Actual source code: shashi.F90
1: program main
2: #include <petsc/finclude/petsc.h>
3: use petsc
4: implicit none
6: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
7: ! Variable declarations
8: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
9: !
10: ! Variables:
11: ! snes - nonlinear solver
12: ! x, r - solution, residual vectors
13: ! J - Jacobian matrix
14: !
15: SNES snes
16: Vec x,r,lb,ub
17: Mat J
18: PetscErrorCode ierr
19: PetscInt i2
20: PetscMPIInt size
21: PetscScalar,pointer :: xx(:)
22: PetscScalar zero,big
23: SNESLineSearch ls
25: ! Note: Any user-defined Fortran routines (such as FormJacobian)
26: ! MUST be declared as external.
28: external FormFunction, FormJacobian
29: external ShashiPostCheck
31: !
32: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
33: ! Beginning of program
34: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
36: PetscCallA(PetscInitialize(ierr))
37: PetscCallMPIA(MPI_Comm_size(PETSC_COMM_WORLD,size,ierr))
38: PetscCheckA(size .eq. 1,PETSC_COMM_WORLD,1,'requires one process')
40: big = 2.88
41: big = PETSC_INFINITY
42: zero = 0.0
43: i2 = 26
44: ! - - - - - - - - - -- - - - - - - - - - - - - - - - - - - - - - - - - -
45: ! Create nonlinear solver context
46: ! - - - - - - - - - -- - - - - - - - - - - - - - - - - - - - - - - - - -
48: PetscCallA(SNESCreate(PETSC_COMM_WORLD,snes,ierr))
50: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
51: ! Create matrix and vector data structures; set corresponding routines
52: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
54: ! Create vectors for solution and nonlinear function
56: PetscCallA(VecCreateSeq(PETSC_COMM_SELF,i2,x,ierr))
57: PetscCallA(VecDuplicate(x,r,ierr))
59: ! Create Jacobian matrix data structure
61: PetscCallA(MatCreateDense(PETSC_COMM_SELF,26,26,26,26,PETSC_NULL_SCALAR,J,ierr))
63: ! Set function evaluation routine and vector
65: PetscCallA(SNESSetFunction(snes,r,FormFunction,0,ierr))
67: ! Set Jacobian matrix data structure and Jacobian evaluation routine
69: PetscCallA(SNESSetJacobian(snes,J,J,FormJacobian,0,ierr))
71: PetscCallA(VecDuplicate(x,lb,ierr))
72: PetscCallA(VecDuplicate(x,ub,ierr))
73: PetscCallA(VecSet(lb,zero,ierr))
74: ! PetscCallA(VecGetArrayF90(lb,xx,ierr))
75: ! PetscCallA(ShashiLowerBound(xx))
76: ! PetscCallA(VecRestoreArrayF90(lb,xx,ierr))
77: PetscCallA(VecSet(ub,big,ierr))
78: ! PetscCallA(SNESVISetVariableBounds(snes,lb,ub,ierr))
80: PetscCallA(SNESGetLineSearch(snes,ls,ierr))
81: PetscCallA(SNESLineSearchSetPostCheck(ls,ShashiPostCheck,0,ierr))
82: PetscCallA(SNESSetType(snes,SNESVINEWTONRSLS,ierr))
84: PetscCallA(SNESSetFromOptions(snes,ierr))
86: ! set initial guess
88: PetscCallA(VecGetArrayF90(x,xx,ierr))
89: PetscCallA(ShashiInitialGuess(xx))
90: PetscCallA(VecRestoreArrayF90(x,xx,ierr))
92: PetscCallA(SNESSolve(snes,PETSC_NULL_VEC,x,ierr))
94: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
95: ! Free work space. All PETSc objects should be destroyed when they
96: ! are no longer needed.
97: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
98: PetscCallA(VecDestroy(lb,ierr))
99: PetscCallA(VecDestroy(ub,ierr))
100: PetscCallA(VecDestroy(x,ierr))
101: PetscCallA(VecDestroy(r,ierr))
102: PetscCallA(MatDestroy(J,ierr))
103: PetscCallA(SNESDestroy(snes,ierr))
104: PetscCallA(PetscFinalize(ierr))
105: end
106: !
107: ! ------------------------------------------------------------------------
108: !
109: ! FormFunction - Evaluates nonlinear function, F(x).
110: !
111: ! Input Parameters:
112: ! snes - the SNES context
113: ! x - input vector
114: ! dummy - optional user-defined context (not used here)
115: !
116: ! Output Parameter:
117: ! f - function vector
118: !
119: subroutine FormFunction(snes,x,f,dummy,ierr)
120: #include <petsc/finclude/petscsnes.h>
121: use petscsnes
122: implicit none
123: SNES snes
124: Vec x,f
125: PetscErrorCode ierr
126: integer dummy(*)
128: ! Declarations for use with local arrays
130: PetscScalar,pointer ::lx_v(:),lf_v(:)
132: ! Get pointers to vector data.
133: ! - For default PETSc vectors, VecGetArray() returns a pointer to
134: ! the data array. Otherwise, the routine is implementation dependent.
135: ! - You MUST call VecRestoreArray() when you no longer need access to
136: ! the array.
137: ! - Note that the Fortran interface to VecGetArray() differs from the
138: ! C version. See the Fortran chapter of the users manual for details.
140: PetscCall(VecGetArrayReadF90(x,lx_v,ierr))
141: PetscCall(VecGetArrayF90(f,lf_v,ierr))
142: PetscCall(ShashiFormFunction(lx_v,lf_v))
143: PetscCall(VecRestoreArrayReadF90(x,lx_v,ierr))
144: PetscCall(VecRestoreArrayF90(f,lf_v,ierr))
146: return
147: end
149: ! ---------------------------------------------------------------------
150: !
151: ! FormJacobian - Evaluates Jacobian matrix.
152: !
153: ! Input Parameters:
154: ! snes - the SNES context
155: ! x - input vector
156: ! dummy - optional user-defined context (not used here)
157: !
158: ! Output Parameters:
159: ! A - Jacobian matrix
160: ! B - optionally different preconditioning matrix
161: ! flag - flag indicating matrix structure
162: !
163: subroutine FormJacobian(snes,X,jac,B,dummy,ierr)
164: #include <petsc/finclude/petscsnes.h>
165: use petscsnes
166: implicit none
167: SNES snes
168: Vec X
169: Mat jac,B
170: PetscErrorCode ierr
171: integer dummy(*)
173: ! Declarations for use with local arrays
174: PetscScalar,pointer ::lx_v(:),lf_v(:,:)
176: ! Get pointer to vector data
178: PetscCall(VecGetArrayReadF90(x,lx_v,ierr))
179: PetscCall(MatDenseGetArrayF90(B,lf_v,ierr))
180: PetscCall(ShashiFormJacobian(lx_v,lf_v))
181: PetscCall(MatDenseRestoreArrayF90(B,lf_v,ierr))
182: PetscCall(VecRestoreArrayReadF90(x,lx_v,ierr))
184: ! Assemble matrix
186: PetscCall(MatAssemblyBegin(jac,MAT_FINAL_ASSEMBLY,ierr))
187: PetscCall(MatAssemblyEnd(jac,MAT_FINAL_ASSEMBLY,ierr))
189: return
190: end
192: subroutine ShashiLowerBound(an_r)
193: ! implicit PetscScalar (a-h,o-z)
194: implicit none
195: PetscScalar an_r(26)
196: PetscInt i
198: do i=2,26
199: an_r(i) = 1000.0/6.023D+23
200: enddo
201: return
202: end
204: subroutine ShashiInitialGuess(an_r)
205: ! implicit PetscScalar (a-h,o-z)
206: implicit none
207: PetscScalar an_c_additive
208: PetscScalar an_h_additive
209: PetscScalar an_o_additive
210: PetscScalar atom_c_init
211: PetscScalar atom_h_init
212: PetscScalar atom_n_init
213: PetscScalar atom_o_init
214: PetscScalar h_init
215: PetscScalar p_init
216: PetscInt nfuel
217: PetscScalar temp,pt
218: PetscScalar an_r(26)
219: PetscInt an_h(1),an_c(1)
221: pt = 0.1
222: atom_c_init =6.7408177364816552D-022
223: atom_h_init = 2.0
224: atom_o_init = 1.0
225: atom_n_init = 3.76
226: nfuel = 1
227: an_c(1) = 1
228: an_h(1) = 4
229: an_c_additive = 2
230: an_h_additive = 6
231: an_o_additive = 1
232: h_init = 128799.7267952987
233: p_init = 0.1
234: temp = 1500
236: an_r( 1) = 1.66000D-24
237: an_r( 2) = 1.66030D-22
238: an_r( 3) = 5.00000D-01
239: an_r( 4) = 1.66030D-22
240: an_r( 5) = 1.66030D-22
241: an_r( 6) = 1.88000D+00
242: an_r( 7) = 1.66030D-22
243: an_r( 8) = 1.66030D-22
244: an_r( 9) = 1.66030D-22
245: an_r(10) = 1.66030D-22
246: an_r(11) = 1.66030D-22
247: an_r(12) = 1.66030D-22
248: an_r(13) = 1.66030D-22
249: an_r(14) = 1.00000D+00
250: an_r(15) = 1.66030D-22
251: an_r(16) = 1.66030D-22
252: an_r(17) = 1.66000D-24
253: an_r(18) = 1.66030D-24
254: an_r(19) = 1.66030D-24
255: an_r(20) = 1.66030D-24
256: an_r(21) = 1.66030D-24
257: an_r(22) = 1.66030D-24
258: an_r(23) = 1.66030D-24
259: an_r(24) = 1.66030D-24
260: an_r(25) = 1.66030D-24
261: an_r(26) = 1.66030D-24
263: an_r = 0
264: an_r( 3) = .5
265: an_r( 6) = 1.88000
266: an_r(14) = 1.
268: #if defined(solution)
269: an_r( 1) = 3.802208D-33
270: an_r( 2) = 1.298287D-29
271: an_r( 3) = 2.533067D-04
272: an_r( 4) = 6.865078D-22
273: an_r( 5) = 9.993125D-01
274: an_r( 6) = 1.879964D+00
275: an_r( 7) = 4.449489D-13
276: an_r( 8) = 3.428687D-07
277: an_r( 9) = 7.105138D-05
278: an_r(10) = 1.094368D-04
279: an_r(11) = 2.362305D-06
280: an_r(12) = 1.107145D-09
281: an_r(13) = 1.276162D-24
282: an_r(14) = 6.315538D-04
283: an_r(15) = 2.356540D-09
284: an_r(16) = 2.048248D-09
285: an_r(17) = 1.966187D-22
286: an_r(18) = 7.856497D-29
287: an_r(19) = 1.987840D-36
288: an_r(20) = 8.182441D-22
289: an_r(21) = 2.684880D-16
290: an_r(22) = 2.680473D-16
291: an_r(23) = 6.594967D-18
292: an_r(24) = 2.509714D-21
293: an_r(25) = 3.096459D-21
294: an_r(26) = 6.149551D-18
295: #endif
297: return
298: end
300: subroutine ShashiFormFunction(an_r,f_eq)
301: ! implicit PetscScalar (a-h,o-z)
302: implicit none
303: PetscScalar an_c_additive
304: PetscScalar an_h_additive
305: PetscScalar an_o_additive
306: PetscScalar atom_c_init
307: PetscScalar atom_h_init
308: PetscScalar atom_n_init
309: PetscScalar atom_o_init
310: PetscScalar h_init
311: PetscScalar p_init
312: PetscInt nfuel
313: PetscScalar temp,pt
314: PetscScalar an_r(26),k_eq(23),f_eq(26)
315: PetscScalar H_molar(26)
316: PetscInt an_h(1),an_c(1)
317: PetscScalar part_p(26),idiff
318: PetscInt i_cc,i_hh,i_h2o
319: PetscScalar an_t,sum_h
320: PetscScalar a_io2
321: PetscInt i,ip
322: pt = 0.1
323: atom_c_init =6.7408177364816552D-022
324: atom_h_init = 2.0
325: atom_o_init = 1.0
326: atom_n_init = 3.76
327: nfuel = 1
328: an_c(1) = 1
329: an_h(1) = 4
330: an_c_additive = 2
331: an_h_additive = 6
332: an_o_additive = 1
333: h_init = 128799.7267952987
334: p_init = 0.1
335: temp = 1500
337: k_eq( 1) = 1.75149D-05
338: k_eq( 2) = 4.01405D-06
339: k_eq( 3) = 6.04663D-14
340: k_eq( 4) = 2.73612D-01
341: k_eq( 5) = 3.25592D-03
342: k_eq( 6) = 5.33568D+05
343: k_eq( 7) = 2.07479D+05
344: k_eq( 8) = 1.11841D-02
345: k_eq( 9) = 1.72684D-03
346: k_eq(10) = 1.98588D-07
347: k_eq(11) = 7.23600D+27
348: k_eq(12) = 5.73926D+49
349: k_eq(13) = 1.00000D+00
350: k_eq(14) = 1.64493D+16
351: k_eq(15) = 2.73837D-29
352: k_eq(16) = 3.27419D+50
353: k_eq(17) = 1.72447D-23
354: k_eq(18) = 4.24657D-06
355: k_eq(19) = 1.16065D-14
356: k_eq(20) = 3.28020D+25
357: k_eq(21) = 1.06291D+00
358: k_eq(22) = 9.11507D+02
359: k_eq(23) = 6.02837D+03
361: H_molar( 1) = 3.26044D+03
362: H_molar( 2) = -8.00407D+04
363: H_molar( 3) = 4.05873D+04
364: H_molar( 4) = -3.31849D+05
365: H_molar( 5) = -1.93654D+05
366: H_molar( 6) = 3.84035D+04
367: H_molar( 7) = 4.97589D+05
368: H_molar( 8) = 2.74483D+05
369: H_molar( 9) = 1.30022D+05
370: H_molar(10) = 7.58429D+04
371: H_molar(11) = 2.42948D+05
372: H_molar(12) = 1.44588D+05
373: H_molar(13) = -7.16891D+04
374: H_molar(14) = 3.63075D+04
375: H_molar(15) = 9.23880D+04
376: H_molar(16) = 6.50477D+04
377: H_molar(17) = 3.04310D+05
378: H_molar(18) = 7.41707D+05
379: H_molar(19) = 6.32767D+05
380: H_molar(20) = 8.90624D+05
381: H_molar(21) = 2.49805D+04
382: H_molar(22) = 6.43473D+05
383: H_molar(23) = 1.02861D+06
384: H_molar(24) = -6.07503D+03
385: H_molar(25) = 1.27020D+05
386: H_molar(26) = -1.07011D+05
387: !=============
388: an_t = 0
389: sum_h = 0
391: do i = 1,26
392: an_t = an_t + an_r(i)
393: enddo
395: f_eq(1) = atom_h_init &
396: & - (an_h(1)*an_r(1) + an_h_additive*an_r(2) &
397: & + 2*an_r(5) + an_r(10) + an_r(11) + 2*an_r(14) &
398: & + an_r(16)+ 2*an_r(17) + an_r(19) &
399: & +an_r(20) + 3*an_r(22)+an_r(26))
401: f_eq(2) = atom_o_init &
402: & - (an_o_additive*an_r(2) + 2*an_r(3) &
403: & + 2*an_r(4) + an_r(5) &
404: & + an_r(8) + an_r(9) + an_r(10) + an_r(12) + an_r(13) &
405: & + 2*an_r(15) + 2*an_r(16)+ an_r(20) + an_r(22) &
406: & + an_r(23) + 2*an_r(24) + 1*an_r(25)+an_r(26))
408: f_eq(3) = an_r(2)-1.0d-150
410: f_eq(4) = atom_c_init &
411: & - (an_c(1)*an_r(1) + an_c_additive * an_r(2) &
412: & + an_r(4) + an_r(13)+ 2*an_r(17) + an_r(18) &
413: & + an_r(19) + an_r(20))
415: do ip = 1,26
416: part_p(ip) = (an_r(ip)/an_t) * pt
417: enddo
419: i_cc = an_c(1)
420: i_hh = an_h(1)
421: a_io2 = i_cc + i_hh/4.0
422: i_h2o = i_hh/2
423: idiff = (i_cc + i_h2o) - (a_io2 + 1)
425: f_eq(5) = k_eq(11)*an_r(1)*an_r(3)**a_io2 &
426: & - (an_r(4)**i_cc)*(an_r(5)**i_h2o)*((pt/an_t)**idiff)
427: ! write(6,*)f_eq(5),an_r(1), an_r(3), an_r(4),an_r(5),' II'
428: ! stop
429: f_eq(6) = atom_n_init &
430: & - (2*an_r(6) + an_r(7) + an_r(9) + 2*an_r(12) &
431: & + an_r(15) &
432: & + an_r(23))
434: f_eq( 7) = part_p(11) &
435: & - (k_eq( 1) * sqrt(part_p(14)+1d-23))
436: f_eq( 8) = part_p( 8) &
437: & - (k_eq( 2) * sqrt(part_p( 3)+1d-23))
439: f_eq( 9) = part_p( 7) &
440: & - (k_eq( 3) * sqrt(part_p( 6)+1d-23))
442: f_eq(10) = part_p(10) &
443: & - (k_eq( 4) * sqrt(part_p( 3)+1d-23)) &
444: & * sqrt(part_p(14))
446: f_eq(11) = part_p( 9) &
447: & - (k_eq( 5) * sqrt(part_p( 3)+1d-23)) &
448: & * sqrt(part_p( 6)+1d-23)
449: f_eq(12) = part_p( 5) &
450: & - (k_eq( 6) * sqrt(part_p( 3)+1d-23)) &
451: & * (part_p(14))
453: f_eq(13) = part_p( 4) &
454: & - (k_eq( 7) * sqrt(part_p(3)+1.0d-23)) &
455: & * (part_p(13))
457: f_eq(14) = part_p(15) &
458: & - (k_eq( 8) * sqrt(part_p(3)+1.0d-50)) &
459: & * (part_p( 9))
460: f_eq(15) = part_p(16) &
461: & - (k_eq( 9) * part_p( 3)) &
462: & * sqrt(part_p(14)+1d-23)
464: f_eq(16) = part_p(12) &
465: & - (k_eq(10) * sqrt(part_p( 3)+1d-23)) &
466: & * (part_p( 6))
468: f_eq(17) = part_p(14)*part_p(18)**2 &
469: & - (k_eq(15) * part_p(17))
471: f_eq(18) = (part_p(13)**2) &
472: & - (k_eq(16) * part_p(3)*part_p(18)**2)
473: print*,f_eq(18),part_p(3),part_p(18),part_p(13),k_eq(16)
475: f_eq(19) = part_p(19)*part_p(3) - k_eq(17)*part_p(13)*part_p(10)
477: f_eq(20) = part_p(21)*part_p(20) - k_eq(18)*part_p(19)*part_p(8)
479: f_eq(21) = part_p(21)*part_p(23) - k_eq(19)*part_p(7)*part_p(8)
481: f_eq(22) = part_p(5)*part_p(11) - k_eq(20)*part_p(21)*part_p(22)
483: f_eq(23) = part_p(24) - k_eq(21)*part_p(21)*part_p(3)
485: f_eq(24) = part_p(3)*part_p(25) - k_eq(22)*part_p(24)*part_p(8)
487: f_eq(25) = part_p(26) - k_eq(23)*part_p(21)*part_p(10)
489: f_eq(26) = -(an_r(20) + an_r(22) + an_r(23)) &
490: & +(an_r(21) + an_r(24) + an_r(25) + an_r(26))
492: do i = 1,26
493: write(44,*)i,f_eq(i)
494: enddo
496: return
497: end
499: subroutine ShashiFormJacobian(an_r,d_eq)
500: ! implicit PetscScalar (a-h,o-z)
501: implicit none
502: PetscScalar an_c_additive
503: PetscScalar an_h_additive
504: PetscScalar an_o_additive
505: PetscScalar atom_c_init
506: PetscScalar atom_h_init
507: PetscScalar atom_n_init
508: PetscScalar atom_o_init
509: PetscScalar h_init
510: PetscScalar p_init
511: PetscInt nfuel
512: PetscScalar temp,pt
513: PetscScalar an_t,ai_o2
514: PetscScalar an_tot1_d,an_tot1
515: PetscScalar an_tot2_d,an_tot2
516: PetscScalar const5,const3,const2
517: PetscScalar const_cube
518: PetscScalar const_five
519: PetscScalar const_four
520: PetscScalar const_six
521: PetscInt jj,jb,ii3,id,ib,i
522: PetscScalar pt2,pt1
523: PetscScalar an_r(26),k_eq(23)
524: PetscScalar d_eq(26,26),H_molar(26)
525: PetscInt an_h(1),an_c(1)
526: PetscScalar ai_pwr1,idiff
527: PetscInt i_cc,i_hh
528: PetscInt i_h2o,i_pwr2,i_co2_h2o
529: PetscScalar pt_cube,pt_five
530: PetscScalar pt_four
531: PetscScalar pt_val1,pt_val2
532: PetscInt j
534: pt = 0.1
535: atom_c_init =6.7408177364816552D-022
536: atom_h_init = 2.0
537: atom_o_init = 1.0
538: atom_n_init = 3.76
539: nfuel = 1
540: an_c(1) = 1
541: an_h(1) = 4
542: an_c_additive = 2
543: an_h_additive = 6
544: an_o_additive = 1
545: h_init = 128799.7267952987
546: p_init = 0.1
547: temp = 1500
549: k_eq( 1) = 1.75149D-05
550: k_eq( 2) = 4.01405D-06
551: k_eq( 3) = 6.04663D-14
552: k_eq( 4) = 2.73612D-01
553: k_eq( 5) = 3.25592D-03
554: k_eq( 6) = 5.33568D+05
555: k_eq( 7) = 2.07479D+05
556: k_eq( 8) = 1.11841D-02
557: k_eq( 9) = 1.72684D-03
558: k_eq(10) = 1.98588D-07
559: k_eq(11) = 7.23600D+27
560: k_eq(12) = 5.73926D+49
561: k_eq(13) = 1.00000D+00
562: k_eq(14) = 1.64493D+16
563: k_eq(15) = 2.73837D-29
564: k_eq(16) = 3.27419D+50
565: k_eq(17) = 1.72447D-23
566: k_eq(18) = 4.24657D-06
567: k_eq(19) = 1.16065D-14
568: k_eq(20) = 3.28020D+25
569: k_eq(21) = 1.06291D+00
570: k_eq(22) = 9.11507D+02
571: k_eq(23) = 6.02837D+03
573: H_molar( 1) = 3.26044D+03
574: H_molar( 2) = -8.00407D+04
575: H_molar( 3) = 4.05873D+04
576: H_molar( 4) = -3.31849D+05
577: H_molar( 5) = -1.93654D+05
578: H_molar( 6) = 3.84035D+04
579: H_molar( 7) = 4.97589D+05
580: H_molar( 8) = 2.74483D+05
581: H_molar( 9) = 1.30022D+05
582: H_molar(10) = 7.58429D+04
583: H_molar(11) = 2.42948D+05
584: H_molar(12) = 1.44588D+05
585: H_molar(13) = -7.16891D+04
586: H_molar(14) = 3.63075D+04
587: H_molar(15) = 9.23880D+04
588: H_molar(16) = 6.50477D+04
589: H_molar(17) = 3.04310D+05
590: H_molar(18) = 7.41707D+05
591: H_molar(19) = 6.32767D+05
592: H_molar(20) = 8.90624D+05
593: H_molar(21) = 2.49805D+04
594: H_molar(22) = 6.43473D+05
595: H_molar(23) = 1.02861D+06
596: H_molar(24) = -6.07503D+03
597: H_molar(25) = 1.27020D+05
598: H_molar(26) = -1.07011D+05
600: !
601: !=======
602: do jb = 1,26
603: do ib = 1,26
604: d_eq(ib,jb) = 0.0d0
605: end do
606: end do
608: an_t = 0.0
609: do id = 1,26
610: an_t = an_t + an_r(id)
611: enddo
613: !====
614: !====
615: d_eq(1,1) = -an_h(1)
616: d_eq(1,2) = -an_h_additive
617: d_eq(1,5) = -2
618: d_eq(1,10) = -1
619: d_eq(1,11) = -1
620: d_eq(1,14) = -2
621: d_eq(1,16) = -1
622: d_eq(1,17) = -2
623: d_eq(1,19) = -1
624: d_eq(1,20) = -1
625: d_eq(1,22) = -3
626: d_eq(1,26) = -1
628: d_eq(2,2) = -1*an_o_additive
629: d_eq(2,3) = -2
630: d_eq(2,4) = -2
631: d_eq(2,5) = -1
632: d_eq(2,8) = -1
633: d_eq(2,9) = -1
634: d_eq(2,10) = -1
635: d_eq(2,12) = -1
636: d_eq(2,13) = -1
637: d_eq(2,15) = -2
638: d_eq(2,16) = -2
639: d_eq(2,20) = -1
640: d_eq(2,22) = -1
641: d_eq(2,23) = -1
642: d_eq(2,24) = -2
643: d_eq(2,25) = -1
644: d_eq(2,26) = -1
646: d_eq(6,6) = -2
647: d_eq(6,7) = -1
648: d_eq(6,9) = -1
649: d_eq(6,12) = -2
650: d_eq(6,15) = -1
651: d_eq(6,23) = -1
653: d_eq(4,1) = -an_c(1)
654: d_eq(4,2) = -an_c_additive
655: d_eq(4,4) = -1
656: d_eq(4,13) = -1
657: d_eq(4,17) = -2
658: d_eq(4,18) = -1
659: d_eq(4,19) = -1
660: d_eq(4,20) = -1
662: !----------
663: const2 = an_t*an_t
664: const3 = (an_t)*sqrt(an_t)
665: const5 = an_t*const3
667: const_cube = an_t*an_t*an_t
668: const_four = const2*const2
669: const_five = const2*const_cube
670: const_six = const_cube*const_cube
671: pt_cube = pt*pt*pt
672: pt_four = pt_cube*pt
673: pt_five = pt_cube*pt*pt
675: i_cc = an_c(1)
676: i_hh = an_h(1)
677: ai_o2 = i_cc + float(i_hh)/4.0
678: i_co2_h2o = i_cc + i_hh/2
679: i_h2o = i_hh/2
680: ai_pwr1 = 1 + i_cc + float(i_hh)/4.0
681: i_pwr2 = i_cc + i_hh/2
682: idiff = (i_cc + i_h2o) - (ai_o2 + 1)
684: pt1 = pt**(ai_pwr1)
685: an_tot1 = an_t**(ai_pwr1)
686: pt_val1 = (pt/an_t)**(ai_pwr1)
687: an_tot1_d = an_tot1*an_t
689: pt2 = pt**(i_pwr2)
690: an_tot2 = an_t**(i_pwr2)
691: pt_val2 = (pt/an_t)**(i_pwr2)
692: an_tot2_d = an_tot2*an_t
694: d_eq(5,1) = &
695: & -(an_r(4)**i_cc)*(an_r(5)**i_h2o) &
696: & *((pt/an_t)**idiff) *(-idiff/an_t)
698: do jj = 2,26
699: d_eq(5,jj) = d_eq(5,1)
700: enddo
702: d_eq(5,1) = d_eq(5,1) + k_eq(11)* (an_r(3) **ai_o2)
704: d_eq(5,3) = d_eq(5,3) + k_eq(11)* (ai_o2*an_r(3)**(ai_o2-1)) &
705: & * an_r(1)
707: d_eq(5,4) = d_eq(5,4) - (i_cc*an_r(4)**(i_cc-1))* &
708: & (an_r(5)**i_h2o)* ((pt/an_t)**idiff)
709: d_eq(5,5) = d_eq(5,5) &
710: & - (i_h2o*(an_r(5)**(i_h2o-1))) &
711: & * (an_r(4)**i_cc)* ((pt/an_t)**idiff)
713: d_eq(3,1) = -(an_r(4)**2)*(an_r(5)**3)*(pt/an_t)*(-1.0/an_t)
714: do jj = 2,26
715: d_eq(3,jj) = d_eq(3,1)
716: enddo
718: d_eq(3,2) = d_eq(3,2) + k_eq(12)* (an_r(3)**3)
720: d_eq(3,3) = d_eq(3,3) + k_eq(12)* (3*an_r(3)**2)*an_r(2)
722: d_eq(3,4) = d_eq(3,4) - 2*an_r(4)*(an_r(5)**3)*(pt/an_t)
724: d_eq(3,5) = d_eq(3,5) - 3*(an_r(5)**2)*(an_r(4)**2)*(pt/an_t)
725: ! & *(pt_five/const_five)
727: do ii3 = 1,26
728: d_eq(3,ii3) = 0.0d0
729: enddo
730: d_eq(3,2) = 1.0d0
732: d_eq(7,1) = pt*an_r(11)*(-1.0)/const2 &
733: & -k_eq(1)*sqrt(pt)*sqrt(an_r(14)+1d-50)*(-0.5/const3)
735: do jj = 2,26
736: d_eq(7,jj) = d_eq(7,1)
737: enddo
739: d_eq(7,11) = d_eq(7,11) + pt/an_t
740: d_eq(7,14) = d_eq(7,14) &
741: & - k_eq(1)*sqrt(pt)*(0.5/(sqrt((an_r(14)+1d-50)*an_t)))
743: d_eq(8,1) = pt*an_r(8)*(-1.0)/const2 &
744: & -k_eq(2)*sqrt(pt)*sqrt(an_r(3)+1.0d-50)*(-0.5/const3)
746: do jj = 2,26
747: d_eq(8,jj) = d_eq(8,1)
748: enddo
750: d_eq(8,3) = d_eq(8,3) &
751: & -k_eq(2)*sqrt(pt)*(0.5/(sqrt((an_r(3)+1.0d-50)*an_t)))
752: d_eq(8,8) = d_eq(8,8) + pt/an_t
754: d_eq(9,1) = pt*an_r(7)*(-1.0)/const2 &
755: & -k_eq(3)*sqrt(pt)*sqrt(an_r(6))*(-0.5/const3)
757: do jj = 2,26
758: d_eq(9,jj) = d_eq(9,1)
759: enddo
761: d_eq(9,7) = d_eq(9,7) + pt/an_t
762: d_eq(9,6) = d_eq(9,6) &
763: & -k_eq(3)*sqrt(pt)*(0.5/(sqrt(an_r(6)*an_t)))
765: d_eq(10,1) = pt*an_r(10)*(-1.0)/const2 &
766: & -k_eq(4)*(pt)*sqrt((an_r(3)+1.0d-50) &
767: & *an_r(14))*(-1.0/const2)
768: do jj = 2,26
769: d_eq(10,jj) = d_eq(10,1)
770: enddo
772: d_eq(10,3) = d_eq(10,3) &
773: & -k_eq(4)*(pt)*sqrt(an_r(14)) &
774: & *(0.5/(sqrt(an_r(3)+1.0d-50)*an_t))
775: d_eq(10,10) = d_eq(10,10) + pt/an_t
776: d_eq(10,14) = d_eq(10,14) &
777: & -k_eq(4)*(pt)*sqrt(an_r(3)+1.0d-50) &
778: & *(0.5/(sqrt(an_r(14)+1.0d-50)*an_t))
780: d_eq(11,1) = pt*an_r(9)*(-1.0)/const2 &
781: & -k_eq(5)*(pt)*sqrt((an_r(3)+1.0d-50)*an_r(6)) &
782: & *(-1.0/const2)
784: do jj = 2,26
785: d_eq(11,jj) = d_eq(11,1)
786: enddo
788: d_eq(11,3) = d_eq(11,3) &
789: & -k_eq(5)*(pt)*sqrt(an_r(6))*(0.5/ &
790: & (sqrt(an_r(3)+1.0d-50)*an_t))
791: d_eq(11,6) = d_eq(11,6) &
792: & -k_eq(5)*(pt)*sqrt(an_r(3)+1.0d-50) &
793: & *(0.5/(sqrt(an_r(6))*an_t))
794: d_eq(11,9) = d_eq(11,9) + pt/an_t
796: d_eq(12,1) = pt*an_r(5)*(-1.0)/const2 &
797: & -k_eq(6)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
798: & *(an_r(14))*(-1.5/const5)
800: do jj = 2,26
801: d_eq(12,jj) = d_eq(12,1)
802: enddo
804: d_eq(12,3) = d_eq(12,3) &
805: & -k_eq(6)*(pt**1.5)*((an_r(14)+1.0d-50)/const3) &
806: & *(0.5/sqrt(an_r(3)+1.0d-50))
808: d_eq(12,5) = d_eq(12,5) + pt/an_t
809: d_eq(12,14) = d_eq(12,14) &
810: & -k_eq(6)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
812: d_eq(13,1) = pt*an_r(4)*(-1.0)/const2 &
813: & -k_eq(7)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
814: & *(an_r(13))*(-1.5/const5)
816: do jj = 2,26
817: d_eq(13,jj) = d_eq(13,1)
818: enddo
820: d_eq(13,3) = d_eq(13,3) &
821: & -k_eq(7)*(pt**1.5)*(an_r(13)/const3) &
822: & *(0.5/sqrt(an_r(3)+1.0d-50))
824: d_eq(13,4) = d_eq(13,4) + pt/an_t
825: d_eq(13,13) = d_eq(13,13) &
826: & -k_eq(7)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
828: d_eq(14,1) = pt*an_r(15)*(-1.0)/const2 &
829: & -k_eq(8)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
830: & *(an_r(9))*(-1.5/const5)
832: do jj = 2,26
833: d_eq(14,jj) = d_eq(14,1)
834: enddo
836: d_eq(14,3) = d_eq(14,3) &
837: & -k_eq(8)*(pt**1.5)*(an_r(9)/const3) &
838: & *(0.5/sqrt(an_r(3)+1.0d-50))
839: d_eq(14,9) = d_eq(14,9) &
840: & -k_eq(8)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
841: d_eq(14,15) = d_eq(14,15)+ pt/an_t
843: d_eq(15,1) = pt*an_r(16)*(-1.0)/const2 &
844: & -k_eq(9)*(pt**1.5)*sqrt(an_r(14)+1.0d-50) &
845: & *(an_r(3))*(-1.5/const5)
847: do jj = 2,26
848: d_eq(15,jj) = d_eq(15,1)
849: enddo
851: d_eq(15,3) = d_eq(15,3) &
852: & -k_eq(9)*(pt**1.5)*(sqrt(an_r(14)+1.0d-50)/const3)
853: d_eq(15,14) = d_eq(15,14) &
854: & -k_eq(9)*(pt**1.5)*(an_r(3)/const3) &
855: & *(0.5/sqrt(an_r(14)+1.0d-50))
856: d_eq(15,16) = d_eq(15,16) + pt/an_t
858: d_eq(16,1) = pt*an_r(12)*(-1.0)/const2 &
859: & -k_eq(10)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
860: & *(an_r(6))*(-1.5/const5)
862: do jj = 2,26
863: d_eq(16,jj) = d_eq(16,1)
864: enddo
866: d_eq(16,3) = d_eq(16,3) &
867: & -k_eq(10)*(pt**1.5)*(an_r(6)/const3) &
868: & *(0.5/sqrt(an_r(3)+1.0d-50))
870: d_eq(16,6) = d_eq(16,6) &
871: & -k_eq(10)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
872: d_eq(16,12) = d_eq(16,12) + pt/an_t
874: const_cube = an_t*an_t*an_t
875: const_four = const2*const2
877: d_eq(17,1) = an_r(14)*an_r(18)*an_r(18)*(pt**3)*(-3/const_four) &
878: & - k_eq(15) * an_r(17)*pt * (-1/const2)
879: do jj = 2,26
880: d_eq(17,jj) = d_eq(17,1)
881: enddo
882: d_eq(17,14) = d_eq(17,14) + an_r(18)*an_r(18)*(pt**3)/const_cube
883: d_eq(17,17) = d_eq(17,17) - k_eq(15)*pt/an_t
884: d_eq(17,18) = d_eq(17,18) + 2*an_r(18)*an_r(14) &
885: & *(pt**3)/const_cube
887: d_eq(18,1) = an_r(13)*an_r(13)*(pt**2)*(-2/const_cube) &
888: & - k_eq(16) * an_r(3)*an_r(18)*an_r(18) &
889: & * (pt*pt*pt) * (-3/const_four)
890: do jj = 2,26
891: d_eq(18,jj) = d_eq(18,1)
892: enddo
893: d_eq(18,3) = d_eq(18,3) &
894: & - k_eq(16) *an_r(18)* an_r(18)*pt*pt*pt /const_cube
895: d_eq(18,13) = d_eq(18,13) &
896: & + 2* an_r(13)*pt*pt /const2
897: d_eq(18,18) = d_eq(18,18) -k_eq(16)*an_r(3) &
898: & * 2*an_r(18)*pt*pt*pt/const_cube
900: !====for eq 19
902: d_eq(19,1) = an_r(3)*an_r(19)*(pt**2)*(-2/const_cube) &
903: & - k_eq(17)*an_r(13)*an_r(10)*pt*pt * (-2/const_cube)
904: do jj = 2,26
905: d_eq(19,jj) = d_eq(19,1)
906: enddo
907: d_eq(19,13) = d_eq(19,13) &
908: & - k_eq(17) *an_r(10)*pt*pt /const2
909: d_eq(19,10) = d_eq(19,10) &
910: & - k_eq(17) *an_r(13)*pt*pt /const2
911: d_eq(19,3) = d_eq(19,3) + an_r(19)*pt*pt/const2
912: d_eq(19,19) = d_eq(19,19) + an_r(3)*pt*pt/const2
913: !====for eq 20
915: d_eq(20,1) = an_r(21)*an_r(20)*(pt**2)*(-2/const_cube) &
916: & - k_eq(18) * an_r(19)*an_r(8)*pt*pt * (-2/const_cube)
917: do jj = 2,26
918: d_eq(20,jj) = d_eq(20,1)
919: enddo
920: d_eq(20,8) = d_eq(20,8) &
921: & - k_eq(18) *an_r(19)*pt*pt /const2
922: d_eq(20,19) = d_eq(20,19) &
923: & - k_eq(18) *an_r(8)*pt*pt /const2
924: d_eq(20,20) = d_eq(20,20) + an_r(21)*pt*pt/const2
925: d_eq(20,21) = d_eq(20,21) + an_r(20)*pt*pt/const2
927: !========
928: !====for eq 21
930: d_eq(21,1) = an_r(21)*an_r(23)*(pt**2)*(-2/const_cube) &
931: & - k_eq(19)*an_r(7)*an_r(8)*pt*pt * (-2/const_cube)
932: do jj = 2,26
933: d_eq(21,jj) = d_eq(21,1)
934: enddo
935: d_eq(21,7) = d_eq(21,7) &
936: & - k_eq(19) *an_r(8)*pt*pt /const2
937: d_eq(21,8) = d_eq(21,8) &
938: & - k_eq(19) *an_r(7)*pt*pt /const2
939: d_eq(21,21) = d_eq(21,21) + an_r(23)*pt*pt/const2
940: d_eq(21,23) = d_eq(21,23) + an_r(21)*pt*pt/const2
942: !========
943: ! for 22
944: d_eq(22,1) = an_r(5)*an_r(11)*(pt**2)*(-2/const_cube) &
945: & -k_eq(20)*an_r(21)*an_r(22)*pt*pt * (-2/const_cube)
946: do jj = 2,26
947: d_eq(22,jj) = d_eq(22,1)
948: enddo
949: d_eq(22,21) = d_eq(22,21) &
950: & - k_eq(20) *an_r(22)*pt*pt /const2
951: d_eq(22,22) = d_eq(22,22) &
952: & - k_eq(20) *an_r(21)*pt*pt /const2
953: d_eq(22,11) = d_eq(22,11) + an_r(5)*pt*pt/(const2)
954: d_eq(22,5) = d_eq(22,5) + an_r(11)*pt*pt/(const2)
956: !========
957: ! for 23
959: d_eq(23,1) = an_r(24)*(pt)*(-1/const2) &
960: & - k_eq(21)*an_r(21)*an_r(3)*pt*pt * (-2/const_cube)
961: do jj = 2,26
962: d_eq(23,jj) = d_eq(23,1)
963: enddo
964: d_eq(23,3) = d_eq(23,3) &
965: & - k_eq(21) *an_r(21)*pt*pt /const2
966: d_eq(23,21) = d_eq(23,21) &
967: & - k_eq(21) *an_r(3)*pt*pt /const2
968: d_eq(23,24) = d_eq(23,24) + pt/(an_t)
970: !========
971: ! for 24
972: d_eq(24,1) = an_r(3)*an_r(25)*(pt**2)*(-2/const_cube) &
973: & - k_eq(22)*an_r(24)*an_r(8)*pt*pt * (-2/const_cube)
974: do jj = 2,26
975: d_eq(24,jj) = d_eq(24,1)
976: enddo
977: d_eq(24,8) = d_eq(24,8) &
978: & - k_eq(22) *an_r(24)*pt*pt /const2
979: d_eq(24,24) = d_eq(24,24) &
980: & - k_eq(22) *an_r(8)*pt*pt /const2
981: d_eq(24,3) = d_eq(24,3) + an_r(25)*pt*pt/const2
982: d_eq(24,25) = d_eq(24,25) + an_r(3)*pt*pt/const2
984: !========
985: !for 25
987: d_eq(25,1) = an_r(26)*(pt)*(-1/const2) &
988: & - k_eq(23)*an_r(21)*an_r(10)*pt*pt * (-2/const_cube)
989: do jj = 2,26
990: d_eq(25,jj) = d_eq(25,1)
991: enddo
992: d_eq(25,10) = d_eq(25,10) &
993: & - k_eq(23) *an_r(21)*pt*pt /const2
994: d_eq(25,21) = d_eq(25,21) &
995: & - k_eq(23) *an_r(10)*pt*pt /const2
996: d_eq(25,26) = d_eq(25,26) + pt/(an_t)
998: !============
999: ! for 26
1000: d_eq(26,20) = -1
1001: d_eq(26,22) = -1
1002: d_eq(26,23) = -1
1003: d_eq(26,21) = 1
1004: d_eq(26,24) = 1
1005: d_eq(26,25) = 1
1006: d_eq(26,26) = 1
1008: do j = 1,26
1009: do i = 1,26
1010: write(44,*)i,j,d_eq(i,j)
1011: enddo
1012: enddo
1014: return
1015: end
1017: subroutine ShashiPostCheck(ls,X,Y,W,c_Y,c_W,dummy)
1018: #include <petsc/finclude/petscsnes.h>
1019: use petscsnes
1020: implicit none
1021: SNESLineSearch ls
1022: PetscErrorCode ierr
1023: Vec X,Y,W
1024: PetscObject dummy
1025: PetscBool c_Y,c_W
1026: PetscScalar,pointer :: xx(:)
1027: PetscInt i
1028: PetscCall(VecGetArrayF90(W,xx,ierr))
1029: do i=1,26
1030: if (xx(i) < 0.0) then
1031: xx(i) = 0.0
1032: c_W = PETSC_TRUE
1033: endif
1034: if (xx(i) > 3.0) then
1035: xx(i) = 3.0
1036: endif
1037: enddo
1038: PetscCall(VecRestoreArrayF90(W,xx,ierr))
1039: return
1040: end