NAG Library Routine Document
e04kdf (bounds_mod_deriv_comp)
1
Purpose
e04kdf is a comprehensive modified Newton algorithm for finding:
 – an unconstrained minimum of a function of several variables;
 – a minimum of a function of several variables subject to fixed upper and/or lower bounds on the variables.
First derivatives are required. The routine is intended for functions which have continuous first and second derivatives (although it will usually work even if the derivatives have occasional discontinuities).
2
Specification
Fortran Interface
Subroutine e04kdf ( 
n, funct, monit, iprint, maxcal, eta, xtol, delta, stepmx, ibound, bl, bu, x, hesl, lh, hesd, istate, f, g, iw, liw, w, lw, ifail) 
Integer, Intent (In)  ::  n, iprint, maxcal, ibound, lh, liw, lw  Integer, Intent (Inout)  ::  iw(liw), ifail  Integer, Intent (Out)  ::  istate(n)  Real (Kind=nag_wp), Intent (In)  ::  eta, xtol, delta, stepmx  Real (Kind=nag_wp), Intent (Inout)  ::  bl(n), bu(n), x(n), w(lw)  Real (Kind=nag_wp), Intent (Out)  ::  hesl(lh), hesd(n), f, g(n)  External  ::  funct, monit 

C Header Interface
#include <nagmk26.h>
void 
e04kdf_ (const Integer *n, void (NAG_CALL *funct)(Integer *iflag, const Integer *n, const double xc[], double *fc, double gc[], Integer iw[], const Integer *liw, double w[], const Integer *lw), void (NAG_CALL *monit)(const Integer *n, const double xc[], const double *fc, const double gc[], const Integer istate[], const double *gpjnrm, const double *cond, const logical *posdef, const Integer *niter, const Integer *nf, Integer iw[], const Integer *liw, double w[], const Integer *lw), const Integer *iprint, const Integer *maxcal, const double *eta, const double *xtol, const double *delta, const double *stepmx, const Integer *ibound, double bl[], double bu[], double x[], double hesl[], const Integer *lh, double hesd[], Integer istate[], double *f, double g[], Integer iw[], const Integer *liw, double w[], const Integer *lw, Integer *ifail) 

3
Description
e04kdf is applicable to problems of the form:
Special provision is made for unconstrained minimization (i.e., problems which actually have no bounds on the
${x}_{j}$), problems which have only nonnegativity bounds, and problems in which
${l}_{1}={l}_{2}=\cdots ={l}_{n}$ and
${u}_{1}={u}_{2}=\cdots ={u}_{n}$. It is possible to specify that a particular
${x}_{j}$ should be held constant. You must supply a starting point, and a
funct to calculate the value of
$F\left(x\right)$ and its first derivatives
$\frac{\partial F}{\partial {x}_{j}}$ at any point
$x$.
A typical iteration starts at the current point
$x$ where
${n}_{z}$ (say) variables are free from their bounds. The vector
${g}_{z}$, whose elements are the derivatives of
$F\left(x\right)$ with respect to the free variables, is known. The matrix of second derivatives with respect to the free variables,
$H$, is estimated by finite differences. (Note that
${g}_{z}$ and
$H$ are both of dimension
${n}_{z}$.) The equations
are solved to give a search direction
${p}_{z}$. (The matrix
$E$ is chosen so that
$H+E$ is positive definite.)
${p}_{z}$ is then expanded to an $n$vector $p$ by the insertion of appropriate zero elements, $\alpha $ is found such that $F\left(x+\alpha p\right)$ is approximately a minimum (subject to the fixed bounds) with respect to $\alpha $; and $x$ is replaced by $x+\alpha p$. (If a saddle point is found, a special search is carried out so as to move away from the saddle point.) If any variable actually reaches a bound, it is fixed and ${n}_{z}$ is reduced for the next iteration.
There are two sets of convergence criteria – a weaker and a stronger. Whenever the weaker criteria are satisfied, the Lagrange multipliers are estimated for all the active constraints. If any Lagrange multiplier estimate is significantly negative, then one of the variables associated with a negative Lagrange multiplier estimate is released from its bound and the next search direction is computed in the extended subspace (i.e., ${n}_{z}$ is increased). Otherwise minimization continues in the current subspace until the stronger convergence criteria are satisfied. If at this point there are no negative or nearzero Lagrange multiplier estimates, the process is terminated.
If you specify that the problem is unconstrained, e04kdf sets the ${l}_{j}$ to ${10}^{6}$ and the ${u}_{j}$ to ${10}^{6}$. Thus, provided that the problem has been sensibly scaled, no bounds will be encountered during the minimization process and e04kdf will act as an unconstrained minimization algorithm.
4
References
Gill P E and Murray W (1973) Safeguarded steplength algorithms for optimization using descent methods NPL Report NAC 37 National Physical Laboratory
Gill P E and Murray W (1974) Newtontype methods for unconstrained and linearly constrained optimization Math. Programming 7 311–350
Gill P E and Murray W (1976) Minimization subject to bounds on the variables NPL Report NAC 72 National Physical Laboratory
5
Arguments
 1: $\mathbf{n}$ – IntegerInput

On entry: the number $n$ of independent variables.
Constraint:
${\mathbf{n}}\ge 1$.
 2: $\mathbf{funct}$ – Subroutine, supplied by the user.External Procedure

funct must evaluate the function
$F\left(x\right)$ and its first derivatives
$\frac{\partial F}{\partial {x}_{j}}$ at a specified point. (However, if you do not wish to calculate
$F$ or its first derivatives at a particular
$x$, there is the option of setting an argument to cause
e04kdf to terminate immediately.)
The specification of
funct is:
Fortran Interface
Integer, Intent (In)  ::  n, liw, lw  Integer, Intent (Inout)  ::  iflag, iw(liw)  Real (Kind=nag_wp), Intent (In)  ::  xc(n)  Real (Kind=nag_wp), Intent (Inout)  ::  w(lw)  Real (Kind=nag_wp), Intent (Out)  ::  fc, gc(n) 

C Header Interface
#include <nagmk26.h>
void 
funct (Integer *iflag, const Integer *n, const double xc[], double *fc, double gc[], Integer iw[], const Integer *liw, double w[], const Integer *lw) 

 1: $\mathbf{iflag}$ – IntegerInput/Output

On entry: will have been set to $1$ or $2$. The value $1$ indicates that only the first derivatives of $F$ need be supplied, and the value $2$ indicates that both $F$ itself and its first derivatives must be calculated.
On exit: if it is not possible to evaluate
$F$ or its first derivatives at the point given in
xc (or if it is wished to stop the calculations for any other reason) you should reset
iflag to a negative number and return control to
e04kdf.
e04kdf will then terminate immediately, with
ifail set to your setting of
iflag.
 2: $\mathbf{n}$ – IntegerInput

On entry: the number $n$ of variables.
 3: $\mathbf{xc}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayInput

On entry: the point $x$ at which the $\frac{\partial F}{\partial {x}_{j}}$, or $F$ and the $\frac{\partial F}{\partial {x}_{j}}$, are required.
 4: $\mathbf{fc}$ – Real (Kind=nag_wp)Output

On exit: unless
${\mathbf{iflag}}=1$ on entry or
iflag is reset,
funct must set
fc to the value of the objective function
$F$ at the current point
$x$.
 5: $\mathbf{gc}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayOutput

On exit: unless
funct resets
iflag, it must set
${\mathbf{gc}}\left(\mathit{j}\right)$ to the value of the first derivative
$\frac{\partial F}{\partial {x}_{\mathit{j}}}$ at the point
$x$, for
$\mathit{j}=1,2,\dots ,n$.
 6: $\mathbf{iw}\left({\mathbf{liw}}\right)$ – Integer arrayWorkspace
 7: $\mathbf{liw}$ – IntegerInput
 8: $\mathbf{w}\left({\mathbf{lw}}\right)$ – Real (Kind=nag_wp) arrayWorkspace
 9: $\mathbf{lw}$ – IntegerInput

funct is called with the same arguments
iw,
liw,
w,
lw as for
e04kdf. They are present so that, when other library routines require the solution of a minimization subproblem, constants needed for the function evaluation can be passed through
iw and
w. Similarly, you
could use elements
$3,4,\dots ,{\mathbf{liw}}$ of
iw and elements from
$\mathrm{max}\phantom{\rule{0.125em}{0ex}}\left(8,7\times {\mathbf{n}}+{\mathbf{n}}\times \left({\mathbf{n}}1\right)/2\right)+1$ onwards of
w for passing quantities to
funct from the subroutine which calls
e04kdf. However, because of the danger of mistakes in partitioning, it is recommended that you should pass information to
funct via COMMON global variables and not use
iw or
w at all. In any case you must not change the first
$2$ elements of
iw or the first
$\mathrm{max}\phantom{\rule{0.125em}{0ex}}\left(8,7\times {\mathbf{n}}+{\mathbf{n}}\times \left({\mathbf{n}}1\right)/2\right)$ elements of
w.
funct must either be a module subprogram USEd by, or declared as EXTERNAL in, the (sub)program from which
e04kdf is called. Arguments denoted as
Input must
not be changed by this procedure.
Note: funct should not return floatingpoint NaN (Not a Number) or infinity values, since these are not handled by
e04kdf. If your code inadvertently
does return any NaNs or infinities,
e04kdf is likely to produce unexpected results.
funct should be tested separately before being used in conjunction with
e04kdf.
 3: $\mathbf{monit}$ – Subroutine, supplied by the user.External Procedure

If
${\mathbf{iprint}}\ge 0$, you must supply
monit which is suitable for monitoring the minimization process.
monit must not change the values of any of its arguments.
If
${\mathbf{iprint}}<0$, a
monit with the correct argument list must still be supplied, although it will not be called.
The specification of
monit is:
Fortran Interface
Subroutine monit ( 
n, xc, fc, gc, istate, gpjnrm, cond, posdef, niter, nf, iw, liw, w, lw) 
Integer, Intent (In)  ::  n, istate(n), niter, nf, liw, lw  Integer, Intent (Inout)  ::  iw(liw)  Real (Kind=nag_wp), Intent (In)  ::  xc(n), fc, gc(n), gpjnrm, cond  Real (Kind=nag_wp), Intent (Inout)  ::  w(lw)  Logical, Intent (In)  ::  posdef 

C Header Interface
#include <nagmk26.h>
void 
monit (const Integer *n, const double xc[], const double *fc, const double gc[], const Integer istate[], const double *gpjnrm, const double *cond, const logical *posdef, const Integer *niter, const Integer *nf, Integer iw[], const Integer *liw, double w[], const Integer *lw) 

 1: $\mathbf{n}$ – IntegerInput

On entry: the number $n$ of variables.
 2: $\mathbf{xc}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayInput

On entry: the coordinates of the current point $x$.
 3: $\mathbf{fc}$ – Real (Kind=nag_wp)Input

On entry: the value of $F\left(x\right)$ at the current point $x$.
 4: $\mathbf{gc}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayInput

On entry: the value of
$\frac{\partial F}{\partial {x}_{\mathit{j}}}$ at the current point $x$, for $\mathit{j}=1,2,\dots ,n$.
 5: $\mathbf{istate}\left({\mathbf{n}}\right)$ – Integer arrayInput

On entry: information about which variables are currently fixed on their bounds and which are free.
If
${\mathbf{istate}}\left(j\right)$ is negative,
${x}_{j}$ is currently:
– 
fixed on its upper bound if ${\mathbf{istate}}\left(j\right)=1$ 
– 
fixed on its lower bound if ${\mathbf{istate}}\left(j\right)=2$ 
– 
effectively a constant (i.e., ${l}_{j}={u}_{j}$) if ${\mathbf{istate}}\left(j\right)=3$ 
If ${\mathbf{istate}}\left(j\right)$ is positive, its value gives the position of ${x}_{j}$ in the sequence of free variables.
 6: $\mathbf{gpjnrm}$ – Real (Kind=nag_wp)Input

On entry: the Euclidean norm of the current projected gradient vector ${g}_{z}$.
 7: $\mathbf{cond}$ – Real (Kind=nag_wp)Input

On entry: the ratio of the largest to the smallest elements of the diagonal factor
$D$ of the approximated projected Hessian matrix. This quantity is usually a good estimate of the condition number of the projected Hessian matrix. (If no variables are currently free,
cond is set to zero.)
 8: $\mathbf{posdef}$ – LogicalInput

On entry: specifies .TRUE. or .FALSE. according to whether or not the approximation to the second derivative matrix for the current subspace, $H$, is positive definite.
 9: $\mathbf{niter}$ – IntegerInput

On entry: the number of iterations (as outlined in
Section 3) which have been performed by
e04kdf so far.
 10: $\mathbf{nf}$ – IntegerInput

On entry: the number of evaluations of
$F\left(x\right)$ so far, i.e., the number of calls of
funct with
iflag set to
$2$. Each such call of
funct also calculates the first derivatives of
$F$. (In addition to these calls monitored by
nf,
funct is called with
iflag set to
$1$ not more than
n times per iteration.)
 11: $\mathbf{iw}\left({\mathbf{liw}}\right)$ – Integer arrayWorkspace
 12: $\mathbf{liw}$ – IntegerInput
 13: $\mathbf{w}\left({\mathbf{lw}}\right)$ – Real (Kind=nag_wp) arrayWorkspace
 14: $\mathbf{lw}$ – IntegerInput

As in
funct, these arguments correspond to the arguments
iw,
liw,
w,
lw of
e04kdf. They are included in
monit's argument list primarily for when
e04kdf is called by other library routines.
monit must either be a module subprogram USEd by, or declared as EXTERNAL in, the (sub)program from which
e04kdf is called. Arguments denoted as
Input must
not be changed by this procedure.
Note: you should normally print
fc,
gpjnrm and
cond to be able to compare the quantities mentioned in
Section 7. It is usually helpful to examine
xc,
posdef and
nf too.
 4: $\mathbf{iprint}$ – IntegerInput

On entry: the frequency with which
monit is to be called.
 ${\mathbf{iprint}}>0$
 monit is called once every iprint iterations and just before exit from e04kdf.
 ${\mathbf{iprint}}=0$
 monit is just called at the final point.
 ${\mathbf{iprint}}<0$
 monit is not called at all.
iprint should normally be set to a small positive number.
Suggested value:
${\mathbf{iprint}}=1$.
 5: $\mathbf{maxcal}$ – IntegerInput

On entry: the maximum permitted number of evaluations of
$F\left(x\right)$, i.e., the maximum permitted number of calls of
funct with
iflag set to
$2$. It should be borne in mind that, in addition to the calls of
funct which are limited directly by
maxcal, there will be calls of
funct (with
iflag set to
$1$) to evaluate only first derivatives.
Suggested value:
${\mathbf{maxcal}}=50\times {\mathbf{n}}$.
Constraint:
${\mathbf{maxcal}}\ge 1$.
 6: $\mathbf{eta}$ – Real (Kind=nag_wp)Input

On entry: every iteration of
e04kdf involves a linear minimization (i.e., minimization of
$F\left(x+\alpha p\right)$ with respect to
$\alpha $).
eta specifies how accurately these linear minimizations are to be performed. The minimum with respect to
$\alpha $ will be located more accurately for small values of
eta (say,
$0.01$) than large values (say,
$0.9$).
Although accurate linear minimizations will generally reduce the number of iterations (and hence the number of calls of
funct to estimate the second derivatives), they will tend to increase the number of calls of
funct needed for each linear minimization. On balance, it is usually more efficient to perform a low accuracy linear minimization when
$n$ is small and a high accuracy minimization when
$n$ is large.
Suggested values:
 ${\mathbf{eta}}=0.5$ if $1<n<10$;
 ${\mathbf{eta}}=0.1$ if $10\le n\le 20$;
 ${\mathbf{eta}}=0.01$ if $n>20$.
If ${\mathbf{n}}=1$, eta should be set to $0.0$ (also when the problem is effectively onedimensional even though
$n>1$; i.e., if for all except one of the variables the lower and upper bounds are equal).
Constraint:
$0.0\le {\mathbf{eta}}<1.0$.
 7: $\mathbf{xtol}$ – Real (Kind=nag_wp)Input

On entry: the accuracy in
$x$ to which the solution is required.
If
${x}_{\mathrm{true}}$ is the true value of
$x$ at the minimum, then
${x}_{\mathrm{sol}}$, the estimated position before a normal exit, is such that
$\Vert {x}_{\mathrm{sol}}{x}_{\mathrm{true}}\Vert <{\mathbf{xtol}}\times \left(1.0+\Vert {x}_{\mathrm{true}}\Vert \right)$ where
$\Vert y\Vert =\sqrt{{\displaystyle \sum _{j=1}^{n}}{y}_{j}^{2}}$. For example, if the elements of
${x}_{\mathrm{sol}}$ are not much larger than
$1.0$ in modulus, and if
xtol is set to
${10}^{5}$, then
${x}_{\mathrm{sol}}$ is usually accurate to about five decimal places. (For further details see
Section 7.)
If the problem is scaled as described in
Section 9.2 and
$\epsilon $ is the
machine precision, then
$\sqrt{\epsilon}$ is probably the smallest reasonable choice for
xtol. This is because, normally, to machine accuracy,
$F\left(x+\sqrt{\epsilon}{e}_{j}\right)=F\left(x\right)$, for any
$j$ where
${e}_{j}$ is the
$j$th column of the identity matrix. If you set
xtol to
$0.0$ (or any positive value less than
$\epsilon $),
e04kdf will use
$10.0\times \sqrt{\epsilon}$ instead of
xtol.
Suggested value:
${\mathbf{xtol}}=0.0$.
Constraint:
${\mathbf{xtol}}\ge 0.0$.
 8: $\mathbf{delta}$ – Real (Kind=nag_wp)Input

On entry: the differencing interval to be used for approximating the second derivatives of
$F\left(x\right)$. Thus, for the finite difference approximations, the first derivatives of
$F\left(x\right)$ are evaluated at points which are
delta apart. If
$\epsilon $ is the
machine precision,
$\sqrt{\epsilon}$ will usually be a suitable setting for
delta. If you set
delta to
$0.0$ (or to any positive value less than
$\epsilon $),
e04kdf will automatically use
$\sqrt{\epsilon}$ as the differencing interval.
Suggested value:
${\mathbf{delta}}=0.0$.
Constraint:
${\mathbf{delta}}\ge 0.0$.
 9: $\mathbf{stepmx}$ – Real (Kind=nag_wp)Input

On entry: an estimate of the Euclidean distance between the solution and the starting point supplied by you. (For maximum efficiency a slight overestimate is preferable.)
e04kdf will ensure that, for each iteration,
where
$k$ is the iteration number. Thus, if the problem has more than one solution,
e04kdf is most likely to find the one nearest to the starting point. On difficult problems, a realistic choice can prevent the sequence of
${x}^{\left(k\right)}$ entering a region where the problem is illbehaved and can also help to avoid possible overflow in the evaluation of
$F\left(x\right)$. However, an underestimate of
stepmx can lead to inefficiency.
Suggested value:
${\mathbf{stepmx}}=100000.0$.
Constraint:
${\mathbf{stepmx}}\ge {\mathbf{xtol}}$.
 10: $\mathbf{ibound}$ – IntegerInput

On entry: indicates whether the problem is unconstrained or bounded. If there are bounds on the variables,
ibound can be used to indicate whether the facility for dealing with bounds of special forms is to be used. It must be set to one of the following values:
 ${\mathbf{ibound}}=0$
 If the variables are bounded and you are supplying all the ${l}_{j}$ and ${u}_{j}$ individually.
 ${\mathbf{ibound}}=1$
 If the problem is unconstrained.
 ${\mathbf{ibound}}=2$
 If the variables are bounded, but all the bounds are of the form $0\le {x}_{j}$.
 ${\mathbf{ibound}}=3$
 If all the variables are bounded, and ${l}_{1}={l}_{2}=\cdots ={l}_{n}$ and ${u}_{1}={u}_{2}=\cdots ={u}_{n}$.
 ${\mathbf{ibound}}=4$
 If the problem is unconstrained. (The ${\mathbf{ibound}}=4$ option is provided for consistency with other routines. In e04kdf it produces the same effect as ${\mathbf{ibound}}=1\text{.}$)
Constraint:
$0\le {\mathbf{ibound}}\le 4$.
 11: $\mathbf{bl}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayInput/Output

On entry: the fixed lower bounds
${l}_{j}$.
If
ibound is set to
$0$, you must set
${\mathbf{bl}}\left(\mathit{j}\right)$ to
${l}_{\mathit{j}}$, for
$\mathit{j}=1,2,\dots ,n$. (If a lower bound is not specified for any
${x}_{j}$, the corresponding
${\mathbf{bl}}\left(j\right)$ should be set to a large negative number, e.g.,
${10}^{6}$.)
If
ibound is set to
$3$, you must set
${\mathbf{bl}}\left(1\right)$ to
${l}_{1}$;
e04kdf will then set the remaining elements of
bl equal to
${\mathbf{bl}}\left(1\right)$.
If
ibound is set to
$1$,
$2$ or
$4$,
bl will be initialized by
e04kdf.
On exit: the lower bounds actually used by e04kdf, e.g., if ${\mathbf{ibound}}=2$, ${\mathbf{bl}}\left(1\right)={\mathbf{bl}}\left(2\right)=\cdots ={\mathbf{bl}}\left(n\right)=0.0$.
 12: $\mathbf{bu}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayInput/Output

On entry: the fixed upper bounds
${u}_{j}$.
If
ibound is set to
$0$, you must set
${\mathbf{bu}}\left(\mathit{j}\right)$ to
${u}_{\mathit{j}}$, for
$\mathit{j}=1,2,\dots ,n$. (If an upper bound is not specified for any variable, the corresponding
${\mathbf{bu}}\left(j\right)$ should be set to a large positive number, e.g.,
${10}^{6}$.)
If
ibound is set to
$3$, you must set
${\mathbf{bu}}\left(1\right)$ to
${u}_{1}$;
e04kdf will then set the remaining elements of
bu equal to
${\mathbf{bu}}\left(1\right)$.
If
ibound is set to
$1$,
$2$ or
$4$,
bu will be initialized by
e04kdf.
On exit: the upper bounds actually used by e04kdf, e.g., if ${\mathbf{ibound}}=2$, ${\mathbf{bu}}\left(1\right)={\mathbf{bu}}\left(2\right)=\cdots ={\mathbf{bu}}\left(n\right)={10}^{6}$.
 13: $\mathbf{x}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayInput/Output

On entry: ${\mathbf{x}}\left(\mathit{j}\right)$ must be set to a guess at the $\mathit{j}$th component of the position of the minimum, for $\mathit{j}=1,2,\dots ,n$.
On exit: the final point ${x}^{\left(k\right)}$. Thus, if ${\mathbf{ifail}}={\mathbf{0}}$ on exit, ${\mathbf{x}}\left(j\right)$ is the $j$th component of the estimated position of the minimum.
 14: $\mathbf{hesl}\left({\mathbf{lh}}\right)$ – Real (Kind=nag_wp) arrayOutput

On exit: during the determination of a direction
${p}_{z}$ (see
Section 3),
$H+E$ is decomposed into the product
$LD{L}^{\mathrm{T}}$, where
$L$ is a unit lower triangular matrix and
$D$ is a diagonal matrix. (The matrices
$H$,
$E$,
$L$ and
$D$ are all of dimension
${n}_{z}$, where
${n}_{z}$ is the number of variables free from their bounds.
$H$ consists of those rows and columns of the full estimated second derivative matrix which relate to free variables.
$E$ is chosen so that
$H+E$ is positive definite.)
hesl and
hesd are used to store the factors
$L$ and
$D$. The elements of the strict lower triangle of
$L$ are stored row by row in the first
${n}_{z}\left({n}_{z}1\right)/2$ positions of
hesl. The diagonal elements of
$D$ are stored in the first
${n}_{z}$ positions of
hesd. In the last factorization before a normal exit, the matrix
$E$ will be zero, so that
hesl and
hesd will contain, on exit, the factors of the final estimated second derivative matrix
$H$. The elements of
hesd are useful for deciding whether to accept the results produced by
e04kdf (see
Section 7).
 15: $\mathbf{lh}$ – IntegerInput

On entry: the dimension of the array
hesl as declared in the (sub)program from which
e04kdf is called.
Constraint:
${\mathbf{lh}}\ge \mathrm{max}\phantom{\rule{0.125em}{0ex}}\left({\mathbf{n}}\times \left({\mathbf{n}}1\right)/2,1\right)$.
 16: $\mathbf{hesd}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayOutput

On exit: during the determination of a direction
${p}_{z}$ (see
Section 3),
$H+E$ is decomposed into the product
$LD{L}^{\mathrm{T}}$, where
$L$ is a unit lower triangular matrix and
$D$ is a diagonal matrix. (The matrices
$H$,
$E$,
$L$ and
$D$ are all of dimension
${n}_{z}$, where
${n}_{z}$ is the number of variables free from their bounds.
$H$ consists of those rows and columns of the full estimated second derivative matrix which relate to free variables.
$E$ is chosen so that
$H+E$ is positive definite.)
hesl and
hesd are used to store the factors
$L$ and
$D$. The elements of the strict lower triangle of
$L$ are stored row by row in the first
${n}_{z}\left({n}_{z}1\right)/2$ positions of
hesl. The diagonal elements of
$D$ are stored in the first
${n}_{z}$ positions of
hesd. In the last factorization before a normal exit, the matrix
$E$ will be zero, so that
hesl and
hesd will contain, on exit, the factors of the final estimated second derivative matrix
$H$. The elements of
hesd are useful for deciding whether to accept the results produced by
e04kdf (see
Section 7).
 17: $\mathbf{istate}\left({\mathbf{n}}\right)$ – Integer arrayOutput

On exit: information about which variables are currently on their bounds and which are free. If
${\mathbf{istate}}\left(j\right)$ is:
 – equal to $1$, ${x}_{j}$ is fixed on its upper bound;
 – equal to $2$, ${x}_{j}$ is fixed on its lower bound;
 – equal to $3$, ${x}_{j}$ is effectively a constant (i.e., ${l}_{j}={u}_{j}$);
 – positive, ${\mathbf{istate}}\left(j\right)$ gives the position of ${x}_{j}$ in the sequence of free variables.
 18: $\mathbf{f}$ – Real (Kind=nag_wp)Output

On exit: the function value at the final point given in
x.
 19: $\mathbf{g}\left({\mathbf{n}}\right)$ – Real (Kind=nag_wp) arrayOutput

On exit: the first derivative vector corresponding to the final point given in
x. The components of
g corresponding to free variables should normally be close to zero.
 20: $\mathbf{iw}\left({\mathbf{liw}}\right)$ – Integer arrayWorkspace
 21: $\mathbf{liw}$ – IntegerInput

On entry: the dimension of the array
iw as declared in the (sub)program from which
e04kdf is called.
Constraint:
${\mathbf{liw}}\ge 2$.
 22: $\mathbf{w}\left({\mathbf{lw}}\right)$ – Real (Kind=nag_wp) arrayWorkspace
 23: $\mathbf{lw}$ – IntegerInput

On entry: the dimension of the array
w as declared in the (sub)program from which
e04kdf is called.
Constraint:
${\mathbf{lw}}\ge \mathrm{max}\phantom{\rule{0.125em}{0ex}}\left(7\times {\mathbf{n}}+{\mathbf{n}}\times \left({\mathbf{n}}1\right)/2,8\right)$.
 24: $\mathbf{ifail}$ – IntegerInput/Output

On entry:
ifail must be set to
$0$,
$1\text{or}1$. If you are unfamiliar with this argument you should refer to
Section 3.4 in How to Use the NAG Library and its Documentation for details.
For environments where it might be inappropriate to halt program execution when an error is detected, the value
$1\text{or}1$ is recommended. If the output of error messages is undesirable, then the value
$1$ is recommended. Otherwise, because for this routine the values of the output arguments may be useful even if
${\mathbf{ifail}}\ne {\mathbf{0}}$ on exit, the recommended value is
$1$.
When the value $\mathbf{1}\text{or}1$ is used it is essential to test the value of ifail on exit.
On exit:
${\mathbf{ifail}}={\mathbf{0}}$ unless the routine detects an error or a warning has been flagged (see
Section 6).
6
Error Indicators and Warnings
If on entry
${\mathbf{ifail}}=0$ or
$1$, explanatory error messages are output on the current error message unit (as defined by
x04aaf).
Note: e04kdf may return useful information for one or more of the following detected errors or warnings.
Errors or warnings detected by the routine:
 ${\mathbf{ifail}}<0$

A negative value of
ifail indicates an exit from
e04kdf because you have set
iflag negative in
funct. The value of
ifail will be the same as your setting of
iflag.
 ${\mathbf{ifail}}=1$

On entry,  ${\mathbf{n}}<1$, 
or  ${\mathbf{maxcal}}<1$, 
or  ${\mathbf{eta}}<0.0$, 
or  ${\mathbf{eta}}\ge 1.0$, 
or  ${\mathbf{xtol}}<0.0$, 
or  ${\mathbf{delta}}<0.0$, 
or  ${\mathbf{stepmx}}<{\mathbf{xtol}}$, 
or  ${\mathbf{ibound}}<0$, 
or  ${\mathbf{ibound}}>4$, 
or  ${\mathbf{bl}}\left(j\right)>{\mathbf{bu}}\left(j\right)$ for some $j$ if ${\mathbf{ibound}}=0$, 
or  ${\mathbf{bl}}\left(1\right)>{\mathbf{bu}}\left(1\right)$ if ${\mathbf{ibound}}=3$, 
or  ${\mathbf{lh}}<\mathrm{max}\phantom{\rule{0.125em}{0ex}}\left(1,{\mathbf{n}}\times \left({\mathbf{n}}1\right)/2\right)$, 
or  ${\mathbf{liw}}<2$, 
or  ${\mathbf{lw}}<\mathrm{max}\phantom{\rule{0.125em}{0ex}}\left(8,7\times {\mathbf{n}}+{\mathbf{n}}\times \left({\mathbf{n}}1\right)/2\right)$. 
(Note that if you have set
xtol or
delta to
$0.0$,
e04kdf uses the default values and continues without failing.) When this exit occurs, no values will have been assigned to
f or to the elements of
hesl,
hesd or
g.
 ${\mathbf{ifail}}=2$

There have been
maxcal function evaluations. If steady reductions in
$F\left(x\right)$ were monitored up to the point where this exit occurred, then the exit probably occurred simply because
maxcal was set too small, so the calculations should be restarted from the final point held in
x. This exit may also indicate that
$F\left(x\right)$ has no minimum.
 ${\mathbf{ifail}}=3$
The conditions for a minimum have not all been met, but a lower point could not be found.
Provided that, on exit, the first derivatives of
$F\left(x\right)$ with respect to the free variables are sufficiently small, and that the estimated condition number of the second derivative matrix is not too large, this error exit may simply mean that, although it has not been possible to satisfy the specified requirements, the algorithm has in fact found the minimum as far as the accuracy of the machine permits. Such a situation can arise, for instance, if
xtol has been set so small that rounding errors in the evaluation of
$F\left(x\right)$ or its derivatives make it impossible to satisfy the convergence conditions.
If the estimated condition number of the second derivative matrix at the final point is large, it could be that the final point is a minimum, but that the smallest eigenvalue of the Hessian matrix is so close to zero that it is not possible to recognize the point as a minimum.
 ${\mathbf{ifail}}=4$
Not used. (This is done to make the significance of
${\mathbf{ifail}}={\mathbf{5}}$ similar for
e04kdf and
e04lbf.)
 ${\mathbf{ifail}}=5$

All the Lagrange multiplier estimates which are not indisputably positive lie relatively close to zero, but it is impossible either to continue minimizing on the current subspace or to find a feasible lower point by releasing and perturbing any of the fixed variables. You should investigate as for ${\mathbf{ifail}}={\mathbf{3}}$.
 ${\mathbf{ifail}}=99$
An unexpected error has been triggered by this routine. Please
contact
NAG.
See
Section 3.9 in How to Use the NAG Library and its Documentation for further information.
 ${\mathbf{ifail}}=399$
Your licence key may have expired or may not have been installed correctly.
See
Section 3.8 in How to Use the NAG Library and its Documentation for further information.
 ${\mathbf{ifail}}=999$
Dynamic memory allocation failed.
See
Section 3.7 in How to Use the NAG Library and its Documentation for further information.
The values
${\mathbf{ifail}}={\mathbf{2}}$,
${\mathbf{3}}$ or
${\mathbf{5}}$ may also be caused by mistakes in
funct, by the formulation of the problem or by an awkward function. If there are no such mistakes, it is worth restarting the calculations from a different starting point (not the point at which the failure occurred) in order to avoid the region which caused the failure.
7
Accuracy
A successful exit (
${\mathbf{ifail}}={\mathbf{0}}$) is made from
e04kdf when
${H}^{\left(k\right)}$ is positive definite and when (B1, B2 and B3) or B4 hold, where
(Quantities with superscript
$k$ are the values at the
$k$th iteration of the quantities mentioned in
Section 3,
$\epsilon $ is the
machine precision and
$\Vert .\Vert $ denotes the Euclidean norm.)
If
${\mathbf{ifail}}={\mathbf{0}}$, then the vector in
x on exit,
${x}_{\mathrm{sol}}$, is almost certainly an estimate of the position of the minimum,
${x}_{\mathrm{true}}$, to the accuracy specified by
xtol.
If
${\mathbf{ifail}}={\mathbf{3}}$ or
${\mathbf{5}}$,
${x}_{\mathrm{sol}}$ may still be a good estimate of
${x}_{\mathrm{true}}$, but the following checks should be made. Let the largest of the first
${n}_{z}$ elements of
hesd be
${\mathbf{hesd}}\left(b\right)$, let the smallest be
${\mathbf{hesd}}\left(s\right)$, and define
$k={\mathbf{hesd}}\left(b\right)/{\mathbf{hesd}}\left(s\right)$. The scalar
$k$ is usually a good estimate of the condition number of the projected Hessian matrix at
${x}_{\mathrm{sol}}$. If
(i) 
the sequence $\left\{F\left({x}^{\left(k\right)}\right)\right\}$ converges to $F\left({x}_{\mathrm{sol}}\right)$ at a superlinear or fast linear rate, 
(ii) 
${\Vert {g}_{z}\left({x}_{\mathrm{sol}}\right)\Vert}^{2}<10.0\times \epsilon $, and 
(iii) 
$k<1.0/\Vert {g}_{z}\left({x}_{\mathrm{sol}}\right)\Vert $, 
then it is almost certain that
${x}_{\mathrm{sol}}$ is a close approximation to the position of a minimum. When (ii) is true, then usually
$F\left({x}_{\mathrm{sol}}\right)$ is a close approximation to
$F\left({x}_{\mathrm{true}}\right)$. The quantities needed for these checks are all available via
monit; in particular the value of
cond in the last call of
monit before exit gives
$k$.
Further suggestions about confirmation of a computed solution are given in the
E04 Chapter Introduction.
8
Parallelism and Performance
e04kdf makes calls to BLAS and/or LAPACK routines, which may be threaded within the vendor library used by this implementation. Consult the documentation for the vendor library for further information.
Please consult the
X06 Chapter Introduction for information on how to control and interrogate the OpenMP environment used within this routine. Please also consult the
Users' Note for your implementation for any additional implementationspecific information.
The number of iterations required depends on the number of variables, the behaviour of
$F\left(x\right)$, the accuracy demanded and the distance of the starting point from the solution. The number of multiplications performed in an iteration of
e04kdf is
$\frac{{n}_{z}^{3}}{6}+\mathit{O}\left({n}_{z}^{2}\right)$. In addition, each iteration makes
${n}_{z}$ calls of
funct (with
iflag set to
$1$) in approximating the projected Hessian matrix, and at least one other call of
funct (with
iflag set to
$2$). So, unless
$F\left(x\right)$ and its first derivatives can be evaluated very quickly, the run time will be dominated by the time spent in
funct.
Ideally, the problem should be scaled so that, at the solution, $F\left(x\right)$ and the corresponding values of ${x}_{j}$ are each in the range $\left(1,+1\right)$, and so that at points one unit away from the solution, $F\left(x\right)$ differs from its value at the solution by approximately one unit. This will usually imply that the Hessian matrix at the solution is wellconditioned. It is unlikely that you will be able to follow these recommendations very closely, but it is worth trying (by guesswork), as sensible scaling will reduce the difficulty of the minimization problem, so that e04kdf will take less computer time.
If a problem is genuinely unconstrained and has been scaled sensibly, the following points apply:
(a) 
${n}_{z}$ will always be $n$, 
(b) 
hesl and hesd will be factors of the full estimated second derivative matrix with elements stored in the natural order, 
(c) 
the elements of $g$ should all be close to zero at the final point, 
(d) 
the values of the ${\mathbf{istate}}\left(j\right)$ given by monit and on exit from e04kdf are unlikely to be of interest (unless they are negative, which would indicate that the modulus of one of the ${x}_{j}$ has reached ${10}^{6}$ for some reason), 
(e) 
monit's argument gpjnrm simply gives the norm of the first derivative vector. 
So the following routine (in which partitions of extended workspace arrays are used as
bl,
bu and
istate) could be used for unconstrained problems:
Subroutine unckdf(n,funct,monit,iprint,maxcal,eta,xtol,delta, &
stepmx,x,hesl,lh,hesd,f,g,iwork,liwork,work, &
lwork,ifail)
! A ROUTINE TO APPLY E04KDF TO UNCONSTRAINED PROBLEMS.
! THE REAL ARRAY WORK MUST BE OF DIMENSION AT LEAST
! (9*N + max(1, N*(N1)/2)). ITS FIRST 7*N + max(1, N*(N1)/2)
! ELEMENTS WILL BE USED BY E04KDF AS THE ARRAY W. ITS LAST
! 2*N ELEMENTS WILL BE USED AS THE ARRAYS BL AND BU.
! THE INTEGER ARRAY IWORK MUST BE OF DIMENSION AT LEAST (N+2)
! ITS FIRST 2 ELEMENTS WILL BE USED BY E04KDF AS THE ARRAY IW.
! ITS LAST N ELEMENTS WILL BE USED AS THE ARRAY ISTATE.
! LIWORK AND LWORK MUST BE SET TO THE ACTUAL LENGTHS OF IWORK
! AND WORK RESPECTIVELY, AS DECLARED IN THE CALLING SEGMENT.
! OTHER PARAMETERS ARE AS FOR E04KDF.
! .. Parameters ..
Integer nout
Parameter (nout=6)
! .. Scalar Arguments ..
Real (Kind=nag_wp) delta, eta, f, stepmx, xtol
Integer ifail, iprint, lh, liwork, lwork, maxcal, n
! .. Array Arguments ..
Real (Kind=nag_wp) g(n), hesd(n), hesl(lh), work(lwork), x(n)
Integer iwork(liwork)
! .. Subroutine Arguments ..
External funct, monit
! .. Local Scalars ..
Integer ibound, j, jbl, jbu, nh
Logical toobig
! .. External Subroutines ..
External e04kdf
! .. Executable Statements ..
! CHECK THAT SUFFICIENT WORKSPACE HAS BEEN SUPPLIED
nh = n*(n1)/2
If (nh.eq.0) nh = 1
If (lwork.lt.9*n+nh .or. liwork.lt.n+2) Then
Write (nout,fmt=99999)
Stop
End If
! JBL AND JBU SPECIFY THE PARTS OF WORK USED AS BL AND BU
jbl = 7*n + nh + 1
jbu = jbl + n
! SPECIFY THAT THE PROBLEM IS UNCONSTRAINED
ibound = 4
Call e04kdf(n,funct,monit,iprint,maxcal,eta,xtol,delta,stepmx, &
ibound,work(jbl),work(jbu),x,hesl,lh,hesd,iwork(3), &
f,g,iwork,liwork,work,lwork,ifail)
! CHECK THE PART OF IWORK WHICH WAS USED AS ISTATE IN CASE
! THE MODULUS OF SOME X(J) HAS REACHED E+6
toobig = .false.
Do 20 j = 1, n
If (iwork(2+j).lt.0) toobig = .true.
20 Continue
If ( .not. toobig) Return
Write (nout,fmt=99998)
Stop
99999 Format (' ***** INSUFFICIENT WORKSPACE HAS BEEN SUPPLIED *****')
99998 Format (' ***** A VARIABLE HAS REACHED E+6 IN MODULUS  NO UNCON', &
'STRAINED MINIMUM HAS BEEN FOUND *****')
End
10
Example
A program to minimize
subject to the bounds
starting from the initial guess
$\left(3,1,0,1\right)$. Before calling
e04kdf, the program calls
e04hcf to check the first derivatives calculated by
funct.
10.1
Program Text
Program Text (e04kdfe.f90)
10.2
Program Data
None.
10.3
Program Results
Program Results (e04kdfe.r)