 223
Functions, Healy, M. J. R., 88, 90
penalty, 222 Heaviside function, 222
Hemstitching of function minimisation method,
Galle, 131 186, 208
Gauss elimination, 72, 79, 82, 93 Henderson, B., 153
for inverse iteration, 105, 109 Henrici, P., 127, 162
variations, 80 Hermitian matrix, 137
with partial pivoting, 75 Hessian, 189, 197, 231
Gauss-Jordan reduction, 82, 93 for Rayleigh quotient, 244
Gauss-Newton method, 209, 211, 228 matrix, 187
Gearhart, W. B., 146, 232 Hestenes, M. R., 33, 134, 235, 241
Generalised eigenvalue problem, 135, 234, 242 Heuristic method, 168, 171
Generalised inverse, 44, 66 Hewlett-Packard,
2 and 4 condition, 26 computers, see HP9830
of a matrix, 24 pocket calculators, 5
Generalised matrix eigenvalue problem, 28, 104 Hilbert segment, 108, 253
Gentleman, W. M., 50 Hillstrom, K. E., 227
274 Compact numerical methods for computers
Homogeneity of a function, 244 Jacobi, C.G. J., 126. 127, 131
Hooke and Jeeves method, 182 jacobi (ALGOL procedure), 128, 133
Householder tridiagonalisation, 133 Jacobi algorithm, 126, 136,250
HP9830, 44, 56, 62, 70, 90, 92, 131, 164 cyclic, 127
organisation of, 128
Jacobi rotations,
effect of, 126
IBM 370, 120 Jacobian, 211, 217, 232
IBM 370/168, 56, 128, 167, 196, 239 matrix, 209
I11 conditioning of least-squares problem, 42 Jaffrelot, J. J., 204
Implicit interchanges for pivoting, 81 Jeeves, 185
IMSL, 10 Jenkins, M. A., 143, 148
Indefinite systems of linear equations. 241 Jones, A., 215
Independence,
linear, 20
Index array, 82 Kahan, W., 234
Index numbers, 23, 77 Kaiser, H. F., 134
Infeasible problems, 221 Karney, D. L., 117
Infinity norm, 104 Kendall, M. G., 40, 180
Information loss, 67 Kernighan, B. W., 12
Initial values for parameters, 146 Kowalik, J., 85, 142, 186
Inner product, 28, 245 Kronecker delta, 3 173, 119
Insurance premium calculation. 165
Interchange, LLTdecomposition, 84
implicit, 81 Lagrange multipliers, 221
row and column, 95 Lanczos method for eigenvalue problems. 234
Internal rate of return, 145 Lawson, C. L., 64
International Mathematical and Statistical Least-squares, 23, 50, 54, 77
Libraries, 10 linear, 21
Interpolating parabola, 152 via normal equations, 92
Interpolation, via singular-value decomposition, 40, 42
formulae for differentiation, 218 Least-squares computations,
linear, 161 example, 45
Interpreter for computer programming language, Least-squares solution, 22
91 Lefkovitch, L. P., 56, 63, 70
Interval, Levenberg, K., 211
closed, 17 Leverrier, 131
for linear search, 148 Linear algebra, 19
for root-finding, 160 Linear approximation of nonlinear function. 187
open, 17 Linear combination, 29
Inverse, Linear dependence, 34
generalised, 44 Linear equations, 19, 20, 72, 77, 93, 234, 235
of a matrix, 24 as a least-squares problem, 23
of a symmetric positive definite matrix, 97 complex, 82
of triangular matrices, 74 consistent, 87
Inverse interpolation, 151 Linear independence, 20, 25
Inverse iteration, 104, 140 Linear least-squares, 21, 77, 207, 234, 235
behaviour of, 108 Linear relationship, 23
by conjugate gradients, 241,249 Linear search, 143, 146, 148, 156, 159, 188, 189,
Inverse linear interpolation, 161 192, 198, 199, 235, 244
Inverse matrix, 95 acceptable point strategy, 190
Iteration limit, 109 List of algorithms. 255
Iteration matrix, 188 List of examples, 256
initialisation, 191 Local maxima, 143. 146, 149
Iterative improvement of linear-equation Local minima, 146, 208
solutions, 81 Logistic growth function, 144, 216
 Index 275
Loss of information in least-squares Matrix iteration methods for function
computations, 23, 67 minimisation, 187
Lottery, Matrix product count, 250
optimal operation of, 144, 228 Matrix transpose, 22
LU decomposition, 74 Maxima, 143
Maximal and minimal eigensolutions, 243
McKeown, J. J., 207
Machine arithmetic, 6 Mead, R., 168, 170
Machine precision, 6, 46, 70, 105, 219 Mean of two numbers, 8
Magnetic roots, 232 Measure of work in function minimisation, 227
Magnetic zeros, 147 Method of substitution, 93
Malcolm, M. A., 6 Minima of functions, 142
Mantissa, 6 Minimum-length least-squares solution, 22, 25
Market equilibrium, Model,
nonlinear equations, 231 linear, 23
Marquardt, D. W., 211, 212 nonlinear, 207
Marquardt algorithm, 209, 223, 228, 232, 233 of regional hog supply, 204
Mass-spectrograph calibration, 20 Modular programming, 12
Mathematical programming, 3, 13 Moler, C., 250, 253
Mathematical software, 11 Moler matrix, 127, 250, 253
Matrix, 19 Choleski decomposition of, 91
coefficient, 20.23 Moments of inertia, 125
complex, 110 Moore-Penrose inverse, 26, 44
cross-products, 66 Mostow, G. D., 74
dense, 20, 23 Multiplicity of eigenvalues, 120
diagonal, 26, 3 1 Murray. W., 221, 225, 228
elementary, 73
Frank, 100 NAG, 10, 215
generalised inverse of, 24 Nash, J. C., 33, 56, 63, 70, 110, 134, 137, 196, 211,
Hermitian, 110 215, 226, 235
inverse, 24, 95 Nash, S. G., 82, 148, 235
Moler, 100 Negative definite matrix, 238
non-negative definite, 22, 86 Nelder, J. A., 168, 170
non-symmetric, 110 NelderMead search, 168, 197, 223, 228, 230, 233
null, 52 modifications, 172
orthogonal, 26, 31, 50 Neptune (planet), 131
positive definite, 22 Newing, R. A., 138, 141
rank of, 20 Newton-Raphson iteration, 210
real symmetric, 31, 119 Newton’s method, 161, 188, 210
rectangular, 24, 44 for more than one parameter, 187
semidefinite, 22 Non-diagonal character,
singular, 20 measure of, 126
sparse, 20, 21, 23 Nonlinear equations, 142, 143, 144, 186, 231
special, 83 Nonlinear least-squares, 142, 144, 207, 231
symmetric, 23, 28 Nonlinear model of demand equations, 223
symmetric positive definite, 83, 84, 93 Non-negative definite matrix, 22
triangular, 26, 50, 52, 72, 74 Non-singular matrix, 20
unit, 29, 32 Norm, 17, 21, 66, 243
unitary, 27 Euclidean, 22
Matrix decomposition, of vector, 104
triangular, 74 Normal equations, 22, 25, 41, 50, 55, 66, 92, 239
Matrix eigenvalue problem, 28, 135 as consistent set, 88
generalised, 104, 148 Normalisation, 28, 52
Matrix eigenvalues for polynomial roots, 148 of eigenvectors, 108, 119
Matrix form of linear equations, 19 of vector to prevent overflow, 104
Matrix inverse for linear equations, 24 to prevent overflow, 103
 276 Compact numerical methods for computers
Normalising constant, 139 Plauger, P. J., 12
Notation, 17 Plot or graph of function, 151
NOVA, 5, 46, 69, 79, 90, 91, 93, 100, 108, 109, Polak, E., 198, 199
117, 122, 123, 125, 127, 141, 153, 156, 164, Polak-Ribiere formula, 199
199, 206, 208, 220, 225,226, 229, 230,232, Polynomial roots, 143, 145
241,250 Positive definite iteration matrix, 192
Null vector, 20 Positive definite matrix, 22, 120, 188, 197, 211,
Numerical Algorithms Group, 10 235, 241, 243
Numerical approximation of derivatives, 2 17, Positive definite symmetric matrix, 83
218, 223, 228 inverse of, 24
Numerical differentiation, 218 Powell. M. J. D., 185, 199
Power method for dominant matrix
Objective function, 205, 207 eigensolution, 102
Oliver, F. R., 144, 207 Precision,
One-dimensional problems, 148 double, 9, 14
O’Neill, R., 171, 178 extended, 9, 14
One-sided transformation, 136 machine, 5, 46, 70
Ones matrix, 254 Price, K., 90
Operations, Principal axes of a cube, 125
arithmetic, 5 Principal components, 41, 46
Optimisation, 142 Principal moments of inertia, 125
constrained, 3 Product of triangular matrices, 74
Ordering of eigenvalues, 127, 134 Program,
Ordinary differential equations, 20 choice, 14
Orthogonal vectors, 25, 32 coding, 14
Orthogonalisation, compactness, 12
by plane rotations, 32 maintenance, 14
of matrix rows, 49, 54 readability, 12
Orthogonality, reliability, 14
of eigenvectors of real symmetric matrix, 119 testing, 14
of search directions, 198 Programming,
of vectors, 26 mathematical, 13
Osborne, M. R., 85, 142, 186, 226 structured, 12
Programming language, 11, 15
Programs,
Paige, C. C., 234 manufacturers’, 9
Parabolic interpolation, 151 sources of, 9
Parabolic inverse interpolation, 152, 199, 210 Pseudo-random numbers, 147, 166, 240
formulae, 153
Parameters, 142
Parlett, B. N., 234 QR algorithm, 133
Partial penalty function, 222 QR decomposition, 26, 49, 50, 64
Partial pivoting, 75 Quadratic equation, 85, 244
Pascal, 12 Quadratic form, 22, 89, 190, 198, 235
Pauling, L., 28 Quadratic or parabolic approximation, 15 1
Penalty functions, 222, 223 Quadratic termination, 188, 199, 236
Penrose, R., 26 Quantum mechanics, 28
Penrose conditions for generalised inverse, 26 Quasi-Newton methods, 187
Permutations or interchanges, 75
Perry, A., 144, 230
Peters, G., 105 R2 statistic, 45, 63
Pierce, B. O., 139 Radix, 7
Pivoting, 75, 93, 95, 97 Ralston, A., 95, 104, 121, 127, 218
Plane rotation, 32, 49, 54, 126 Rank, 20
formulae, 34 Rank-deficient case, 24, 25, 55
 Index 277
Rayleigh quotient, 122, 123, 138, 200, 234, 242, Saunders, M. A., 234
244 Scaling,
minimisation, 250 of Gauss -Newton method, 211
minimisation by conjugate gradients, 243 of linear equations, 80
Rayleigh-Ritz method, 138 Schwarz, H. R., 127
Readability of programs, 12 Search,
Real symmetric matrix, 119 along a line, 143, 148
Reconciliation of published statistics, 204 directions, 192, 197
Recurrence relation, 166, 198, 235, 246 Sebastian, D. J., 190
Reduction, Secant algorithm, 162
of simplex, 168, 170 Seidel, L., 131
to tridiagonal form, 133 sgn (Signum function), 34
Reeves, C. M., 198, 199 Shanno, D. F., 190
References, 263 Shift of matrix eigenvalues, 103, 121, 136, 242
Reflection of simplex, 168, 169, 172 Shooting method, 239
Regression, 92 Short word-length arithmetic, 159, 191
stepwise, 96 Signum function, 34
Reid, J. K., 234 Simplex, 168
Reinsch, C., 13, 83, 97, 102, 110, 133, 137, 251 size, 171
Reliability, 14 Simulation of insurance scheme, 165
Re-numeration, 98 Simultaneous equations,
Re-ordering, 99 linear, 19
Residual, 21, 45, 250 nonlinear, 142, 144
uncorrelated, 56, 70 Single precision, 134, 159
weighted, 24 Singular least-squares problem, 240
Residuals, 142, 144, 207 Singular matrix, 20
for complex eigensolutions, 117 Singular-value decomposition, 26, 30, 31, 54, 66,
for eigensolutions, 125, 128 69, 81, 119
sign of, 142, 207 algorithm, 36
Residual sum of squares, 55, 79 alternative implementation, 38
computation of, 43 updating of, 63
Residual vector, 242 Singular values, 30, 31, 33, 54, 55
Restart, ordering of, 33
of conjugate gradients for linear equations, 236 ratio of, 42
of conjugate gradients minimisation, 199 Small computer, 3
of Nelder-Mead search, 171 Software,
Ribiere, G., 198, 199 mathematical, 10
Ris, F. N., 253 Soland, R. M., 144, 230
Root-finding, 143, 145, 148, 159, 160,239 Solution,
Roots, least-squares, 22
of equations, 142 minimum-length least-squares, 22
of quadratic equation, 245 Sorenson, H. W., 198
Rosenbrock, H. H., 151, 182, 196, 208, 209 Sparse matrix, 20, 23, 102, 234
Rounding, 7 Spendley, W., 168
Row, ‘Square-root-free Givens’ reduction, 50
orthogonalisation, 49, 54 Standardisation of complex eigenvector, 111
permutations, 75 Starting points, 146
Ruhe, A., 234, 242 Starting vector,
Rutishauser, H., 127, 134 power method, 104
Statistical computations, 66
Steepest descent, 186, 199, 208, 209, 211
Saddle points, 143, 146, 159, 208 Stegun, I. A., 4
Safety check (iteration limit), 128 Step adjustment in success-failure algorithm, 154
Sampson, J. H., 74 Step length, 178, 187, 197, 200, 242
Sargent, R. W. H., 190 Step-length choice, 158
278 Compact numerical methods for computers
Step length for derivative approximation, 219 Truncation, 7
Stepwise regression, 96 Two-point boundary value problem, 238
Stewart, G. W., 40, 234
Structured programming, 12
Styan, G. P. H., 56 Unconstrained minimisation. 142
Substitution for constraints, 221 Uncorrelated residuals, 56, 70
Success-failure, Uniform distribution. 167
algorithm, 151, 153 Unimodal function, 149
search, 152 Unit matrix, 29
Success in function minimisation, 226 Univac 1108, 56, 120
Sum of squares, 22, 23, 39,42, 55, 79 Updating,
and cross products, 66 formula, 190
nonlinear, 207 of approximate Hessian, 189, 192
total, 45
Surveying-data fitting, 24, 240 V-shaped triple of points, 152
Swann, 182, 225 Values,
Sweep or cycle. 35, 49, 126 singular, see Singular values
Symmetric matrix, 135, 243 Varga, R. S., 83
Symmetry. Variable metric.
use in eigensolution program, 134 algorithms, 198
Synge, J. L., 125 methods, 186, 187, 223, 228, 233
System errors, 4 Variables. 142
Variance computation in floating-point
Taylor serves, 190, 209 arithmetic. 67
Tektronix 4051, 156 Variance of results from ‘known’ values, 241
Test matrices, 253 Variation method, 28
Test problems, 226 Vector. 19, 30
Time series, 180 null, 20. 32
Tolerance, 5, 15, 35, 40, 54 residual. 21
for acceptable point search, 190
for conjugate gradients least-squares, 240 Weighting.
for deviation of parameters from target, 204 for nonlinear least-squares, 207
for inverse iteration by conjugate gradients, of constraints, 222
243 in index numbers. 77
Total sum of squares, 45 Wiberg, T., 242
Transactions on Mathematical Software. 11 Wilkinson, J. H., 13, 28, 75, 83. 86, 97, 102, 105,
Transposition, 22 110, 119, 127, 133, 137, 251, 253, 254
Traub, J. F., 143, 148 W+matrix, 254
Trial function, 28 W- matrix, 108, 254
Triangle inequality, 22 Wilson, E. B., 28
Triangular decomposition, 74
Triangular matrix, 72
Triangular system, Yourdon. E., 12
of equations, 72
of linear equations, 51 Zambardino, R. A., 13
Tridiagonal matrix, 251