SUBROUTINE INTEGRATE( TIN, TOUT ) IMPLICIT KPP_REAL (A-H,O-Z) INCLUDE 'KPP_ROOT_Parameters.h' INCLUDE 'KPP_ROOT_Global.h' C TIN - Start Time KPP_REAL TIN C TOUT - End Time KPP_REAL TOUT INTEGER i PARAMETER (KM=12,KM2=2+KM*(KM+3)/2,NRDENS=NVAR) PARAMETER (LWORK=2*NVAR*NVAR+(KM+8)*NVAR+4*KM+20+KM2*NRDENS) PARAMETER (LIWORK=2*NVAR+KM+20+NRDENS) KPP_REAL WORK(LWORK) INTEGER IWORK(LIWORK) EXTERNAL FUNC_CHEM,JAC_CHEM ITOL=1 ! --- VECTOR TOLERANCES IJAC=1 ! --- COMPUTE THE JACOBIAN ANALYTICALLY MLJAC=NVAR ! --- JACOBIAN IS A FULL MATRIX MUJAC=NVAR ! --- JACOBIAN IS A FULL MATRIX IMAS=0 ! --- DIFFERENTIAL EQUATION IS IN EXPLICIT FORM IOUT=0 ! --- OUTPUT ROUTINE IS NOT USED DURING INTEGRATION IDFX=0 ! --- INTERNAL TIME DERIVATIVE DO i=1,20 IWORK(i) = 0 WORK(i) = 0.D0 ENDDO CALL ATMSEULEX(NVAR,FUNC_CHEM,Autonomous,TIN,VAR,TOUT, & STEPMIN,RTOL,ATOL,ITOL, & JAC_CHEM,IJAC,MLJAC,MUJAC, & FUNC_CHEM,IMAS,MLJAC,MUJAC, & WORK,LWORK,IWORK,LIWORK,IDID) IF (IDID.LT.0) THEN print *,'ATMSEULEX: Unsucessfull exit at T=', & TIN,' (IDID=',IDID,')' ENDIF RETURN END SUBROUTINE ATMSEULEX(N,FCN,IFCN,X,Y,XEND,H, & RelTol,AbsTol,ITOL, & JAC ,IJAC,MLJAC,MUJAC, & MAS,IMAS,MLMAS,MUMAS, & WORK,LWORK,IWORK,LIWORK,IDID) C ---------------------------------------------------------- C NUMERICAL SOLUTION OF A STIFF (OR DIFFERENTIAL ALGEBRAIC) C SYSTEM OF FIRST 0RDER ORDINARY DIFFERENTIAL EQUATIONS MY'=F(X,Y). C THIS IS AN EXTRAPOLATION-ALGORITHM, BASED ON THE C LINEARLY IMPLICIT EULER METHOD (WITH STEP SIZE CONTROL C AND ORDER SELECTION). C C AUTHORS: E. HAIRER AND G. WANNER C UNIVERSITE DE GENEVE, DEPT. DE MATHEMATIQUES C CH-1211 GENEVE 24, SWITZERLAND C E-MAIL: HAIRER@DIVSUN.UNIGE.CH, WANNER@DIVSUN.UNIGE.CH C INCLUSION OF DENSE OUTPUT BY E. HAIRER AND A. OSTERMANN C C THIS CODE IS PART OF THE BOOK: C E. HAIRER AND G. WANNER, SOLVING ORDINARY DIFFERENTIAL C EQUATIONS II. STIFF AND DIFFERENTIAL-ALGEBRAIC PROBLEMS. C SPRINGER SERIES IN COMPUTATIONAL MATHEMATICS 14, C SPRINGER-VERLAG (1991) C C VERSION OF SEPTEMBER 30, 1995 C C INPUT PARAMETERS C ---------------- C N DIMENSION OF THE SYSTEM C C FCN NAME (EXTERNAL) OF SUBROUTINE COMPUTING THE C VALUE OF F(X,Y): C SUBROUTINE FCN(N,X,Y,F) C KPP_REAL X,Y(N),F(N) C F(1)=... ETC. C RPAR, IPAR (SEE BELOW) C C IFCN GIVES INFORMATION ON FCN: C IFCN=0: F(X,Y) INDEPENDENT OF X (AUTONOMOUS) C IFCN=1: F(X,Y) MAY DEPEND ON X (NON-AUTONOMOUS) C C X INITIAL X-VALUE C C Y(N) INITIAL VALUES FOR Y C C XEND FINAL X-VALUE (XEND-X MAY BE POSITIVE OR NEGATIVE) C C H INITIAL STEP SIZE GUESS; C FOR STIFF EQUATIONS WITH INITIAL TRANSIENT, C H=1.D0/(NORM OF F'), USUALLY 1.D-2 OR 1.D-3, IS GOOD. C THIS CHOICE IS NOT VERY IMPORTANT, THE CODE QUICKLY C ADAPTS ITS STEP SIZE (IF H=0.D0, THE CODE PUTS H=1.D-6). C C RelTol,AbsTol RELATIVE AND ABSOLUTE ERROR TOLERANCES. THEY C CAN BE BOTH SCALARS OR ELSE BOTH VECTORS OF LENGTH N. C C ITOL SWITCH FOR RelTol AND AbsTol: C ITOL=0: BOTH RelTol AND AbsTol ARE SCALARS. C THE CODE KEEPS, ROUGHLY, THE LOCAL ERROR OF C Y(I) BELOW RelTol*ABS(Y(I))+AbsTol C ITOL=1: BOTH RelTol AND AbsTol ARE VECTORS. C THE CODE KEEPS THE LOCAL ERROR OF Y(I) BELOW C RelTol(I)*ABS(Y(I))+AbsTol(I). C C JAC NAME (EXTERNAL) OF THE SUBROUTINE WHICH COMPUTES C THE PARTIAL DERIVATIVES OF F(X,Y) WITH RESPECT TO Y C (THIS ROUTINE IS ONLY CALLED IF IJAC=1; SUPPLY C A DUMMY SUBROUTINE IN THE CASE IJAC=0). C FOR IJAC=1, THIS SUBROUTINE MUST HAVE THE FORM C SUBROUTINE JAC(N,X,Y,DFY,LDFY) C KPP_REAL X,Y(N),DFY(LDFY,N) C DFY(1,1)= ... C LDFY, THE COLOMN-LENGTH OF THE ARRAY, IS C FURNISHED BY THE CALLING PROGRAM. C IF (MLJAC.EQ.N) THE JACOBIAN IS SUPPOSED TO C BE FULL AND THE PARTIAL DERIVATIVES ARE C STORED IN DFY AS C DFY(I,J) = PARTIAL F(I) / PARTIAL Y(J) C ELSE, THE JACOBIAN IS TAKEN AS BANDED AND C THE PARTIAL DERIVATIVES ARE STORED C DIAGONAL-WISE AS C DFY(I-J+MUJAC+1,J) = PARTIAL F(I) / PARTIAL Y(J). C C IJAC SWITCH FOR THE COMPUTATION OF THE JACOBIAN: C IJAC=0: JACOBIAN IS COMPUTED INTERNALLY BY FINITE C DIFFERENCES, SUBROUTINE "JAC" IS NEVER CALLED. C IJAC=1: JACOBIAN IS SUPPLIED BY SUBROUTINE JAC. C C MLJAC SWITCH FOR THE BANDED STRUCTURE OF THE JACOBIAN: C MLJAC=N: JACOBIAN IS A FULL MATRIX. THE LINEAR C ALGEBRA IS DONE BY FULL-MATRIX GAUSS-ELIMINATION. C 0<=MLJAC= NUMBER OF NON-ZERO DIAGONALS BELOW C THE MAIN DIAGONAL). C C MUJAC UPPER BANDWITH OF JACOBIAN MATRIX (>= NUMBER OF NON- C ZERO DIAGONALS ABOVE THE MAIN DIAGONAL). C NEED NOT BE DEFINED IF MLJAC=N. C C ---- MAS,IMAS,MLMAS, AND MUMAS HAVE ANALOG MEANINGS ----- C ---- FOR THE "MASS MATRIX" (THE MATRIX "M" OF SECTION IV.8): - C C MAS NAME (EXTERNAL) OF SUBROUTINE COMPUTING THE MASS- C MATRIX M. C IF IMAS=0, THIS MATRIX IS ASSUMED TO BE THE IDENTITY C MATRIX AND NEEDS NOT TO BE DEFINED; C SUPPLY A DUMMY SUBROUTINE IN THIS CASE. C IF IMAS=1, THE SUBROUTINE MAS IS OF THE FORM C SUBROUTINE MAS(N,AM,LMAS) C KPP_REAL AM(LMAS,N) C AM(1,1)= .... C IF (MLMAS.EQ.N) THE MASS-MATRIX IS STORED C AS FULL MATRIX LIKE C AM(I,J) = M(I,J) C ELSE, THE MATRIX IS TAKEN AS BANDED AND STORED C DIAGONAL-WISE AS C AM(I-J+MUMAS+1,J) = M(I,J). C C IMAS GIVES INFORMATION ON THE MASS-MATRIX: C IMAS=0: M IS SUPPOSED TO BE THE IDENTITY C MATRIX, MAS IS NEVER CALLED. C IMAS=1: MASS-MATRIX IS SUPPLIED. C C MLMAS SWITCH FOR THE BANDED STRUCTURE OF THE MASS-MATRIX: C MLMAS=N: THE FULL MATRIX CASE. THE LINEAR C ALGEBRA IS DONE BY FULL-MATRIX GAUSS-ELIMINATION. C 0<=MLMAS= NUMBER OF NON-ZERO DIAGONALS BELOW C THE MAIN DIAGONAL). C MLMAS IS SUPPOSED TO BE .LE. MLJAC. C C MUMAS UPPER BANDWITH OF MASS-MATRIX (>= NUMBER OF NON- C ZERO DIAGONALS ABOVE THE MAIN DIAGONAL). C NEED NOT BE DEFINED IF MLMAS=N. C MUMAS IS SUPPOSED TO BE .LE. MUJAC. C C SOLOUT NAME (EXTERNAL) OF SUBROUTINE PROVIDING THE C NUMERICAL SOLUTION DURING INTEGRATION. C IF IOUT>=1, IT IS CALLED AFTER EVERY SUCCESSFUL STEP. C SUPPLY A DUMMY SUBROUTINE IF IOUT=0. C IT MUST HAVE THE FORM C SUBROUTINE SOLOUT (NR,XOLD,X,Y,RC,LRC,IC,LIC,N, C RPAR,IPAR,IRTRN) C KPP_REAL X,Y(N),RC(LRC),IC(LIC) C .... C SOLOUT FURNISHES THE SOLUTION "Y" AT THE NR-TH C GRID-POINT "X" (THEREBY THE INITIAL VALUE IS C THE FIRST GRID-POINT). C "XOLD" IS THE PRECEEDING GRID-POINT. C "IRTRN" SERVES TO INTERRUPT THE INTEGRATION. IF IRTRN C IS SET <0, SEULEX RETURNS TO THE CALLING PROGRAM. C DO NOT CHANGE THE ENTRIES OF RC(LRC),IC(LIC)! C C ----- CONTINUOUS OUTPUT (IF IOUT=2): ----- C DURING CALLS TO "SOLOUT", A CONTINUOUS SOLUTION C FOR THE INTERVAL [XOLD,X] IS AVAILABLE THROUGH C THE KPP_REAL FUNCTION C >>> CONTEX(I,S,RC,LRC,IC,LIC) <<< C WHICH PROVIDES AN APPROXIMATION TO THE I-TH C COMPONENT OF THE SOLUTION AT THE POINT S. THE VALUE C S SHOULD LIE IN THE INTERVAL [XOLD,X]. C C IOUT GIVES INFORMATION ON THE SUBROUTINE SOLOUT: C IOUT=0: SUBROUTINE IS NEVER CALLED C IOUT=1: SUBROUTINE IS USED FOR OUTPUT C IOUT=2: DENSE OUTPUT IS PERFORMED IN SOLOUT C C WORK ARRAY OF WORKING SPACE OF LENGTH "LWORK". C SERVES AS WORKING SPACE FOR ALL VECTORS AND MATRICES. C "LWORK" MUST BE AT LEAST C N*(LJAC+LMAS+LE1+KM+8)+4*KM+20+KM2*NRDENS C WHERE C KM2=2+KM*(KM+3)/2 AND NRDENS=IWORK(6) (SEE BELOW) C AND C LJAC=N IF MLJAC=N (FULL JACOBIAN) C LJAC=MLJAC+MUJAC+1 IF MLJAC0 THEN "LWORK" MUST BE AT LEAST C N*(LJAC+KM+8)+(N-M1)*(LMAS+LE1)+4*KM+20+KM2*NRDENS C WHERE IN THE DEFINITIONS OF LJAC, LMAS AND LE1 THE C NUMBER N CAN BE REPLACED BY N-M1. C C LWORK DECLARED LENGTH OF ARRAY "WORK". C C IWORK INTEGER WORKING SPACE OF LENGTH "LIWORK". C "LIWORK" MUST BE AT LEAST 2*N+KM+20+NRDENS. C C LIWORK DECLARED LENGTH OF ARRAY "IWORK". C C RPAR, IPAR REAL AND INTEGER PARAMETERS (OR PARAMETER ARRAYS) WHICH C CAN BE USED FOR COMMUNICATION BETWEEN YOUR CALLING C PROGRAM AND THE FCN, JAC, MAS, SOLOUT SUBROUTINES. C C ---------------------------------------------------------------------- C C SOPHISTICATED SETTING OF PARAMETERS C ----------------------------------- C SEVERAL PARAMETERS OF THE CODE ARE TUNED TO MAKE IT WORK C WELL. THEY MAY BE DEFINED BY SETTING WORK(1),..,WORK(13) C AS WELL AS IWORK(1),..,IWORK(4) DIFFERENT FROM ZERO. C FOR ZERO INPUT, THE CODE CHOOSES DEFAULT VALUES: C C IWORK(1) IF IWORK(1).NE.0, THE CODE TRANSFORMS THE JACOBIAN C MATRIX TO HESSENBERG FORM. THIS IS PARTICULARLY C ADVANTAGEOUS FOR LARGE SYSTEMS WITH FULL JACOBIAN. C IT DOES NOT WORK FOR BANDED JACOBIAN (MLJAC0 SOME OF THE INPUT PARAMETERS HAVE DIFFERENT MEANINGS: C - JAC: ONLY THE ELEMENTS OF THE NON-TRIVIAL PART OF THE C JACOBIAN HAVE TO BE STORED C IF (MLJAC.EQ.N-M1) THE JACOBIAN IS SUPPOSED TO BE FULL C DFY(I,J) = PARTIAL F(I+M1) / PARTIAL Y(J) C FOR I=1,N-M1 AND J=1,N. C ELSE, THE JACOBIAN IS BANDED ( M1 = M2 * MM ) C DFY(I-J+MUJAC+1,J+K*M2) = PARTIAL F(I+M1) / PARTIAL Y(J+K*M2) C FOR I=1,MLJAC+MUJAC+1 AND J=1,M2 AND K=0,MM. C - MLJAC: MLJAC=N-M1: IF THE NON-TRIVIAL PART OF THE JACOBIAN IS FULL C 0<=MLJAC