NAG FL Interface
c05qcf (sys_​func_​expert)

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1 Purpose

c05qcf is a comprehensive routine that finds a solution of a system of nonlinear equations by a modification of the Powell hybrid method.

2 Specification

Fortran Interface
Subroutine c05qcf ( fcn, n, x, fvec, xtol, maxfev, ml, mu, epsfcn, mode, diag, factor, nprint, nfev, fjac, r, qtf, iuser, ruser, ifail)
Integer, Intent (In) :: n, maxfev, ml, mu, mode, nprint
Integer, Intent (Inout) :: iuser(*), ifail
Integer, Intent (Out) :: nfev
Real (Kind=nag_wp), Intent (In) :: xtol, epsfcn, factor
Real (Kind=nag_wp), Intent (Inout) :: x(n), diag(n), ruser(*)
Real (Kind=nag_wp), Intent (Out) :: fvec(n), fjac(n,n), r(n*(n+1)/2), qtf(n)
External :: fcn
C Header Interface
#include <nag.h>
void  c05qcf_ (
void (NAG_CALL *fcn)(const Integer *n, const double x[], double fvec[], Integer iuser[], double ruser[], Integer *iflag),
const Integer *n, double x[], double fvec[], const double *xtol, const Integer *maxfev, const Integer *ml, const Integer *mu, const double *epsfcn, const Integer *mode, double diag[], const double *factor, const Integer *nprint, Integer *nfev, double fjac[], double r[], double qtf[], Integer iuser[], double ruser[], Integer *ifail)
The routine may be called by the names c05qcf or nagf_roots_sys_func_expert.

3 Description

The system of equations is defined as:
fi (x1,x2,,xn) = 0 ,   ​ i= 1, 2, , n .  
c05qcf is based on the MINPACK routine HYBRD (see Moré et al. (1980)). It chooses the correction at each step as a convex combination of the Newton and scaled gradient directions. The Jacobian is updated by the rank-1 method of Broyden. At the starting point, the Jacobian is approximated by forward differences, but these are not used again until the rank-1 method fails to produce satisfactory progress. For more details see Powell (1970).

4 References

Moré J J, Garbow B S and Hillstrom K E (1980) User guide for MINPACK-1 Technical Report ANL-80-74 Argonne National Laboratory
Powell M J D (1970) A hybrid method for nonlinear algebraic equations Numerical Methods for Nonlinear Algebraic Equations (ed P Rabinowitz) Gordon and Breach

5 Arguments

1: fcn Subroutine, supplied by the user. External Procedure
fcn must return the values of the functions fi at a point x, unless iflag=0 on entry to fcn.
The specification of fcn is:
Fortran Interface
Subroutine fcn ( n, x, fvec, iuser, ruser, iflag)
Integer, Intent (In) :: n
Integer, Intent (Inout) :: iuser(*), iflag
Real (Kind=nag_wp), Intent (In) :: x(n)
Real (Kind=nag_wp), Intent (Inout) :: fvec(n), ruser(*)
C Header Interface
void  fcn (const Integer *n, const double x[], double fvec[], Integer iuser[], double ruser[], Integer *iflag)
1: n Integer Input
On entry: n, the number of equations.
2: x(n) Real (Kind=nag_wp) array Input
On entry: the components of the point x at which the functions must be evaluated.
3: fvec(n) Real (Kind=nag_wp) array Input/Output
On entry: if iflag=0 , fvec contains the function values fi(x) and must not be changed.
On exit: if iflag>0 on entry, fvec must contain the function values fi(x) (unless iflag is set to a negative value by fcn).
4: iuser(*) Integer array User Workspace
5: ruser(*) Real (Kind=nag_wp) array User Workspace
fcn is called with the arguments iuser and ruser as supplied to c05qcf. You should use the arrays iuser and ruser to supply information to fcn.
6: iflag Integer Input/Output
On entry: iflag0 .
x and fvec are available for printing (see nprint).
fvec must be updated.
On exit: in general, iflag should not be reset by fcn. If, however, you wish to terminate execution (perhaps because some illegal point x has been reached), iflag should be set to a negative integer.
fcn must either be a module subprogram USEd by, or declared as EXTERNAL in, the (sub)program from which c05qcf is called. Arguments denoted as Input must not be changed by this procedure.
Note: fcn should not return floating-point NaN (Not a Number) or infinity values, since these are not handled by c05qcf. If your code inadvertently does return any NaNs or infinities, c05qcf is likely to produce unexpected results.
2: n Integer Input
On entry: n, the number of equations.
Constraint: n>0 .
3: x(n) Real (Kind=nag_wp) array Input/Output
On entry: an initial guess at the solution vector.
On exit: the final estimate of the solution vector.
4: fvec(n) Real (Kind=nag_wp) array Output
On exit: the function values at the final point returned in x.
5: xtol Real (Kind=nag_wp) Input
On entry: the accuracy in x to which the solution is required.
Suggested value: ε, where ε is the machine precision returned by x02ajf.
Constraint: xtol0.0 .
6: maxfev Integer Input
On entry: the maximum number of calls to fcn with iflag0 . c05qcf will exit with ifail=2, if, at the end of an iteration, the number of calls to fcn exceeds maxfev.
Suggested value: maxfev=200×(n+1) .
Constraint: maxfev>0 .
7: ml Integer Input
On entry: the number of subdiagonals within the band of the Jacobian matrix. (If the Jacobian is not banded, or you are unsure, set ml=n-1 .)
Constraint: ml0 .
8: mu Integer Input
On entry: the number of superdiagonals within the band of the Jacobian matrix. (If the Jacobian is not banded, or you are unsure, set mu=n-1 .)
Constraint: mu0 .
9: epsfcn Real (Kind=nag_wp) Input
On entry: a rough estimate of the largest relative error in the functions. It is used in determining a suitable step for a forward difference approximation to the Jacobian. If epsfcn is less than machine precision (returned by x02ajf) then machine precision is used. Consequently a value of 0.0 will often be suitable.
Suggested value: epsfcn=0.0 .
10: mode Integer Input
On entry: indicates whether or not you have provided scaling factors in diag.
If mode=2, the scaling must have been specified in diag.
Otherwise, if mode=1, the variables will be scaled internally.
Constraint: mode=1 or 2.
11: diag(n) Real (Kind=nag_wp) array Input/Output
On entry: if mode=2, diag must contain multiplicative scale factors for the variables.
If mode=1, diag need not be set.
Constraint: if mode=2, diag(i)>0.0 , for i=1,2,,n.
On exit: the scale factors actually used (computed internally if mode=1).
12: factor Real (Kind=nag_wp) Input
On entry: a quantity to be used in determining the initial step bound. In most cases, factor should lie between 0.1 and 100.0. (The step bound is factor×diag×x2 if this is nonzero; otherwise the bound is factor.)
Suggested value: factor=100.0 .
Constraint: factor>0.0 .
13: nprint Integer Input
On entry: indicates whether (and how often) special calls to fcn, with iflag set to 0, are to be made for printing purposes.
No calls are made.
fcn is called at the beginning of the first iteration, every nprint iterations thereafter and immediately before the return from c05qcf.
14: nfev Integer Output
On exit: the number of calls made to fcn with iflag>0.
15: fjac(n,n) Real (Kind=nag_wp) array Output
On exit: the orthogonal matrix Q produced by the QR factorization of the final approximate Jacobian.
16: r(n×(n+1)/2) Real (Kind=nag_wp) array Output
On exit: the upper triangular matrix R produced by the QR factorization of the final approximate Jacobian, stored row-wise.
17: qtf(n) Real (Kind=nag_wp) array Output
On exit: the vector QTf .
18: iuser(*) Integer array User Workspace
19: ruser(*) Real (Kind=nag_wp) array User Workspace
iuser and ruser are not used by c05qcf, but are passed directly to fcn and may be used to pass information to this routine.
20: ifail Integer Input/Output
On entry: ifail must be set to 0, −1 or 1 to set behaviour on detection of an error; these values have no effect when no error is detected.
A value of 0 causes the printing of an error message and program execution will be halted; otherwise program execution continues. A value of −1 means that an error message is printed while a value of 1 means that it is not.
If halting is not appropriate, the value −1 or 1 is recommended. If message printing is undesirable, then the value 1 is recommended. Otherwise, the value 0 is recommended. When the value -1 or 1 is used it is essential to test the value of ifail on exit.
On exit: ifail=0 unless the routine detects an error or a warning has been flagged (see Section 6).

6 Error Indicators and Warnings

If on entry ifail=0 or −1, explanatory error messages are output on the current error message unit (as defined by x04aaf).
Errors or warnings detected by the routine:
There have been at least maxfev calls to fcn: maxfev=value. Consider restarting the calculation from the final point held in x.
No further improvement in the solution is possible. xtol is too small: xtol=value.
The iteration is not making good progress, as measured by the improvement from the last value Jacobian evaluations.
The iteration is not making good progress, as measured by the improvement from the last value iterations.
A value of ifail=4 or 5 may indicate that the system does not have a zero, or that the solution is very close to the origin (see Section 7). Otherwise, rerunning c05qcf from a different starting point may avoid the region of difficulty.
iflag was set negative in fcn. iflag=value.
On entry, n=value.
Constraint: n>0.
On entry, xtol=value.
Constraint: xtol0.0.
On entry, mode=value.
Constraint: mode=1 or 2.
On entry, factor=value.
Constraint: factor>0.0.
On entry, mode=2 and diag contained a non-positive element.
On entry, ml=value.
Constraint: ml0.
On entry, mu=value.
Constraint: mu0.
On entry, maxfev=value.
Constraint: maxfev>0.
An unexpected error has been triggered by this routine. Please contact NAG.
See Section 7 in the Introduction to the NAG Library FL Interface for further information.
Your licence key may have expired or may not have been installed correctly.
See Section 8 in the Introduction to the NAG Library FL Interface for further information.
Dynamic memory allocation failed.
See Section 9 in the Introduction to the NAG Library FL Interface for further information.

7 Accuracy

If x^ is the true solution and D denotes the diagonal matrix whose entries are defined by the array diag, then c05qcf tries to ensure that
D(x-x^)2 xtol × Dx^2 .  
If this condition is satisfied with xtol = 10-k , then the larger components of Dx have k significant decimal digits. There is a danger that the smaller components of Dx may have large relative errors, but the fast rate of convergence of c05qcf usually obviates this possibility.
If xtol is less than machine precision and the above test is satisfied with the machine precision in place of xtol, then the routine exits with ifail=3.
Note:  this convergence test is based purely on relative error, and may not indicate convergence if the solution is very close to the origin.
The convergence test assumes that the functions are reasonably well behaved. If this condition is not satisfied, then c05qcf may incorrectly indicate convergence. The validity of the answer can be checked, for example, by rerunning c05qcf with a lower value for xtol.

8 Parallelism and Performance

Background information to multithreading can be found in the Multithreading documentation.
c05qcf is threaded by NAG for parallel execution in multithreaded implementations of the NAG Library.
c05qcf 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 implementation-specific information.

9 Further Comments

Local workspace arrays of fixed lengths are allocated internally by c05qcf. The total size of these arrays amounts to 4×n real elements.
The time required by c05qcf to solve a given problem depends on n, the behaviour of the functions, the accuracy requested and the starting point. The number of arithmetic operations executed by c05qcf to process each evaluation of the functions is approximately 11.5×n2 . The timing of c05qcf is strongly influenced by the time spent evaluating the functions.
Ideally the problem should be scaled so that, at the solution, the function values are of comparable magnitude.
The number of function evaluations required to evaluate the Jacobian may be reduced if you can specify ml and mu accurately.

10 Example

This example determines the values x1 , , x9 which satisfy the tridiagonal equations:
(3-2x1)x1-2x2 = −1, -xi-1+(3-2xi)xi-2xi+1 = −1,  i=2,3,,8 -x8+(3-2x9)x9 = −1.  

10.1 Program Text

Program Text (c05qcfe.f90)

10.2 Program Data


10.3 Program Results

Program Results (c05qcfe.r)