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kinetics1
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README,
daxpy.c,
ddot.c,
dgefa.c,
dgesl.c,
dscal.c,
example.c,
idamax.c,
lastchange,
list_of_files,
lsoda.c,
lsoda.doc,
makefile,
note,
oscpostfile,
posting,
reaction,
tom.add,
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c-----------------------------------------------------------------------
c this is the march 30, 1987 version of
c lsoda.. livermore solver for ordinary differential equations, with
c automatic method switching for stiff and nonstiff problems.
c
c this version is in double precision.
c
c lsoda solves the initial value problem for stiff or nonstiff
c systems of first order ode-s,
c dy/dt = f(t,y) , or, in component form,
c dy(i)/dt = f(i) = f(i,t,y(1),y(2),...,y(neq)) (i = 1,...,neq).
c
c this a variant version of the lsode package.
c it switches automatically between stiff and nonstiff methods.
c this means that the user does not have to determine whether the
c problem is stiff or not, and the solver will automatically choose the
c appropriate method. it always starts with the nonstiff method.
c
c authors..
c linda r. petzold and alan c. hindmarsh,
c computing and mathematics research division, l-316
c lawrence livermore national laboratory
c livermore, ca 94550.
c
c references..
c 1. alan c. hindmarsh, odepack, a systematized collection of ode
c solvers, in scientific computing, r. s. stepleman et al. (eds.),
c north-holland, amsterdam, 1983, pp. 55-64.
c 2. linda r. petzold, automatic selection of methods for solving
c stiff and nonstiff systems of ordinary differential equations,
c siam j. sci. stat. comput. 4 (1983), pp. 136-148.
c-----------------------------------------------------------------------
c summary of usage.
c
c communication between the user and the lsoda package, for normal
c situations, is summarized here. this summary describes only a subset
c of the full set of options available. see the full description for
c details, including alternative treatment of the jacobian matrix,
c optional inputs and outputs, nonstandard options, and
c instructions for special situations. see also the example
c problem (with program and output) following this summary.
c
c a. first provide a subroutine of the form..
c subroutine f (neq, t, y, ydot)
c dimension y(neq), ydot(neq)
c which supplies the vector function f by loading ydot(i) with f(i).
c
c b. write a main program which calls subroutine lsoda once for
c each point at which answers are desired. this should also provide
c for possible use of logical unit 6 for output of error messages
c by lsoda. on the first call to lsoda, supply arguments as follows..
c f = name of subroutine for right-hand side vector f.
c this name must be declared external in calling program.
c neq = number of first order ode-s.
c y = array of initial values, of length neq.
c t = the initial value of the independent variable.
c tout = first point where output is desired (.ne. t).
c itol = 1 or 2 according as atol (below) is a scalar or array.
c rtol = relative tolerance parameter (scalar).
c atol = absolute tolerance parameter (scalar or array).
c the estimated local error in y(i) will be controlled so as
c to be less than
c ewt(i) = rtol*abs(y(i)) + atol if itol = 1, or
c ewt(i) = rtol*abs(y(i)) + atol(i) if itol = 2.
c thus the local error test passes if, in each component,
c either the absolute error is less than atol (or atol(i)),
c or the relative error is less than rtol.
c use rtol = 0.0 for pure absolute error control, and
c use atol = 0.0 (or atol(i) = 0.0) for pure relative error
c control. caution.. actual (global) errors may exceed these
c local tolerances, so choose them conservatively.
c itask = 1 for normal computation of output values of y at t = tout.
c istate = integer flag (input and output). set istate = 1.
c iopt = 0 to indicate no optional inputs used.
c rwork = real work array of length at least..
c 22 + neq * max(16, neq + 9).
c see also paragraph e below.
c lrw = declared length of rwork (in user-s dimension).
c iwork = integer work array of length at least 20 + neq.
c liw = declared length of iwork (in user-s dimension).
c jac = name of subroutine for jacobian matrix.
c use a dummy name. see also paragraph e below.
c jt = jacobian type indicator. set jt = 2.
c see also paragraph e below.
c note that the main program must declare arrays y, rwork, iwork,
c and possibly atol.
c
c c. the output from the first call (or any call) is..
c y = array of computed values of y(t) vector.
c t = corresponding value of independent variable (normally tout).
c istate = 2 if lsoda was successful, negative otherwise.
c -1 means excess work done on this call (perhaps wrong jt).
c -2 means excess accuracy requested (tolerances too small).
c -3 means illegal input detected (see printed message).
c -4 means repeated error test failures (check all inputs).
c -5 means repeated convergence failures (perhaps bad jacobian
c supplied or wrong choice of jt or tolerances).
c -6 means error weight became zero during problem. (solution
c component i vanished, and atol or atol(i) = 0.)
c -7 means work space insufficient to finish (see messages).
c
c d. to continue the integration after a successful return, simply
c reset tout and call lsoda again. no other parameters need be reset.
c
c e. note.. if and when lsoda regards the problem as stiff, and
c switches methods accordingly, it must make use of the neq by neq
c jacobian matrix, j = df/dy. for the sake of simplicity, the
c inputs to lsoda recommended in paragraph b above cause lsoda to
c treat j as a full matrix, and to approximate it internally by
c difference quotients. alternatively, j can be treated as a band
c matrix (with great potential reduction in the size of the rwork
c array). also, in either the full or banded case, the user can supply
c j in closed form, with a routine whose name is passed as the jac
c argument. these alternatives are described in the paragraphs on
c rwork, jac, and jt in the full description of the call sequence below.
c
c-----------------------------------------------------------------------
c example problem.
c
c the following is a simple example problem, with the coding
c needed for its solution by lsoda. the problem is from chemical
c kinetics, and consists of the following three rate equations..
c dy1/dt = -.04*y1 + 1.e4*y2*y3
c dy2/dt = .04*y1 - 1.e4*y2*y3 - 3.e7*y2**2
c dy3/dt = 3.e7*y2**2
c on the interval from t = 0.0 to t = 4.e10, with initial conditions
c y1 = 1.0, y2 = y3 = 0. the problem is stiff.
c
c the following coding solves this problem with lsoda,
c printing results at t = .4, 4., ..., 4.e10. it uses
c itol = 2 and atol much smaller for y2 than y1 or y3 because
c y2 has much smaller values.
c at the end of the run, statistical quantities of interest are
c printed (see optional outputs in the full description below).
c
c external fex
c double precision atol, rtol, rwork, t, tout, y
c dimension y(3), atol(3), rwork(70), iwork(23)
c neq = 3
c y(1) = 1.0d0
c y(2) = 0.0d0
c y(3) = 0.0d0
c t = 0.0d0
c tout = 0.4d0
c itol = 2
c rtol = 1.0d-4
c atol(1) = 1.0d-6
c atol(2) = 1.0d-10
c atol(3) = 1.0d-6
c itask = 1
c istate = 1
c iopt = 0
c lrw = 70
c liw = 23
c jt = 2
c do 40 iout = 1,12
c call lsoda(fex,neq,y,t,tout,itol,rtol,atol,itask,istate,
c 1 iopt,rwork,lrw,iwork,liw,jdum,jt)
c write(6,20)t,y(1),y(2),y(3)
c 20 format(7h at t =,e12.4,6h y =,3e14.6)
c if (istate .lt. 0) go to 80
c 40 tout = tout*10.0d0
c write(6,60)iwork(11),iwork(12),iwork(13),iwork(19),rwork(15)
c 60 format(/12h no. steps =,i4,11h no. f-s =,i4,11h no. j-s =,i4/
c 1 19h method last used =,i2,25h last switch was at t =,e12.4)
c stop
c 80 write(6,90)istate
c 90 format(///22h error halt.. istate =,i3)
c stop
c end
c
c subroutine fex (neq, t, y, ydot)
c double precision t, y, ydot
c dimension y(3), ydot(3)
c ydot(1) = -.04d0*y(1) + 1.0d4*y(2)*y(3)
c ydot(3) = 3.0d7*y(2)*y(2)
c ydot(2) = -ydot(1) - ydot(3)
c return
c end
c
c the output of this program (on a cdc-7600 in single precision)
c is as follows..
c
c at t = 4.0000e-01 y = 9.851712e-01 3.386380e-05 1.479493e-02
c at t = 4.0000e+00 y = 9.055333e-01 2.240655e-05 9.444430e-02
c at t = 4.0000e+01 y = 7.158403e-01 9.186334e-06 2.841505e-01
c at t = 4.0000e+02 y = 4.505250e-01 3.222964e-06 5.494717e-01
c at t = 4.0000e+03 y = 1.831975e-01 8.941774e-07 8.168016e-01
c at t = 4.0000e+04 y = 3.898730e-02 1.621940e-07 9.610125e-01
c at t = 4.0000e+05 y = 4.936363e-03 1.984221e-08 9.950636e-01
c at t = 4.0000e+06 y = 5.161831e-04 2.065786e-09 9.994838e-01
c at t = 4.0000e+07 y = 5.179817e-05 2.072032e-10 9.999482e-01
c at t = 4.0000e+08 y = 5.283401e-06 2.113371e-11 9.999947e-01
c at t = 4.0000e+09 y = 4.659031e-07 1.863613e-12 9.999995e-01
c at t = 4.0000e+10 y = 1.404280e-08 5.617126e-14 1.000000e+00
c
c no. steps = 361 no. f-s = 693 no. j-s = 64
c method last used = 2 last switch was at t = 6.0092e-03
c-----------------------------------------------------------------------
c full description of user interface to lsoda.
c
c the user interface to lsoda consists of the following parts.
c
c i. the call sequence to subroutine lsoda, which is a driver
c routine for the solver. this includes descriptions of both
c the call sequence arguments and of user-supplied routines.
c following these descriptions is a description of
c optional inputs available through the call sequence, and then
c a description of optional outputs (in the work arrays).
c
c ii. descriptions of other routines in the lsoda package that may be
c (optionally) called by the user. these provide the ability to
c alter error message handling, save and restore the internal
c common, and obtain specified derivatives of the solution y(t).
c
c iii. descriptions of common blocks to be declared in overlay
c or similar environments, or to be saved when doing an interrupt
c of the problem and continued solution later.
c
c iv. description of a subroutine in the lsoda package,
c which the user may replace with his own version, if desired.
c this relates to the measurement of errors.
c
c-----------------------------------------------------------------------
c part i. call sequence.
c
c the call sequence parameters used for input only are
c f, neq, tout, itol, rtol, atol, itask, iopt, lrw, liw, jac, jt,
c and those used for both input and output are
c y, t, istate.
c the work arrays rwork and iwork are also used for conditional and
c optional inputs and optional outputs. (the term output here refers
c to the return from subroutine lsoda to the user-s calling program.)
c
c the legality of input parameters will be thoroughly checked on the
c initial call for the problem, but not checked thereafter unless a
c change in input parameters is flagged by istate = 3 on input.
c
c the descriptions of the call arguments are as follows.
c
c f = the name of the user-supplied subroutine defining the
c ode system. the system must be put in the first-order
c form dy/dt = f(t,y), where f is a vector-valued function
c of the scalar t and the vector y. subroutine f is to
c compute the function f. it is to have the form
c subroutine f (neq, t, y, ydot)
c dimension y(1), ydot(1)
c where neq, t, and y are input, and the array ydot = f(t,y)
c is output. y and ydot are arrays of length neq.
c (in the dimension statement above, 1 is a dummy
c dimension.. it can be replaced by any value.)
c subroutine f should not alter y(1),...,y(neq).
c f must be declared external in the calling program.
c
c subroutine f may access user-defined quantities in
c neq(2),... and/or in y(neq(1)+1),... if neq is an array
c (dimensioned in f) and/or y has length exceeding neq(1).
c see the descriptions of neq and y below.
c
c if quantities computed in the f routine are needed
c externally to lsoda, an extra call to f should be made
c for this purpose, for consistent and accurate results.
c if only the derivative dy/dt is needed, use intdy instead.
c
c neq = the size of the ode system (number of first order
c ordinary differential equations). used only for input.
c neq may be decreased, but not increased, during the problem.
c if neq is decreased (with istate = 3 on input), the
c remaining components of y should be left undisturbed, if
c these are to be accessed in f and/or jac.
c
c normally, neq is a scalar, and it is generally referred to
c as a scalar in this user interface description. however,
c neq may be an array, with neq(1) set to the system size.
c (the lsoda package accesses only neq(1).) in either case,
c this parameter is passed as the neq argument in all calls
c to f and jac. hence, if it is an array, locations
c neq(2),... may be used to store other integer data and pass
c it to f and/or jac. subroutines f and/or jac must include
c neq in a dimension statement in that case.
c
c y = a real array for the vector of dependent variables, of
c length neq or more. used for both input and output on the
c first call (istate = 1), and only for output on other calls.
c on the first call, y must contain the vector of initial
c values. on output, y contains the computed solution vector,
c evaluated at t. if desired, the y array may be used
c for other purposes between calls to the solver.
c
c this array is passed as the y argument in all calls to
c f and jac. hence its length may exceed neq, and locations
c y(neq+1),... may be used to store other real data and
c pass it to f and/or jac. (the lsoda package accesses only
c y(1),...,y(neq).)
c
c t = the independent variable. on input, t is used only on the
c first call, as the initial point of the integration.
c on output, after each call, t is the value at which a
c computed solution y is evaluated (usually the same as tout).
c on an error return, t is the farthest point reached.
c
c tout = the next value of t at which a computed solution is desired.
c used only for input.
c
c when starting the problem (istate = 1), tout may be equal
c to t for one call, then should .ne. t for the next call.
c for the initial t, an input value of tout .ne. t is used
c in order to determine the direction of the integration
c (i.e. the algebraic sign of the step sizes) and the rough
c scale of the problem. integration in either direction
c (forward or backward in t) is permitted.
c
c if itask = 2 or 5 (one-step modes), tout is ignored after
c the first call (i.e. the first call with tout .ne. t).
c otherwise, tout is required on every call.
c
c if itask = 1, 3, or 4, the values of tout need not be
c monotone, but a value of tout which backs up is limited
c to the current internal t interval, whose endpoints are
c tcur - hu and tcur (see optional outputs, below, for
c tcur and hu).
c
c itol = an indicator for the type of error control. see
c description below under atol. used only for input.
c
c rtol = a relative error tolerance parameter, either a scalar or
c an array of length neq. see description below under atol.
c input only.
c
c atol = an absolute error tolerance parameter, either a scalar or
c an array of length neq. input only.
c
c the input parameters itol, rtol, and atol determine
c the error control performed by the solver. the solver will
c control the vector e = (e(i)) of estimated local errors
c in y, according to an inequality of the form
c max-norm of ( e(i)/ewt(i) ) .le. 1,
c where ewt = (ewt(i)) is a vector of positive error weights.
c the values of rtol and atol should all be non-negative.
c the following table gives the types (scalar/array) of
c rtol and atol, and the corresponding form of ewt(i).
c
c itol rtol atol ewt(i)
c 1 scalar scalar rtol*abs(y(i)) + atol
c 2 scalar array rtol*abs(y(i)) + atol(i)
c 3 array scalar rtol(i)*abs(y(i)) + atol
c 4 array array rtol(i)*abs(y(i)) + atol(i)
c
c when either of these parameters is a scalar, it need not
c be dimensioned in the user-s calling program.
c
c if none of the above choices (with itol, rtol, and atol
c fixed throughout the problem) is suitable, more general
c error controls can be obtained by substituting a
c user-supplied routine for the setting of ewt.
c see part iv below.
c
c if global errors are to be estimated by making a repeated
c run on the same problem with smaller tolerances, then all
c components of rtol and atol (i.e. of ewt) should be scaled
c down uniformly.
c
c itask = an index specifying the task to be performed.
c input only. itask has the following values and meanings.
c 1 means normal computation of output values of y(t) at
c t = tout (by overshooting and interpolating).
c 2 means take one step only and return.
c 3 means stop at the first internal mesh point at or
c beyond t = tout and return.
c 4 means normal computation of output values of y(t) at
c t = tout but without overshooting t = tcrit.
c tcrit must be input as rwork(1). tcrit may be equal to
c or beyond tout, but not behind it in the direction of
c integration. this option is useful if the problem
c has a singularity at or beyond t = tcrit.
c 5 means take one step, without passing tcrit, and return.
c tcrit must be input as rwork(1).
c
c note.. if itask = 4 or 5 and the solver reaches tcrit
c (within roundoff), it will return t = tcrit (exactly) to
c indicate this (unless itask = 4 and tout comes before tcrit,
c in which case answers at t = tout are returned first).
c
c istate = an index used for input and output to specify the
c the state of the calculation.
c
c on input, the values of istate are as follows.
c 1 means this is the first call for the problem
c (initializations will be done). see note below.
c 2 means this is not the first call, and the calculation
c is to continue normally, with no change in any input
c parameters except possibly tout and itask.
c (if itol, rtol, and/or atol are changed between calls
c with istate = 2, the new values will be used but not
c tested for legality.)
c 3 means this is not the first call, and the
c calculation is to continue normally, but with
c a change in input parameters other than
c tout and itask. changes are allowed in
c neq, itol, rtol, atol, iopt, lrw, liw, jt, ml, mu,
c and any optional inputs except h0, mxordn, and mxords.
c (see iwork description for ml and mu.)
c note.. a preliminary call with tout = t is not counted
c as a first call here, as no initialization or checking of
c input is done. (such a call is sometimes useful for the
c purpose of outputting the initial conditions.)
c thus the first call for which tout .ne. t requires
c istate = 1 on input.
c
c on output, istate has the following values and meanings.
c 1 means nothing was done, as tout was equal to t with
c istate = 1 on input. (however, an internal counter was
c set to detect and prevent repeated calls of this type.)
c 2 means the integration was performed successfully.
c -1 means an excessive amount of work (more than mxstep
c steps) was done on this call, before completing the
c requested task, but the integration was otherwise
c successful as far as t. (mxstep is an optional input
c and is normally 500.) to continue, the user may
c simply reset istate to a value .gt. 1 and call again
c (the excess work step counter will be reset to 0).
c in addition, the user may increase mxstep to avoid
c this error return (see below on optional inputs).
c -2 means too much accuracy was requested for the precision
c of the machine being used. this was detected before
c completing the requested task, but the integration
c was successful as far as t. to continue, the tolerance
c parameters must be reset, and istate must be set
c to 3. the optional output tolsf may be used for this
c purpose. (note.. if this condition is detected before
c taking any steps, then an illegal input return
c (istate = -3) occurs instead.)
c -3 means illegal input was detected, before taking any
c integration steps. see written message for details.
c note.. if the solver detects an infinite loop of calls
c to the solver with illegal input, it will cause
c the run to stop.
c -4 means there were repeated error test failures on
c one attempted step, before completing the requested
c task, but the integration was successful as far as t.
c the problem may have a singularity, or the input
c may be inappropriate.
c -5 means there were repeated convergence test failures on
c one attempted step, before completing the requested
c task, but the integration was successful as far as t.
c this may be caused by an inaccurate jacobian matrix,
c if one is being used.
c -6 means ewt(i) became zero for some i during the
c integration. pure relative error control (atol(i)=0.0)
c was requested on a variable which has now vanished.
c the integration was successful as far as t.
c -7 means the length of rwork and/or iwork was too small to
c proceed, but the integration was successful as far as t.
c this happens when lsoda chooses to switch methods
c but lrw and/or liw is too small for the new method.
c
c note.. since the normal output value of istate is 2,
c it does not need to be reset for normal continuation.
c also, since a negative input value of istate will be
c regarded as illegal, a negative output value requires the
c user to change it, and possibly other inputs, before
c calling the solver again.
c
c iopt = an integer flag to specify whether or not any optional
c inputs are being used on this call. input only.
c the optional inputs are listed separately below.
c iopt = 0 means no optional inputs are being used.
c default values will be used in all cases.
c iopt = 1 means one or more optional inputs are being used.
c
c rwork = a real array (double precision) for work space, and (in the
c first 20 words) for conditional and optional inputs and
c optional outputs.
c as lsoda switches automatically between stiff and nonstiff
c methods, the required length of rwork can change during the
c problem. thus the rwork array passed to lsoda can either
c have a static (fixed) length large enough for both methods,
c or have a dynamic (changing) length altered by the calling
c program in response to output from lsoda.
c
c --- fixed length case ---
c if the rwork length is to be fixed, it should be at least
c max (lrn, lrs),
c where lrn and lrs are the rwork lengths required when the
c current method is nonstiff or stiff, respectively.
c
c the separate rwork length requirements lrn and lrs are
c as follows..
c if neq is constant and the maximum method orders have
c their default values, then
c lrn = 20 + 16*neq,
c lrs = 22 + 9*neq + neq**2 if jt = 1 or 2,
c lrs = 22 + 10*neq + (2*ml+mu)*neq if jt = 4 or 5.
c under any other conditions, lrn and lrs are given by..
c lrn = 20 + nyh*(mxordn+1) + 3*neq,
c lrs = 20 + nyh*(mxords+1) + 3*neq + lmat,
c where
c nyh = the initial value of neq,
c mxordn = 12, unless a smaller value is given as an
c optional input,
c mxords = 5, unless a smaller value is given as an
c optional input,
c lmat = length of matrix work space..
c lmat = neq**2 + 2 if jt = 1 or 2,
c lmat = (2*ml + mu + 1)*neq + 2 if jt = 4 or 5.
c
c --- dynamic length case ---
c if the length of rwork is to be dynamic, then it should
c be at least lrn or lrs, as defined above, depending on the
c current method. initially, it must be at least lrn (since
c lsoda starts with the nonstiff method). on any return
c from lsoda, the optional output mcur indicates the current
c method. if mcur differs from the value it had on the
c previous return, or if there has only been one call to
c lsoda and mcur is now 2, then lsoda has switched
c methods during the last call, and the length of rwork
c should be reset (to lrn if mcur = 1, or to lrs if
c mcur = 2). (an increase in the rwork length is required
c if lsoda returned istate = -7, but not otherwise.)
c after resetting the length, call lsoda with istate = 3
c to signal that change.
c
c lrw = the length of the array rwork, as declared by the user.
c (this will be checked by the solver.)
c
c iwork = an integer array for work space.
c as lsoda switches automatically between stiff and nonstiff
c methods, the required length of iwork can change during
c problem, between
c lis = 20 + neq and lin = 20,
c respectively. thus the iwork array passed to lsoda can
c either have a fixed length of at least 20 + neq, or have a
c dynamic length of at least lin or lis, depending on the
c current method. the comments on dynamic length under
c rwork above apply here. initially, this length need
c only be at least lin = 20.
c
c the first few words of iwork are used for conditional and
c optional inputs and optional outputs.
c
c the following 2 words in iwork are conditional inputs..
c iwork(1) = ml these are the lower and upper
c iwork(2) = mu half-bandwidths, respectively, of the
c banded jacobian, excluding the main diagonal.
c the band is defined by the matrix locations
c (i,j) with i-ml .le. j .le. i+mu. ml and mu
c must satisfy 0 .le. ml,mu .le. neq-1.
c these are required if jt is 4 or 5, and
c ignored otherwise. ml and mu may in fact be
c the band parameters for a matrix to which
c df/dy is only approximately equal.
c
c liw = the length of the array iwork, as declared by the user.
c (this will be checked by the solver.)
c
c note.. the base addresses of the work arrays must not be
c altered between calls to lsoda for the same problem.
c the contents of the work arrays must not be altered
c between calls, except possibly for the conditional and
c optional inputs, and except for the last 3*neq words of rwork.
c the latter space is used for internal scratch space, and so is
c available for use by the user outside lsoda between calls, if
c desired (but not for use by f or jac).
c
c jac = the name of the user-supplied routine to compute the
c jacobian matrix, df/dy, if jt = 1 or 4. the jac routine
c is optional, but if the problem is expected to be stiff much
c of the time, you are encouraged to supply jac, for the sake
c of efficiency. (alternatively, set jt = 2 or 5 to have
c lsoda compute df/dy internally by difference quotients.)
c if and when lsoda uses df/dy, if treats this neq by neq
c matrix either as full (jt = 1 or 2), or as banded (jt =
c 4 or 5) with half-bandwidths ml and mu (discussed under
c iwork above). in either case, if jt = 1 or 4, the jac
c routine must compute df/dy as a function of the scalar t
c and the vector y. it is to have the form
c subroutine jac (neq, t, y, ml, mu, pd, nrowpd)
c dimension y(1), pd(nrowpd,1)
c where neq, t, y, ml, mu, and nrowpd are input and the array
c pd is to be loaded with partial derivatives (elements of
c the jacobian matrix) on output. pd must be given a first
c dimension of nrowpd. t and y have the same meaning as in
c subroutine f. (in the dimension statement above, 1 is a
c dummy dimension.. it can be replaced by any value.)
c in the full matrix case (jt = 1), ml and mu are
c ignored, and the jacobian is to be loaded into pd in
c columnwise manner, with df(i)/dy(j) loaded into pd(i,j).
c in the band matrix case (jt = 4), the elements
c within the band are to be loaded into pd in columnwise
c manner, with diagonal lines of df/dy loaded into the rows
c of pd. thus df(i)/dy(j) is to be loaded into pd(i-j+mu+1,j).
c ml and mu are the half-bandwidth parameters (see iwork).
c the locations in pd in the two triangular areas which
c correspond to nonexistent matrix elements can be ignored
c or loaded arbitrarily, as they are overwritten by lsoda.
c jac need not provide df/dy exactly. a crude
c approximation (possibly with a smaller bandwidth) will do.
c in either case, pd is preset to zero by the solver,
c so that only the nonzero elements need be loaded by jac.
c each call to jac is preceded by a call to f with the same
c arguments neq, t, and y. thus to gain some efficiency,
c intermediate quantities shared by both calculations may be
c saved in a user common block by f and not recomputed by jac,
c if desired. also, jac may alter the y array, if desired.
c jac must be declared external in the calling program.
c subroutine jac may access user-defined quantities in
c neq(2),... and/or in y(neq(1)+1),... if neq is an array
c (dimensioned in jac) and/or y has length exceeding neq(1).
c see the descriptions of neq and y above.
c
c jt = jacobian type indicator. used only for input.
c jt specifies how the jacobian matrix df/dy will be
c treated, if and when lsoda requires this matrix.
c jt has the following values and meanings..
c 1 means a user-supplied full (neq by neq) jacobian.
c 2 means an internally generated (difference quotient) full
c jacobian (using neq extra calls to f per df/dy value).
c 4 means a user-supplied banded jacobian.
c 5 means an internally generated banded jacobian (using
c ml+mu+1 extra calls to f per df/dy evaluation).
c if jt = 1 or 4, the user must supply a subroutine jac
c (the name is arbitrary) as described above under jac.
c if jt = 2 or 5, a dummy argument can be used.
c-----------------------------------------------------------------------
c optional inputs.
c
c the following is a list of the optional inputs provided for in the
c call sequence. (see also part ii.) for each such input variable,
c this table lists its name as used in this documentation, its
c location in the call sequence, its meaning, and the default value.
c the use of any of these inputs requires iopt = 1, and in that
c case all of these inputs are examined. a value of zero for any
c of these optional inputs will cause the default value to be used.
c thus to use a subset of the optional inputs, simply preload
c locations 5 to 10 in rwork and iwork to 0.0 and 0 respectively, and
c then set those of interest to nonzero values.
c
c name location meaning and default value
c
c h0 rwork(5) the step size to be attempted on the first step.
c the default value is determined by the solver.
c
c hmax rwork(6) the maximum absolute step size allowed.
c the default value is infinite.
c
c hmin rwork(7) the minimum absolute step size allowed.
c the default value is 0. (this lower bound is not
c enforced on the final step before reaching tcrit
c when itask = 4 or 5.)
c
c ixpr iwork(5) flag to generate extra printing at method switches.
c ixpr = 0 means no extra printing (the default).
c ixpr = 1 means print data on each switch.
c t, h, and nst will be printed on the same logical
c unit as used for error messages.
c
c mxstep iwork(6) maximum number of (internally defined) steps
c allowed during one call to the solver.
c the default value is 500.
c
c mxhnil iwork(7) maximum number of messages printed (per problem)
c warning that t + h = t on a step (h = step size).
c this must be positive to result in a non-default
c value. the default value is 10.
c
c mxordn iwork(8) the maximum order to be allowed for the nonstiff
c (adams) method. the default value is 12.
c if mxordn exceeds the default value, it will
c be reduced to the default value.
c mxordn is held constant during the problem.
c
c mxords iwork(9) the maximum order to be allowed for the stiff
c (bdf) method. the default value is 5.
c if mxords exceeds the default value, it will
c be reduced to the default value.
c mxords is held constant during the problem.
c-----------------------------------------------------------------------
c optional outputs.
c
c as optional additional output from lsoda, the variables listed
c below are quantities related to the performance of lsoda
c which are available to the user. these are communicated by way of
c the work arrays, but also have internal mnemonic names as shown.
c except where stated otherwise, all of these outputs are defined
c on any successful return from lsoda, and on any return with
c istate = -1, -2, -4, -5, or -6. on an illegal input return
c (istate = -3), they will be unchanged from their existing values
c (if any), except possibly for tolsf, lenrw, and leniw.
c on any error return, outputs relevant to the error will be defined,
c as noted below.
c
c name location meaning
c
c hu rwork(11) the step size in t last used (successfully).
c
c hcur rwork(12) the step size to be attempted on the next step.
c
c tcur rwork(13) the current value of the independent variable
c which the solver has actually reached, i.e. the
c current internal mesh point in t. on output, tcur
c will always be at least as far as the argument
c t, but may be farther (if interpolation was done).
c
c tolsf rwork(14) a tolerance scale factor, greater than 1.0,
c computed when a request for too much accuracy was
c detected (istate = -3 if detected at the start of
c the problem, istate = -2 otherwise). if itol is
c left unaltered but rtol and atol are uniformly
c scaled up by a factor of tolsf for the next call,
c then the solver is deemed likely to succeed.
c (the user may also ignore tolsf and alter the
c tolerance parameters in any other way appropriate.)
c
c tsw rwork(15) the value of t at the time of the last method
c switch, if any.
c
c nst iwork(11) the number of steps taken for the problem so far.
c
c nfe iwork(12) the number of f evaluations for the problem so far.
c
c nje iwork(13) the number of jacobian evaluations (and of matrix
c lu decompositions) for the problem so far.
c
c nqu iwork(14) the method order last used (successfully).
c
c nqcur iwork(15) the order to be attempted on the next step.
c
c imxer iwork(16) the index of the component of largest magnitude in
c the weighted local error vector ( e(i)/ewt(i) ),
c on an error return with istate = -4 or -5.
c
c lenrw iwork(17) the length of rwork actually required, assuming
c that the length of rwork is to be fixed for the
c rest of the problem, and that switching may occur.
c this is defined on normal returns and on an illegal
c input return for insufficient storage.
c
c leniw iwork(18) the length of iwork actually required, assuming
c that the length of iwork is to be fixed for the
c rest of the problem, and that switching may occur.
c this is defined on normal returns and on an illegal
c input return for insufficient storage.
c
c mused iwork(19) the method indicator for the last successful step..
c 1 means adams (nonstiff), 2 means bdf (stiff).
c
c mcur iwork(20) the current method indicator..
c 1 means adams (nonstiff), 2 means bdf (stiff).
c this is the method to be attempted
c on the next step. thus it differs from mused
c only if a method switch has just been made.
c
c the following two arrays are segments of the rwork array which
c may also be of interest to the user as optional outputs.
c for each array, the table below gives its internal name,
c its base address in rwork, and its description.
c
c name base address description
c
c yh 21 the nordsieck history array, of size nyh by
c (nqcur + 1), where nyh is the initial value
c of neq. for j = 0,1,...,nqcur, column j+1
c of yh contains hcur**j/factorial(j) times
c the j-th derivative of the interpolating
c polynomial currently representing the solution,
c evaluated at t = tcur.
c
c acor lacor array of size neq used for the accumulated
c (from common corrections on each step, scaled on output
c as noted) to represent the estimated local error in y
c on the last step. this is the vector e in
c the description of the error control. it is
c defined only on a successful return from lsoda.
c the base address lacor is obtained by
c including in the user-s program the
c following 3 lines..
c double precision rls
c common /ls0001/ rls(218), ils(39)
c lacor = ils(5)
c
c-----------------------------------------------------------------------
c part ii. other routines callable.
c
c the following are optional calls which the user may make to
c gain additional capabilities in conjunction with lsoda.
c (the routines xsetun and xsetf are designed to conform to the
c slatec error handling package.)
c
c form of call function
c call xsetun(lun) set the logical unit number, lun, for
c output of messages from lsoda, if
c the default is not desired.
c the default value of lun is 6.
c
c call xsetf(mflag) set a flag to control the printing of
c messages by lsoda.
c mflag = 0 means do not print. (danger..
c this risks losing valuable information.)
c mflag = 1 means print (the default).
c
c either of the above calls may be made at
c any time and will take effect immediately.
c
c call srcma(rsav,isav,job) saves and restores the contents of
c the internal common blocks used by
c lsoda (see part iii below).
c rsav must be a real array of length 240
c or more, and isav must be an integer
c array of length 50 or more.
c job=1 means save common into rsav/isav.
c job=2 means restore common from rsav/isav.
c srcma is useful if one is
c interrupting a run and restarting
c later, or alternating between two or
c more problems solved with lsoda.
c
c call intdy(,,,,,) provide derivatives of y, of various
c (see below) orders, at a specified point t, if
c desired. it may be called only after
c a successful return from lsoda.
c
c the detailed instructions for using intdy are as follows.
c the form of the call is..
c
c call intdy (t, k, rwork(21), nyh, dky, iflag)
c
c the input parameters are..
c
c t = value of independent variable where answers are desired
c (normally the same as the t last returned by lsoda).
c for valid results, t must lie between tcur - hu and tcur.
c (see optional outputs for tcur and hu.)
c k = integer order of the derivative desired. k must satisfy
c 0 .le. k .le. nqcur, where nqcur is the current order
c (see optional outputs). the capability corresponding
c to k = 0, i.e. computing y(t), is already provided
c by lsoda directly. since nqcur .ge. 1, the first
c derivative dy/dt is always available with intdy.
c rwork(21) = the base address of the history array yh.
c nyh = column length of yh, equal to the initial value of neq.
c
c the output parameters are..
c
c dky = a real array of length neq containing the computed value
c of the k-th derivative of y(t).
c iflag = integer flag, returned as 0 if k and t were legal,
c -1 if k was illegal, and -2 if t was illegal.
c on an error return, a message is also written.
c-----------------------------------------------------------------------
c part iii. common blocks.
c
c if lsoda is to be used in an overlay situation, the user
c must declare, in the primary overlay, the variables in..
c (1) the call sequence to lsoda,
c (2) the three internal common blocks
c /ls0001/ of length 257 (218 double precision words
c followed by 39 integer words),
c /lsa001/ of length 31 (22 double precision words
c followed by 9 integer words),
c /eh0001/ of length 2 (integer words).
c
c if lsoda is used on a system in which the contents of internal
c common blocks are not preserved between calls, the user should
c declare the above common blocks in his main program to insure
c that their contents are preserved.
c
c if the solution of a given problem by lsoda is to be interrupted
c and then later continued, such as when restarting an interrupted run
c or alternating between two or more problems, the user should save,
c following the return from the last lsoda call prior to the
c interruption, the contents of the call sequence variables and the
c internal common blocks, and later restore these values before the
c next lsoda call for that problem. to save and restore the common
c blocks, use subroutine srcma (see part ii above).
c
c-----------------------------------------------------------------------
c part iv. optionally replaceable solver routines.
c
c below is a description of a routine in the lsoda package which
c relates to the measurement of errors, and can be
c replaced by a user-supplied version, if desired. however, since such
c a replacement may have a major impact on performance, it should be
c done only when absolutely necessary, and only with great caution.
c (note.. the means by which the package version of a routine is
c superseded by the user-s version may be system-dependent.)
c
c (a) ewset.
c the following subroutine is called just before each internal
c integration step, and sets the array of error weights, ewt, as
c described under itol/rtol/atol above..
c subroutine ewset (neq, itol, rtol, atol, ycur, ewt)
c where neq, itol, rtol, and atol are as in the lsoda call sequence,
c ycur contains the current dependent variable vector, and
c ewt is the array of weights set by ewset.
c
c if the user supplies this subroutine, it must return in ewt(i)
c (i = 1,...,neq) a positive quantity suitable for comparing errors
c in y(i) to. the ewt array returned by ewset is passed to the
c vmnorm routine, and also used by lsoda in the computation
c of the optional output imxer, and the increments for difference
c quotient jacobians.
c
c in the user-supplied version of ewset, it may be desirable to use
c the current values of derivatives of y. derivatives up to order nq
c are available from the history array yh, described above under
c optional outputs. in ewset, yh is identical to the ycur array,
c extended to nq + 1 columns with a column length of nyh and scale
c factors of h**j/factorial(j). on the first call for the problem,
c given by nst = 0, nq is 1 and h is temporarily set to 1.0.
c the quantities nq, nyh, h, and nst can be obtained by including
c in ewset the statements..
c double precision h, rls
c common /ls0001/ rls(218),ils(39)
c nq = ils(35)
c nyh = ils(14)
c nst = ils(36)
c h = rls(212)
c thus, for example, the current value of dy/dt can be obtained as
c ycur(nyh+i)/h (i=1,...,neq) (and the division by h is
c unnecessary when nst = 0).
c-----------------------------------------------------------------------
c-----------------------------------------------------------------------
c other routines in the lsoda package.
c
c in addition to subroutine lsoda, the lsoda package includes the
c following subroutines and function routines..
c intdy computes an interpolated value of the y vector at t = tout.
c stoda is the core integrator, which does one step of the
c integration and the associated error control.
c cfode sets all method coefficients and test constants.
c prja computes and preprocesses the jacobian matrix j = df/dy
c and the newton iteration matrix p = i - h*l0*j.
c solsy manages solution of linear system in chord iteration.
c ewset sets the error weight vector ewt before each step.
c vmnorm computes the weighted max-norm of a vector.
c fnorm computes the norm of a full matrix consistent with the
c weighted max-norm on vectors.
c bnorm computes the norm of a band matrix consistent with the
c weighted max-norm on vectors.
c srcma is a user-callable routine to save and restore
c the contents of the internal common blocks.
c dgefa and dgesl are routines from linpack for solving full
c systems of linear algebraic equations.
c dgbfa and dgbsl are routines from linpack for solving banded
c linear systems.
c daxpy, dscal, idamax, and ddot are basic linear algebra modules
c (blas) used by the above linpack routines.
c d1mach computes the unit roundoff in a machine-independent manner.
c xerrwv, xsetun, and xsetf handle the printing of all error
c messages and warnings. xerrwv is machine-dependent.
c note.. vmnorm, fnorm, bnorm, idamax, ddot, and d1mach are function
c routines. all the others are subroutines.
c
c the intrinsic and external routines used by lsoda are..
c dabs, dmax1, dmin1, dfloat, max0, min0, mod, dsign, dsqrt, and write.
c
c a block data subprogram is also included with the package,
c for loading some of the variables in internal common.
c
c-----------------------------------------------------------------------
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