NAG CL Interface
d02tyc (bvp_​coll_​nlin_​interp)

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1 Purpose

d02tyc interpolates on the solution of a general two-point boundary value problem computed by d02tlc.

2 Specification

#include <nag.h>
void  d02tyc (double x, double y[], Integer neq, Integer mmax, double rcomm[], const Integer icomm[], NagError *fail)
The function may be called by the names: d02tyc or nag_ode_bvp_coll_nlin_interp.

3 Description

d02tyc and its associated functions (d02tlc, d02tvc, d02txc and d02tzc) solve the two-point boundary value problem for a nonlinear mixed order system of ordinary differential equations
y1(m1) (x) = f1 (x,y1,y1(1),,y1(m1-1),y2,,yn(mn-1)) y2(m2) (x) = f2 (x,y1,y1(1),,y1(m1-1),y2,,yn(mn-1)) yn(mn) (x) = fn (x,y1,y1(1),,y1(m1-1),y2,,yn(mn-1))  
over an interval [a,b] subject to p (>0) nonlinear boundary conditions at a and q (>0) nonlinear boundary conditions at b, where p+q = i=1 n mi . Note that yi (m) (x) is the mth derivative of the ith solution component. Hence yi (0) (x)=yi(x). The left boundary conditions at a are defined as
gi(z(y(a)))=0,  i=1,2,,p,  
and the right boundary conditions at b as
g¯j(z(y(b)))=0,  j=1,2,,q,  
where y=(y1,y2,,yn) and
z(y(x)) = (y1(x), y1(1) (x) ,, y1(m1-1) (x) ,y2(x),, yn(mn-1) (x) ) .  
First, d02tvc must be called to specify the initial mesh, error requirements and other details. Then, d02tlc can be used to solve the boundary value problem. After successful computation, d02tzc can be used to ascertain details about the final mesh and other details of the solution procedure, and d02tyc can be used to compute the approximate solution anywhere on the interval [a,b] using interpolation.
The functions are based on modified versions of the codes COLSYS and COLNEW (see Ascher et al. (1979) and Ascher and Bader (1987)). A comprehensive treatment of the numerical solution of boundary value problems can be found in Ascher et al. (1988) and Keller (1992).

4 References

Ascher U M and Bader G (1987) A new basis implementation for a mixed order boundary value ODE solver SIAM J. Sci. Stat. Comput. 8 483–500
Ascher U M, Christiansen J and Russell R D (1979) A collocation solver for mixed order systems of boundary value problems Math. Comput. 33 659–679
Ascher U M, Mattheij R M M and Russell R D (1988) Numerical Solution of Boundary Value Problems for Ordinary Differential Equations Prentice–Hall
Grossman C (1992) Enclosures of the solution of the Thomas–Fermi equation by monotone discretization J. Comput. Phys. 98 26–32
Keller H B (1992) Numerical Methods for Two-point Boundary-value Problems Dover, New York

5 Arguments

1: x double Input
On entry: x, the independent variable.
Constraint: axb, i.e., not outside the range of the original mesh specified in the initialization call to d02tvc.
2: y[neq×mmax] double Output
Note: where Y(i,j) appears in this document, it refers to the array element y[j×neq+i-1].
On exit: Y(i,j) contains an approximation to yi (j) (x), for i=1,2,,neq and j=0,1,,mi-1. The remaining elements of y (where mi<mmax) are initialized to 0.0.
3: neq Integer Input
On entry: the number of differential equations.
Constraint: neq must be the same value as supplied to d02tvc.
4: mmax Integer Input
On entry: the maximal order of the differential equations, max(mi), for i=1,2,,neq.
Constraint: mmax must contain the maximum value of the components of the argument m as supplied to d02tvc.
5: rcomm[dim] double Communication Array
Note: the dimension, dim, of this array is dictated by the requirements of associated functions that must have been previously called. This array MUST be the same array passed as argument rcomm in the previous call to d02tlc.
On entry: this must be the same array as supplied to d02tlc and must remain unchanged between calls.
On exit: contains information about the solution for use on subsequent calls to associated functions.
6: icomm[dim] const Integer Communication Array
Note: the dimension, dim, of this array is dictated by the requirements of associated functions that must have been previously called. This array MUST be the same array passed as argument icomm in the previous call to d02tlc.
On entry: this must be the same array as supplied to d02tlc and must remain unchanged between calls.
On exit: contains information about the solution for use on subsequent calls to associated functions.
7: fail NagError * Input/Output
The NAG error argument (see Section 7 in the Introduction to the NAG Library CL Interface).

6 Error Indicators and Warnings

NE_ALLOC_FAIL
Dynamic memory allocation failed.
See Section 3.1.2 in the Introduction to the NAG Library CL Interface for further information.
NE_BAD_PARAM
On entry, argument value had an illegal value.
NE_CONVERGENCE_SOL
The solver function did not produce any results suitable for interpolation.
NE_INT_2
On entry, mmax=value and max(m[i])=value in d02tvc.
Constraint: mmax=max(m[i]) in d02tvc.
NE_INT_CHANGED
On entry, neq=value and neq=value in d02tvc.
Constraint: neq=neq in d02tvc.
NE_INTERNAL_ERROR
An internal error has occurred in this function. Check the function call and any array sizes. If the call is correct then please contact NAG for assistance.
See Section 7.5 in the Introduction to the NAG Library CL Interface for further information.
NE_MISSING_CALL
The solver function does not appear to have been called.
NE_NO_LICENCE
Your licence key may have expired or may not have been installed correctly.
See Section 8 in the Introduction to the NAG Library CL Interface for further information.
NE_REAL
On entry, x=value.
Constraint: xvalue.
On entry, x=value.
Constraint: xvalue.
NW_NOT_CONVERGED
The solver function did not converge to a suitable solution.
A converged intermediate solution has been used.
Interpolated values should be treated with caution.
NW_TOO_MUCH_ACC_REQUESTED
The solver function did not satisfy the error requirements.
Interpolated values should be treated with caution.

7 Accuracy

If d02tyc returns the value fail.code= NE_NOERROR, the computed values of the solution components yi should be of similar accuracy to that specified by the argument tols of d02tvc. Note that during the solution process the error in the derivatives yi(j), for j=1,2,,mi-1, has not been controlled and that the derivative values returned by d02tyc are computed via differentiation of the piecewise polynomial approximation to yi. See also Section 9.

8 Parallelism and Performance

d02tyc 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 function. Please also consult the Users' Note for your implementation for any additional implementation-specific information.

9 Further Comments

If d02tyc returns the value fail.code =NW_NOT_CONVERGED, then the accuracy of the interpolated values may be proportional to the quantity ermx as returned by d02tzc.
If d02tlc returned a value for fail.code other than fail.code= NE_NOERROR, then nothing can be said regarding either the quality or accuracy of the values computed by d02tyc.

10 Example

The following example is used to illustrate that a system with singular coefficients can be treated without modification of the system definition. See also d02tlc, d02tvc, d02txc and d02tzc, for the illustration of other facilities.
Consider the Thomas–Fermi equation used in the investigation of potentials and charge densities of ionized atoms. See Grossman (1992), for example, and the references therein. The equation is
y=x-1/2y3/2  
with boundary conditions
y(0)= 1,   y(a)= 0,   a> 0.  
The coefficient x-1/2 implies a singularity at the left-hand boundary x=0.
We use the initial approximation y(x)=1-x/a, which satisfies the boundary conditions, on a uniform mesh of six points. For illustration we choose a=1, as in Grossman (1992). Note that in ffun and fjac (see d02tlc) we have taken the precaution of setting the function value and Jacobian value to 0.0 in case a value of y becomes negative, although starting from our initial solution profile this proves unnecessary during the solution phase. Of course the true solution y(x) is positive for all x<a.

10.1 Program Text

Program Text (d02tyce.c)

10.2 Program Data

Program Data (d02tyce.d)

10.3 Program Results

Program Results (d02tyce.r)
GnuplotProduced by GNUPLOT 4.6 patchlevel 3 −2 −1.5 −1 −0.5 0 0.5 1 0 0.2 0.4 0.6 0.8 1 Effective Nuclear Charge Relative Distance Example Program Thomas-Fermi Equation for Determining Effective Nuclear Charge in Heavy Atoms nuclear charge charge gradient gnuplot_plot_1 gnuplot_plot_2