NAG Toolbox Chapter Introduction

D01 — quadrature

Some methods are specially designed for integrands of the form which contain a factor $w\left(x\right)$, called the weight-function, of a specific form. These methods take full account of any peculiar behaviour attributable to the $w\left(x\right)$ factor.

The simplest form of $R_n$ is the $n$-rectangle defined by where $a_i$ and $b_i$ are constants. When $a_i$ and $b_i$ are functions of $x_j$ ($j<i$), the region can easily be transformed to the rectangular form (see page 266 of Davis and Rabinowitz (1975)). Some of the methods described incorporate the transformation procedure.

A fixed number of abscissae, $N$, is used. This number and the particular rule chosen uniquely determine the weights and abscissae. No estimate is made of the accuracy of the result.

The number of abscissae, $N$, within $\left[a,b\right]$ is gradually increased until consistency is achieved to within a level of accuracy (absolute or relative) you requested. There are essentially two ways of doing this; hybrid forms of these two methods are also possible:

(i)

whole interval procedures (non-adaptive) A series of rules using increasing values of $N$ are successively applied over the whole interval $\left[a,b\right]$. It is clearly more economical if abscissae already used for a lower value of $N$ can be used again as part of a higher-order formula. This principle is known as optimal extension. There is no overlap between the abscissae used in Gaussian formulae of different orders. However, the Kronrod formulae are designed to give an optimal $\left(2N+1\right)$-point formula by adding $\left(N+1\right)$ points to an $N$-point Gauss formula. Further extensions have been developed by Patterson.

(ii)

adaptive procedures The interval $\left[a,b\right]$ is repeatedly divided into a number of sub-intervals, and integration rules are applied separately to each sub-interval. Typically, the subdivision process will be carried further in the neighbourhood of a sharp peak in the integrand than where the curve is smooth. Thus, the distribution of abscissae is adapted to the shape of the integrand. Subdivision raises the problem of what constitutes an acceptable accuracy in each sub-interval. The usual global acceptability criterion demands that the sum of the absolute values of the error estimates in the sub-intervals should meet the conditions required of the error over the whole interval. Automatic extrapolation over several levels of subdivision may eliminate the effects of some types of singularities.

Using a two-dimensional integral as an example, we have where $\left(w_i,x_i\right)$ and $\left(v_i,y_i\right)$ are the weights and abscissae of the rules used in the respective dimensions.

A different one-dimensional rule may be used for each dimension, as appropriate to the range and any weight function present, and a different strategy may be used, as appropriate to the integrand behaviour as a function of each independent variable.

For a rule-evaluation strategy in all dimensions, the formula (8) is applied in a straightforward manner. For automatic strategies (i.e., attempting to attain a requested accuracy), there is a problem in deciding what accuracy must be requested in the inner integral(s). Reference to formula (7) shows that the presence of a limited but random error in the $y$-integration for different values of $x_i$ can produce a ‘jagged’ function of $x$, which may be difficult to integrate to the desired accuracy and for this reason products of automatic one-dimensional functions should be used with caution (see Lyness (1983)).

These are based on estimating the mean value of the integrand sampled at points chosen from an appropriate statistical distribution function. Usually a variance reducing procedure is incorporated to combat the fundamentally slow rate of convergence of the rudimentary form of the technique. These methods can be effective by comparison with alternative methods when the integrand contains singularities or is erratic in some way, but they are of quite limited accuracy.

These are based on the work of Korobov and Conroy and operate by exploiting implicitly the properties of the Fourier expansion of the integrand. Special rules, constructed from so-called optimal coefficients, give a particularly uniform distribution of the points throughout $n$-dimensional space and from their number theoretic properties minimize the error on a prescribed class of integrals. The method can be combined with the Monte–Carlo procedure.

By transformation this method seeks to induce properties into the integrand which make it accurately integrable by the trapezoidal rule. The transformation also allows effective control over the number of integrand evaluations.

Given a set of one-dimensional quadrature rules of increasing levels of accuracy, the sparse grid method constructs an approximation to a multidimensional integral using $d$ dimensional tensor products of the differences between rules of adjacent levels. This provides a lower theoretical accuracy than the methods in (a), the full grid approach, which is nonetheless still sufficient for various classes of sufficiently smooth integrands. Furthermore, it requries substantially fewer evaluations than the full grid approach. Specifically, if a one-dimensional quadrature rule has $N\sim \mathit{O}\left(2^{\ell }\right)$ points, the full grid will require $\mathit{O}\left(2^{\mathit{ld}}\right)$ function evaluations, whereas the sparse grid of level $\ell$ will require $\mathit{O}\left(2^{\ell }{d}^{\ell -1}\right)$. Hence a sparse grid approach is computationally feasible even for integrals over $d\sim \mathit{O}\left(100\right)$.

Sparse grid methods are deterministic, and may be viewed as automatic whole domain procedures if their level $\ell$ is allowed to increase.

An automatic adaptive strategy in several dimensions normally involves division of the region into subregions, concentrating the divisions in those parts of the region where the integrand is worst behaved. It is difficult to arrange with any generality for variable limits in the inner integral(s). For this reason, some methods use a region where all the limits are constants; this is called a hyper-rectangle. Integrals over regions defined by variable or infinite limits may be handled by transformation to a hyper-rectangle. Integrals over regions so irregular that such a transformation is not feasible may be handled by surrounding the region by an appropriate hyper-rectangle and defining the integrand to be zero outside the desired region. Such a technique should always be followed by a Monte–Carlo method for integration.

The method used locally in each subregion produced by the adaptive subdivision process is usually one of three types: Monte–Carlo, number theoretic or deterministic. Deterministic methods are usually the most rapidly convergent but are often expensive to use for high dimensionality and not as robust as the other techniques.

The algorithm will provide a single abscissa at which information is required. These are typically the most simple to use, although they may be significantly less efficient than a vectorized equivalent. Most of the algorithms in this chapter are of this type.

Examples of this include nag_quad_1d_fin_bad (d01aj) and nag_quad_md_gauss (d01fb).

The algorithm will return a set of abscissae, at all of which information is required. While these are more complicated to use, they are typically more efficient than a non-vectorized equivalent. They reduce the overhead of function calls, allow the avoidance of repetition of computations common to each of the integrand evaluations, and offer greater scope for vectorization and parallelization of your code.

Examples include nag_quad_1d_fin_gonnet_vec (d01rg), nag_quad_1d_gauss_vec (d01ua), and the functions nag_quad_1d_fin_bad_vec (d01at) and nag_quad_1d_fin_osc_vec (d01au), which are vectorized equivalents of nag_quad_1d_fin_bad (d01aj) and nag_quad_1d_fin_osc (d01ak).

These are functions which allow for multiple integrals to be estimated simultaneously. As with (b) above, these are more complicated to use than single integral functions, however they can provide higher efficiency, particularly if several integrals require the same subcalculations at the same abscissae. They are most efficient if integrals which are supplied together are expected to have similar behaviour over the domain, particularly when the algorithm is adaptive.

Examples include nag_quad_md_adapt_multi (d01ea) and nag_quad_1d_gen_vec_multi_rcomm (d01ra).

If $f\left(x\right)$ is defined numerically at four or more points, and the portion of the integral lying outside the range of the points supplied may be neglected, then the Gill–Miller finite difference method, nag_quad_1d_data (d01ga), should be used.