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NAG Toolbox Chapter Introduction
F01 — matrix operations, including inversion
Scope of the Chapter
This chapter provides facilities for four types of problem:
(i) |
Matrix Inversion |
(ii) |
Matrix Factorizations |
(iii) |
Matrix Arithmetic and Manipulation |
(iv) |
Matrix Functions |
Background to the Problems
Matrix Inversion
(i) |
Nonsingular square matrices of order .
If , a square matrix of order , is nonsingular (has rank ), then its inverse exists and satisfies the equations (the identity or unit matrix).
It is worth noting that if , so that is the ‘residual’ matrix, then a bound on the relative error is given by , i.e.,
|
(ii) |
General real rectangular matrices.
A real matrix has no inverse if it is square ( by ) and singular (has rank ), or if it is of shape ( by ) with , but there is a Generalized or Pseudo-inverse
which satisfies the equations
(which of course are also satisfied by the inverse of if is square and nonsingular).
(a) |
if and then can be factorized using a factorization, given by
where is an by orthogonal matrix and is an by , nonsingular, upper triangular matrix. The pseudo-inverse of is then given by
where consists of the first columns of . |
(b) |
if and then can be factorized using an RQ factorization, given by
where is an by orthogonal matrix and is an by , nonsingular, upper triangular matrix. The pseudo-inverse of is then given by
where consists of the first columns of . |
(c) |
if and then can be factorized using a factorization, with column interchanges, as
where is an by orthogonal matrix, is an by upper trapezoidal matrix and is an by permutation matrix. The pseudo-inverse of is then given by
where consists of the first columns of . |
(d) |
if , then can be factorized as the singular value decomposition
where is an by orthogonal matrix, is an by orthogonal matrix and is an by diagonal matrix with non-negative diagonal elements . The first columns of and are the left- and right-hand singular vectors of respectively and the diagonal elements of are the singular values of . may be chosen so that
and in this case if then
If and consist of the first columns of and respectively and is an by diagonal matrix with diagonal elements then is given by
and the pseudo-inverse of is given by
Notice that
which is the classical eigenvalue (spectral) factorization of . |
(e) |
if is complex then the above relationships are still true if we use ‘unitary’ in place of ‘orthogonal’ and conjugate transpose in place of transpose. For example, the singular value decomposition of is
where and are unitary, the conjugate transpose of and is as in (d) above. |
|
Matrix Factorizations
The functions in this section perform matrix factorizations which are required for the solution of systems of linear equations with various special structures. A few functions which perform associated computations are also included.
Other functions for matrix factorizations are to be found in
Chapters F07,
F08 and
F11.
This section also contains a few functions associated with eigenvalue problems (see
Chapter F02). (Historical note: this section used to contain many more such functions, but they have now been superseded by functions in
Chapter F08.)
Matrix Arithmetic and Manipulation
The intention of functions in this section (sub-chapters F01C, F01V and F01Z) is to cater for some of the commonly occurring operations in matrix manipulation, i.e., transposing a matrix or adding part of one matrix to another, and for conversion between different storage formats,such as conversion between rectangular band matrix storage and packed band matrix storage. For vector or matrix-vector or matrix-matrix operations refer to
Chapter F16.
Matrix Functions
Given a square matrix , the matrix function is a matrix with the same dimensions as which provides a generalization of the scalar function .
If
has a full set of eigenvectors
then
can be factorized as
where
is the diagonal matrix whose diagonal elements,
, are the eigenvalues of
.
is given by
where
is the diagonal matrix whose
th diagonal element is
.
In general,
may not have a full set of eigenvectors. The matrix function can then be defined via a Cauchy integral. For
,
where
is a closed contour surrounding the eigenvalues of
, and
is analytic within
.
Some matrix functions are defined implicitly. A matrix logarithm is a solution
to the equation
In general
is not unique, but if
has no eigenvalues on the closed negative real line then a unique
principal logarithm exists whose eigenvalues have imaginary part between
and
. Similarly, a matrix square root is a solution
to the equation
If has no eigenvalues on the closed negative real line then a unique principal square root exists with eigenvalues in the right half-plane. If has a vanishing eigenvalue then cannot be computed. If the vanishing eigenvalue is defective (its algebraic multiplicity exceeds its geometric multiplicity, or equivalently it occurs in a Jordan block of size greater than ) then the square root cannot be computed. If the vanishing eigenvalue is semisimple (its algebraic and geometric multiplicities are equal, or equivalently it occurs only in Jordan blocks of size ) then a square root can be computed.
Algorithms for computing matrix functions are usually tailored to a specific function. Currently
Chapter F01 contains routines for calculating the exponential, logarithm, sine, cosine, sinh, cosh, square root and general real power of both real and complex matrices. In addition there are routines to compute a general function of real symmetric and complex Hermitian matrices and a general function of general real and complex matrices.
The Fréchet derivative of a matrix function
in the direction of the matrix
is the linear function mapping
to
such that
The Fréchet derivative measures the first-order effect on
of perturbations in
.
Chapter F01 contains functions for calculating the Fréchet derivative of the exponential, logarithm and real powers of both real and complex matrices.
The condition number of a matrix function is a measure of its sensitivity to perturbations in the data. The absolute condition number measures these perturbations in an absolute sense, and is defined by
The relative condition number, which is usually of more interest, measures these perturbations in a relative sense, and is defined by
The absolute and relative condition numbers can be expressed in terms of the norm of the Fréchet derivative by
Chapter F01 contains routines for calculating the condition number of the matrix exponential, logarithm, sine, cosine, sinh, cosh, square root and general real power of both real and complex matrices. It also contains routines for estimating the condition number of a general function of a real or complex matrix.
Recommendations on Choice and Use of Available Functions
Matrix Inversion
Note: before using any function for matrix inversion, consider carefully whether it is really needed.
Although the solution of a set of linear equations
can be written as
, the solution should
never be computed by first inverting
and then computing
; the functions in
Chapters F04 or
F07 should
always be used to solve such sets of equations directly; they are faster in execution, and numerically more stable and accurate. Similar remarks apply to the solution of least squares problems which again should be solved by using the functions in
Chapters F04 and
F08
rather than by computing a pseudo-inverse.
(a) |
Nonsingular square matrices of order This chapter describes techniques for inverting a general real matrix and matrices which are positive definite (have all eigenvalues positive) and are either real and symmetric or complex and Hermitian. It is wasteful and uneconomical not to use the appropriate function when a matrix is known to have one of these special forms. A general function must be used when the matrix is not known to be positive definite. In most functions the inverse is computed by solving the linear equations , for , where is the th column of the identity matrix.
Functions are given for calculating the approximate inverse, that is solving the linear equations just once, and also for obtaining the accurate inverse by successive iterative corrections of this first approximation. The latter, of course, are more costly in terms of time and storage, since each correction involves the solution of sets of linear equations and since the original and its decomposition must be stored together with the first and successively corrected approximations to the inverse. In practice the storage requirements for the ‘corrected’ inverse functions are about double those of the ‘approximate’ inverse functions, though the extra computer time is not prohibitive since the same matrix and the same decomposition is used in every linear equation solution.
Despite the extra work of the ‘corrected’ inverse functions they are superior to the ‘approximate’ inverse functions. A correction provides a means of estimating the number of accurate figures in the inverse or the number of ‘meaningful’ figures relating to the degree of uncertainty in the coefficients of the matrix.
The residual matrix , where is a computed inverse of , conveys useful information. Firstly
is a bound on the relative error in and secondly guarantees the convergence of the iterative process in the ‘corrected’ inverse functions.
The decision trees for inversion show which functions in
Chapter F04 and
Chapter F07 should be used for the inversion of other special types of matrices not treated in the chapter. |
(b) |
General real rectangular matrices
For real matrices nag_lapack_dgeqrf (f08ae) and nag_matop_real_gen_rq (f01qj) return and factorizations of respectively and nag_lapack_dgeqp3 (f08bf) returns the factorization with column interchanges. The corresponding complex functions are nag_lapack_zgeqrf (f08as), nag_matop_complex_gen_rq (f01rj) and nag_lapack_zgeqp3 (f08bt) respectively. Functions are also provided to form the orthogonal matrices and transform by the orthogonal matrices following the use of the above functions. nag_matop_real_trapez_rq (f01qg) and nag_matop_complex_trapez_rq (f01rg) form the factorization of an upper trapezoidal matrix for the real and complex cases respectively.
nag_matop_real_gen_pseudinv (f01bl) uses the factorization as described in Matrix Inversion(ii)(a) and is the only function that explicitly returns a pseudo-inverse. If , then the function will calculate the pseudo-inverse of the matrix . If , then the by matrix should be used. The function will calculate the pseudo-inverse of and the required pseudo-inverse will be . The function also attempts to calculate the rank, , of the matrix given a tolerance to decide when elements can be regarded as zero. However, should this function fail due to an incorrect determination of the rank, the singular value decomposition method (described below) should be used.
nag_lapack_dgesvd (f08kb) and nag_lapack_zgesvd (f08kp)
compute the singular value decomposition as described in Background to the Problems for real and complex matrices respectively. If has rank then the smallest singular values will be negligible and the pseudo-inverse of can be obtained as as described in Background to the Problems. If the rank of is not known in advance it can be estimated from the singular values (see The Rank of a Matrix in the F04 Chapter Introduction).
In the real case with , nag_lapack_dgeqrf (f08ae) followed by nag_eigen_real_triang_svd (f02wu) provide details of the factorization or the singular value decomposition depending on whether or not is of full rank and for some problems provides an attractive alternative to nag_lapack_dgesvd (f08kb).
For large sparse matrices, leading terms in the singular value decomposition can be computed using functions from Chapter F12. |
Matrix Factorizations
Each of these functions serves a special purpose required for the solution of sets of simultaneous linear equations or the eigenvalue problem. For further details you should consult
Recommendations on Choice and Use of Available Functions or
Decision Trees in the F02 Chapter Introduction or
Recommendations on Choice and Use of Available Functions or
Decision Trees in the F04 Chapter Introduction.
nag_matop_real_gen_sparse_lu (f01br) and
nag_matop_real_gen_sparse_lu_reuse (f01bs) are
provided for factorizing general real sparse matrices. A more recent algorithm for the same problem is available through
nag_sparse_direct_real_gen_lu (f11me). For factorizing real symmetric positive definite sparse matrices, see
nag_sparse_real_symm_precon_ichol (f11ja). These functions should be used only when
is
not banded and when the total number of nonzero elements is less than 10% of the total number of elements. In all other cases either the band functions or the general functions should be used.
Matrix Arithmetic and Manipulation
The functions in the F01C section are designed for the general handling of by matrices. Emphasis has been placed on flexibility in the argument specifications and on avoiding, where possible, the use of internally declared arrays. They are therefore suited for use with large matrices of variable row and column dimensions. Functions are included for the addition and subtraction of sub-matrices of larger matrices, as well as the standard manipulations of full matrices. Those functions involving matrix multiplication may use additional-precision arithmetic for the accumulation of inner products. See also .
The functions in the F01V (LAPACK) and F01Z section are designed to allow conversion between full storage format and one of the packed storage schemes required by some of the functions in
Chapters F02,
F04,
F07 and
F08.
NAG Names and LAPACK Names
Functions with NAG name beginning F01V may be called either by their NAG names or by their LAPACK names. When using the NAG Library, the double precision form of the LAPACK name must be used (beginning with D- or Z-).
References to
Chapter F01 functions in the manual normally include the LAPACK double precision names, for example,
nag_matop_dtrttf (f01ve).
The LAPACK function names follow a simple scheme (which is similar to that used for the BLAS in ). Most names have the structure XYYTZZ, where the components have the following meanings:
– the initial letter, X, indicates the data type (real or complex) and precision:
- S – real, single precision (in Fortran, 4 byte length REAL)
- D – real, double precision (in Fortran, 8 byte length REAL)
- C – complex, single precision (in Fortran, 8 byte length COMPLEX)
- Z – complex, double precision (in Fortran, 16 byte length COMPLEX)
– the fourth letter, T, indicates that the function is performing a storage scheme transformation (conversion)
– the letters YY indicate the original storage scheme used to store a triangular part of the matrix
, while the letters ZZ indicate the target storage scheme of the conversion (YY cannot equal ZZ since this would do nothing):
- TF – Rectangular Full Packed Format (RFP)
- TP – Packed Format
- TR – Full Format
Matrix Functions
nag_matop_real_gen_matrix_exp (f01ec) and
nag_matop_complex_gen_matrix_exp (f01fc) compute the matrix exponential,
, of a real and complex square matrix
respectively. If estimates of the condition number of the matrix exponential are required then
nag_matop_real_gen_matrix_cond_exp (f01jg) and
nag_matop_complex_gen_matrix_cond_exp (f01kg) should be used. If Fréchet derivatives are required then
nag_matop_real_gen_matrix_frcht_exp (f01jh) and
nag_matop_complex_gen_matrix_frcht_exp (f01kh) should be used.
nag_matop_real_symm_matrix_exp (f01ed) and
nag_matop_complex_herm_matrix_exp (f01fd) compute the matrix exponential,
, of a real symmetric and complex Hermitian matrix respectively. If the matrix is real symmetric, or complex Hermitian then it is recommended that
nag_matop_real_symm_matrix_exp (f01ed), or
nag_matop_complex_herm_matrix_exp (f01fd) be used as they are more efficient and, in general, more accurate than
nag_matop_real_gen_matrix_exp (f01ec) and
nag_matop_complex_gen_matrix_exp (f01fc).
nag_matop_real_gen_matrix_log (f01ej) and
nag_matop_complex_gen_matrix_log (f01fj) compute the principal matrix logarithm,
, of a real and complex square matrix
respectively. If estimates of the condition number of the matrix logarithm are required then
nag_matop_real_gen_matrix_cond_log (f01jj) and
nag_matop_complex_gen_matrix_cond_log (f01kj) should be used. If Fréchet derivatives are required then
nag_matop_real_gen_matrix_frcht_log (f01jk) and
nag_matop_complex_gen_matrix_frcht_log (f01kk) should be used.
nag_matop_real_gen_matrix_fun_std (f01ek) and
nag_matop_complex_gen_matrix_fun_std (f01fk) compute the matrix exponential, sine, cosine, sinh or cosh of a real and complex square matrix
respectively. If the matrix exponential is required then it is recommended that
nag_matop_real_gen_matrix_exp (f01ec) or
nag_matop_complex_gen_matrix_exp (f01fc) be used as they are, in general, more accurate than
nag_matop_real_gen_matrix_fun_std (f01ek) and
nag_matop_complex_gen_matrix_fun_std (f01fk). If estimates of the condition number of the matrix function are required then
nag_matop_real_gen_matrix_cond_std (f01ja) and
nag_matop_complex_gen_matrix_cond_std (f01ka) should be used.
nag_matop_real_gen_matrix_fun_num (f01el) and
nag_matop_real_gen_matrix_fun_usd (f01em) compute the matrix function,
, of a real square matrix.
nag_matop_complex_gen_matrix_fun_num (f01fl) and
nag_matop_complex_gen_matrix_fun_usd (f01fm) compute the matrix function of a complex square matrix. The derivatives of
are required for these computations.
nag_matop_real_gen_matrix_fun_num (f01el) and
nag_matop_complex_gen_matrix_fun_num (f01fl) use numerical differentiation to obtain the derivatives of
.
nag_matop_real_gen_matrix_fun_usd (f01em) and
nag_matop_complex_gen_matrix_fun_usd (f01fm) use derivatives you have supplied. If estimates of the condition number are required but you are not supplying derivatives then
nag_matop_real_gen_matrix_cond_num (f01jb) and
nag_matop_complex_gen_matrix_cond_num (f01kb) should be used.
If estimates of the condition number of the matrix function are required and you are supplying derivatives of
, then
nag_matop_real_gen_matrix_cond_usd (f01jc) and
nag_matop_complex_gen_matrix_cond_usd (f01kc) should be used.
nag_matop_real_gen_matrix_actexp (f01ga) and
nag_matop_complex_gen_matrix_actexp (f01ha) compute the matrix function
for explicitly stored dense real and complex matrices
and
respectively while
nag_matop_real_gen_matrix_actexp_rcomm (f01gb) and
nag_matop_complex_gen_matrix_actexp_rcomm (f01hb) compute the same using reverse communication. In the latter case, control is returned to you. You should calculate any required matrix-matrix products and then call the function again. See
Direct and Reverse Communication functions in
Calling NAG Routines From MATLAB for further information.
nag_matop_real_gen_matrix_sqrt (f01en) and
nag_matop_complex_gen_matrix_sqrt (f01fn) compute the principal square root
of a real and complex square matrix
respectively. If
is complex and upper triangular then
nag_matop_complex_tri_matrix_sqrt (f01fp) should be used. If
is real and upper quasi-triangular then
nag_matop_real_tri_matrix_sqrt (f01ep) should be used. If estimates of the condition number of the matrix square root are required then
nag_matop_real_gen_matrix_cond_sqrt (f01jd) and
nag_matop_complex_gen_matrix_cond_sqrt (f01kd) should be used.
Decision Trees
The decision trees show the functions in this chapter and in
Chapter F04,
Chapter F07 and
Chapter F08 that should be used for inverting matrices of various types. They also show which function should be used to calculate various matrix functions.
(i) Matrix Inversion:
Tree 1
Is an by matrix of rank ? |
|
Is a real matrix? |
|
see Tree 2 |
yes | yes |
| no | | | no | |
|
see Tree 3 |
|
|
see Tree 4 |
|
Tree 2: Inverse of a real n by n matrix of full rank
Tree 3: Inverse of a complex n by n matrix of full rank
Tree 4: Pseudo-inverses
Note 1: the inverse of a band matrix
does not in general have the same shape as
, and no functions are provided specifically for finding such an inverse. The matrix must either be treated as a full matrix, or the equations
must be solved, where
has been initialized to the identity matrix
. In the latter case, see the decision trees in
Decision Trees in the F04 Chapter Introduction.
Note 2: by ‘guaranteed accuracy’ we mean that the accuracy of the inverse is improved by use of the iterative refinement technique using additional precision.
(ii)
Matrix Factorizations: see the decision trees in Decision Trees in the
F02 and
F04 Chapter Introductions.
(iii) Matrix Arithmetic and Manipulation: not appropriate.
(iv) Matrix Functions:
Tree 5: Matrix functions of an n by n real matrix
Tree 6: Matrix functions of an n by n complex matrix
Functionality Index
real symmetric positive definite matrix, | | |
Matrix Arithmetic and Manipulation, | | |
matrix storage conversion, | | |
full to packed triangular storage, | | |
full to Rectangular Full Packed storage, | | |
packed band ↔ rectangular storage, special provision for diagonal | | |
packed triangular to full storage, | | |
packed triangular to Rectangular Full Packed storage, | | |
packed triangular ↔ square storage, special provision for diagonal | | |
Rectangular Full Packed to full storage, | | |
Rectangular Full Packed to packed triangular storage, | | |
complex Hermitian n by n matrix, | | |
real symmetric n by n matrix, | | |
complex m by n(m ≤ n) matrix, | | |
complex upper trapezoidal matrix, | | |
eigenproblem Ax = λBx, A, B banded, | | |
real almost block-diagonal matrix, | | |
real band symmetric positive definite matrix, | | |
real m by n(m ≤ n) matrix, | | |
real upper trapezoidal matrix, | | |
References
Golub G H and Van Loan C F (1996) Matrix Computations (3rd Edition) Johns Hopkins University Press, Baltimore
Higham N J (2008) Functions of Matrices: Theory and Computation SIAM, Philadelphia, PA, USA
Wilkinson J H (1965) The Algebraic Eigenvalue Problem Oxford University Press, Oxford
Wilkinson J H (1977) Some recent advances in numerical linear algebra The State of the Art in Numerical Analysis (ed D A H Jacobs) Academic Press
Wilkinson J H and Reinsch C (1971) Handbook for Automatic Computation II, Linear Algebra Springer–Verlag
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