Actual source code: shashi.F90
2: program main
3: #include <petsc/finclude/petsc.h>
4: use petsc
5: implicit none
7: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
8: ! Variable declarations
9: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
10: !
11: ! Variables:
12: ! snes - nonlinear solver
13: ! x, r - solution, residual vectors
14: ! J - Jacobian matrix
15: !
16: SNES snes
17: Vec x,r,lb,ub
18: Mat J
19: PetscErrorCode ierr
20: PetscInt i2
21: PetscMPIInt size
22: PetscScalar,pointer :: xx(:)
23: PetscScalar zero,big
24: SNESLineSearch ls
26: ! Note: Any user-defined Fortran routines (such as FormJacobian)
27: ! MUST be declared as external.
29: external FormFunction, FormJacobian
30: external ShashiPostCheck
32: !
33: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
34: ! Beginning of program
35: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
37: PetscCallA(PetscInitialize(ierr))
38: PetscCallMPIA(MPI_Comm_size(PETSC_COMM_WORLD,size,ierr))
39: if (size .ne. 1) then; SETERRA(PETSC_COMM_WORLD,1,'requires one process'); endif
41: big = 2.88
42: big = PETSC_INFINITY
43: zero = 0.0
44: i2 = 26
45: ! - - - - - - - - - -- - - - - - - - - - - - - - - - - - - - - - - - - -
46: ! Create nonlinear solver context
47: ! - - - - - - - - - -- - - - - - - - - - - - - - - - - - - - - - - - - -
49: PetscCallA(SNESCreate(PETSC_COMM_WORLD,snes,ierr))
51: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
52: ! Create matrix and vector data structures; set corresponding routines
53: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
55: ! Create vectors for solution and nonlinear function
57: PetscCallA(VecCreateSeq(PETSC_COMM_SELF,i2,x,ierr))
58: PetscCallA(VecDuplicate(x,r,ierr))
60: ! Create Jacobian matrix data structure
62: PetscCallA(MatCreateDense(PETSC_COMM_SELF,26,26,26,26,PETSC_NULL_SCALAR,J,ierr))
64: ! Set function evaluation routine and vector
66: PetscCallA(SNESSetFunction(snes,r,FormFunction,0,ierr))
68: ! Set Jacobian matrix data structure and Jacobian evaluation routine
70: PetscCallA(SNESSetJacobian(snes,J,J,FormJacobian,0,ierr))
72: PetscCallA(VecDuplicate(x,lb,ierr))
73: PetscCallA(VecDuplicate(x,ub,ierr))
74: PetscCallA(VecSet(lb,zero,ierr))
75: ! PetscCallA(VecGetArrayF90(lb,xx,ierr))
76: ! PetscCallA(ShashiLowerBound(xx))
77: ! PetscCallA(VecRestoreArrayF90(lb,xx,ierr))
78: PetscCallA(VecSet(ub,big,ierr))
79: ! PetscCallA(SNESVISetVariableBounds(snes,lb,ub,ierr))
81: PetscCallA(SNESGetLineSearch(snes,ls,ierr))
82: PetscCallA(SNESLineSearchSetPostCheck(ls,ShashiPostCheck,0,ierr))
83: PetscCallA(SNESSetType(snes,SNESVINEWTONRSLS,ierr))
85: PetscCallA(SNESSetFromOptions(snes,ierr))
87: ! set initial guess
89: PetscCallA(VecGetArrayF90(x,xx,ierr))
90: PetscCallA(ShashiInitialGuess(xx))
91: PetscCallA(VecRestoreArrayF90(x,xx,ierr))
93: PetscCallA(SNESSolve(snes,PETSC_NULL_VEC,x,ierr))
95: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
96: ! Free work space. All PETSc objects should be destroyed when they
97: ! are no longer needed.
98: ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
99: PetscCallA(VecDestroy(lb,ierr))
100: PetscCallA(VecDestroy(ub,ierr))
101: PetscCallA(VecDestroy(x,ierr))
102: PetscCallA(VecDestroy(r,ierr))
103: PetscCallA(MatDestroy(J,ierr))
104: PetscCallA(SNESDestroy(snes,ierr))
105: PetscCallA(PetscFinalize(ierr))
106: end
107: !
108: ! ------------------------------------------------------------------------
109: !
110: ! FormFunction - Evaluates nonlinear function, F(x).
111: !
112: ! Input Parameters:
113: ! snes - the SNES context
114: ! x - input vector
115: ! dummy - optional user-defined context (not used here)
116: !
117: ! Output Parameter:
118: ! f - function vector
119: !
120: subroutine FormFunction(snes,x,f,dummy,ierr)
121: #include <petsc/finclude/petscsnes.h>
122: use petscsnes
123: implicit none
124: SNES snes
125: Vec x,f
126: PetscErrorCode ierr
127: integer dummy(*)
129: ! Declarations for use with local arrays
131: PetscScalar,pointer ::lx_v(:),lf_v(:)
133: ! Get pointers to vector data.
134: ! - For default PETSc vectors, VecGetArray() returns a pointer to
135: ! the data array. Otherwise, the routine is implementation dependent.
136: ! - You MUST call VecRestoreArray() when you no longer need access to
137: ! the array.
138: ! - Note that the Fortran interface to VecGetArray() differs from the
139: ! C version. See the Fortran chapter of the users manual for details.
141: PetscCall(VecGetArrayReadF90(x,lx_v,ierr))
142: PetscCall(VecGetArrayF90(f,lf_v,ierr))
143: PetscCall(ShashiFormFunction(lx_v,lf_v))
144: PetscCall(VecRestoreArrayReadF90(x,lx_v,ierr))
145: PetscCall(VecRestoreArrayF90(f,lf_v,ierr))
147: return
148: end
150: ! ---------------------------------------------------------------------
151: !
152: ! FormJacobian - Evaluates Jacobian matrix.
153: !
154: ! Input Parameters:
155: ! snes - the SNES context
156: ! x - input vector
157: ! dummy - optional user-defined context (not used here)
158: !
159: ! Output Parameters:
160: ! A - Jacobian matrix
161: ! B - optionally different preconditioning matrix
162: ! flag - flag indicating matrix structure
163: !
164: subroutine FormJacobian(snes,X,jac,B,dummy,ierr)
165: #include <petsc/finclude/petscsnes.h>
166: use petscsnes
167: implicit none
168: SNES snes
169: Vec X
170: Mat jac,B
171: PetscErrorCode ierr
172: integer dummy(*)
174: ! Declarations for use with local arrays
175: PetscScalar,pointer ::lx_v(:),lf_v(:,:)
177: ! Get pointer to vector data
179: PetscCall(VecGetArrayReadF90(x,lx_v,ierr))
180: PetscCall(MatDenseGetArrayF90(B,lf_v,ierr))
181: PetscCall(ShashiFormJacobian(lx_v,lf_v))
182: PetscCall(MatDenseRestoreArrayF90(B,lf_v,ierr))
183: PetscCall(VecRestoreArrayReadF90(x,lx_v,ierr))
185: ! Assemble matrix
187: PetscCall(MatAssemblyBegin(jac,MAT_FINAL_ASSEMBLY,ierr))
188: PetscCall(MatAssemblyEnd(jac,MAT_FINAL_ASSEMBLY,ierr))
190: return
191: end
193: subroutine ShashiLowerBound(an_r)
194: ! implicit PetscScalar (a-h,o-z)
195: implicit none
196: PetscScalar an_r(26)
197: PetscInt i
199: do i=2,26
200: an_r(i) = 1000.0/6.023D+23
201: enddo
202: return
203: end
205: subroutine ShashiInitialGuess(an_r)
206: ! implicit PetscScalar (a-h,o-z)
207: implicit none
208: PetscScalar an_c_additive
209: PetscScalar an_h_additive
210: PetscScalar an_o_additive
211: PetscScalar atom_c_init
212: PetscScalar atom_h_init
213: PetscScalar atom_n_init
214: PetscScalar atom_o_init
215: PetscScalar h_init
216: PetscScalar p_init
217: PetscInt nfuel
218: PetscScalar temp,pt
219: PetscScalar an_r(26)
220: PetscInt an_h(1),an_c(1)
222: pt = 0.1
223: atom_c_init =6.7408177364816552D-022
224: atom_h_init = 2.0
225: atom_o_init = 1.0
226: atom_n_init = 3.76
227: nfuel = 1
228: an_c(1) = 1
229: an_h(1) = 4
230: an_c_additive = 2
231: an_h_additive = 6
232: an_o_additive = 1
233: h_init = 128799.7267952987
234: p_init = 0.1
235: temp = 1500
237: an_r( 1) = 1.66000D-24
238: an_r( 2) = 1.66030D-22
239: an_r( 3) = 5.00000D-01
240: an_r( 4) = 1.66030D-22
241: an_r( 5) = 1.66030D-22
242: an_r( 6) = 1.88000D+00
243: an_r( 7) = 1.66030D-22
244: an_r( 8) = 1.66030D-22
245: an_r( 9) = 1.66030D-22
246: an_r(10) = 1.66030D-22
247: an_r(11) = 1.66030D-22
248: an_r(12) = 1.66030D-22
249: an_r(13) = 1.66030D-22
250: an_r(14) = 1.00000D+00
251: an_r(15) = 1.66030D-22
252: an_r(16) = 1.66030D-22
253: an_r(17) = 1.66000D-24
254: an_r(18) = 1.66030D-24
255: an_r(19) = 1.66030D-24
256: an_r(20) = 1.66030D-24
257: an_r(21) = 1.66030D-24
258: an_r(22) = 1.66030D-24
259: an_r(23) = 1.66030D-24
260: an_r(24) = 1.66030D-24
261: an_r(25) = 1.66030D-24
262: an_r(26) = 1.66030D-24
264: an_r = 0
265: an_r( 3) = .5
266: an_r( 6) = 1.88000
267: an_r(14) = 1.
269: #if defined(solution)
270: an_r( 1) = 3.802208D-33
271: an_r( 2) = 1.298287D-29
272: an_r( 3) = 2.533067D-04
273: an_r( 4) = 6.865078D-22
274: an_r( 5) = 9.993125D-01
275: an_r( 6) = 1.879964D+00
276: an_r( 7) = 4.449489D-13
277: an_r( 8) = 3.428687D-07
278: an_r( 9) = 7.105138D-05
279: an_r(10) = 1.094368D-04
280: an_r(11) = 2.362305D-06
281: an_r(12) = 1.107145D-09
282: an_r(13) = 1.276162D-24
283: an_r(14) = 6.315538D-04
284: an_r(15) = 2.356540D-09
285: an_r(16) = 2.048248D-09
286: an_r(17) = 1.966187D-22
287: an_r(18) = 7.856497D-29
288: an_r(19) = 1.987840D-36
289: an_r(20) = 8.182441D-22
290: an_r(21) = 2.684880D-16
291: an_r(22) = 2.680473D-16
292: an_r(23) = 6.594967D-18
293: an_r(24) = 2.509714D-21
294: an_r(25) = 3.096459D-21
295: an_r(26) = 6.149551D-18
296: #endif
298: return
299: end
301: subroutine ShashiFormFunction(an_r,f_eq)
302: ! implicit PetscScalar (a-h,o-z)
303: implicit none
304: PetscScalar an_c_additive
305: PetscScalar an_h_additive
306: PetscScalar an_o_additive
307: PetscScalar atom_c_init
308: PetscScalar atom_h_init
309: PetscScalar atom_n_init
310: PetscScalar atom_o_init
311: PetscScalar h_init
312: PetscScalar p_init
313: PetscInt nfuel
314: PetscScalar temp,pt
315: PetscScalar an_r(26),k_eq(23),f_eq(26)
316: PetscScalar H_molar(26)
317: PetscInt an_h(1),an_c(1)
318: PetscScalar part_p(26),idiff
319: PetscInt i_cc,i_hh,i_h2o
320: PetscScalar an_t,sum_h
321: PetscScalar a_io2
322: PetscInt i,ip
323: pt = 0.1
324: atom_c_init =6.7408177364816552D-022
325: atom_h_init = 2.0
326: atom_o_init = 1.0
327: atom_n_init = 3.76
328: nfuel = 1
329: an_c(1) = 1
330: an_h(1) = 4
331: an_c_additive = 2
332: an_h_additive = 6
333: an_o_additive = 1
334: h_init = 128799.7267952987
335: p_init = 0.1
336: temp = 1500
338: k_eq( 1) = 1.75149D-05
339: k_eq( 2) = 4.01405D-06
340: k_eq( 3) = 6.04663D-14
341: k_eq( 4) = 2.73612D-01
342: k_eq( 5) = 3.25592D-03
343: k_eq( 6) = 5.33568D+05
344: k_eq( 7) = 2.07479D+05
345: k_eq( 8) = 1.11841D-02
346: k_eq( 9) = 1.72684D-03
347: k_eq(10) = 1.98588D-07
348: k_eq(11) = 7.23600D+27
349: k_eq(12) = 5.73926D+49
350: k_eq(13) = 1.00000D+00
351: k_eq(14) = 1.64493D+16
352: k_eq(15) = 2.73837D-29
353: k_eq(16) = 3.27419D+50
354: k_eq(17) = 1.72447D-23
355: k_eq(18) = 4.24657D-06
356: k_eq(19) = 1.16065D-14
357: k_eq(20) = 3.28020D+25
358: k_eq(21) = 1.06291D+00
359: k_eq(22) = 9.11507D+02
360: k_eq(23) = 6.02837D+03
362: H_molar( 1) = 3.26044D+03
363: H_molar( 2) = -8.00407D+04
364: H_molar( 3) = 4.05873D+04
365: H_molar( 4) = -3.31849D+05
366: H_molar( 5) = -1.93654D+05
367: H_molar( 6) = 3.84035D+04
368: H_molar( 7) = 4.97589D+05
369: H_molar( 8) = 2.74483D+05
370: H_molar( 9) = 1.30022D+05
371: H_molar(10) = 7.58429D+04
372: H_molar(11) = 2.42948D+05
373: H_molar(12) = 1.44588D+05
374: H_molar(13) = -7.16891D+04
375: H_molar(14) = 3.63075D+04
376: H_molar(15) = 9.23880D+04
377: H_molar(16) = 6.50477D+04
378: H_molar(17) = 3.04310D+05
379: H_molar(18) = 7.41707D+05
380: H_molar(19) = 6.32767D+05
381: H_molar(20) = 8.90624D+05
382: H_molar(21) = 2.49805D+04
383: H_molar(22) = 6.43473D+05
384: H_molar(23) = 1.02861D+06
385: H_molar(24) = -6.07503D+03
386: H_molar(25) = 1.27020D+05
387: H_molar(26) = -1.07011D+05
388: !=============
389: an_t = 0
390: sum_h = 0
392: do i = 1,26
393: an_t = an_t + an_r(i)
394: enddo
396: f_eq(1) = atom_h_init &
397: & - (an_h(1)*an_r(1) + an_h_additive*an_r(2) &
398: & + 2*an_r(5) + an_r(10) + an_r(11) + 2*an_r(14) &
399: & + an_r(16)+ 2*an_r(17) + an_r(19) &
400: & +an_r(20) + 3*an_r(22)+an_r(26))
402: f_eq(2) = atom_o_init &
403: & - (an_o_additive*an_r(2) + 2*an_r(3) &
404: & + 2*an_r(4) + an_r(5) &
405: & + an_r(8) + an_r(9) + an_r(10) + an_r(12) + an_r(13) &
406: & + 2*an_r(15) + 2*an_r(16)+ an_r(20) + an_r(22) &
407: & + an_r(23) + 2*an_r(24) + 1*an_r(25)+an_r(26))
409: f_eq(3) = an_r(2)-1.0d-150
411: f_eq(4) = atom_c_init &
412: & - (an_c(1)*an_r(1) + an_c_additive * an_r(2) &
413: & + an_r(4) + an_r(13)+ 2*an_r(17) + an_r(18) &
414: & + an_r(19) + an_r(20))
416: do ip = 1,26
417: part_p(ip) = (an_r(ip)/an_t) * pt
418: enddo
420: i_cc = an_c(1)
421: i_hh = an_h(1)
422: a_io2 = i_cc + i_hh/4.0
423: i_h2o = i_hh/2
424: idiff = (i_cc + i_h2o) - (a_io2 + 1)
426: f_eq(5) = k_eq(11)*an_r(1)*an_r(3)**a_io2 &
427: & - (an_r(4)**i_cc)*(an_r(5)**i_h2o)*((pt/an_t)**idiff)
428: ! write(6,*)f_eq(5),an_r(1), an_r(3), an_r(4),an_r(5),' II'
429: ! stop
430: f_eq(6) = atom_n_init &
431: & - (2*an_r(6) + an_r(7) + an_r(9) + 2*an_r(12) &
432: & + an_r(15) &
433: & + an_r(23))
435: f_eq( 7) = part_p(11) &
436: & - (k_eq( 1) * sqrt(part_p(14)+1d-23))
437: f_eq( 8) = part_p( 8) &
438: & - (k_eq( 2) * sqrt(part_p( 3)+1d-23))
440: f_eq( 9) = part_p( 7) &
441: & - (k_eq( 3) * sqrt(part_p( 6)+1d-23))
443: f_eq(10) = part_p(10) &
444: & - (k_eq( 4) * sqrt(part_p( 3)+1d-23)) &
445: & * sqrt(part_p(14))
447: f_eq(11) = part_p( 9) &
448: & - (k_eq( 5) * sqrt(part_p( 3)+1d-23)) &
449: & * sqrt(part_p( 6)+1d-23)
450: f_eq(12) = part_p( 5) &
451: & - (k_eq( 6) * sqrt(part_p( 3)+1d-23)) &
452: & * (part_p(14))
454: f_eq(13) = part_p( 4) &
455: & - (k_eq( 7) * sqrt(part_p(3)+1.0d-23)) &
456: & * (part_p(13))
458: f_eq(14) = part_p(15) &
459: & - (k_eq( 8) * sqrt(part_p(3)+1.0d-50)) &
460: & * (part_p( 9))
461: f_eq(15) = part_p(16) &
462: & - (k_eq( 9) * part_p( 3)) &
463: & * sqrt(part_p(14)+1d-23)
465: f_eq(16) = part_p(12) &
466: & - (k_eq(10) * sqrt(part_p( 3)+1d-23)) &
467: & * (part_p( 6))
469: f_eq(17) = part_p(14)*part_p(18)**2 &
470: & - (k_eq(15) * part_p(17))
472: f_eq(18) = (part_p(13)**2) &
473: & - (k_eq(16) * part_p(3)*part_p(18)**2)
474: print*,f_eq(18),part_p(3),part_p(18),part_p(13),k_eq(16)
476: f_eq(19) = part_p(19)*part_p(3) - k_eq(17)*part_p(13)*part_p(10)
478: f_eq(20) = part_p(21)*part_p(20) - k_eq(18)*part_p(19)*part_p(8)
480: f_eq(21) = part_p(21)*part_p(23) - k_eq(19)*part_p(7)*part_p(8)
482: f_eq(22) = part_p(5)*part_p(11) - k_eq(20)*part_p(21)*part_p(22)
484: f_eq(23) = part_p(24) - k_eq(21)*part_p(21)*part_p(3)
486: f_eq(24) = part_p(3)*part_p(25) - k_eq(22)*part_p(24)*part_p(8)
488: f_eq(25) = part_p(26) - k_eq(23)*part_p(21)*part_p(10)
490: f_eq(26) = -(an_r(20) + an_r(22) + an_r(23)) &
491: & +(an_r(21) + an_r(24) + an_r(25) + an_r(26))
493: do i = 1,26
494: write(44,*)i,f_eq(i)
495: enddo
497: return
498: end
500: subroutine ShashiFormJacobian(an_r,d_eq)
501: ! implicit PetscScalar (a-h,o-z)
502: implicit none
503: PetscScalar an_c_additive
504: PetscScalar an_h_additive
505: PetscScalar an_o_additive
506: PetscScalar atom_c_init
507: PetscScalar atom_h_init
508: PetscScalar atom_n_init
509: PetscScalar atom_o_init
510: PetscScalar h_init
511: PetscScalar p_init
512: PetscInt nfuel
513: PetscScalar temp,pt
514: PetscScalar an_t,ai_o2
515: PetscScalar an_tot1_d,an_tot1
516: PetscScalar an_tot2_d,an_tot2
517: PetscScalar const5,const3,const2
518: PetscScalar const_cube
519: PetscScalar const_five
520: PetscScalar const_four
521: PetscScalar const_six
522: PetscInt jj,jb,ii3,id,ib,i
523: PetscScalar pt2,pt1
524: PetscScalar an_r(26),k_eq(23)
525: PetscScalar d_eq(26,26),H_molar(26)
526: PetscInt an_h(1),an_c(1)
527: PetscScalar ai_pwr1,idiff
528: PetscInt i_cc,i_hh
529: PetscInt i_h2o,i_pwr2,i_co2_h2o
530: PetscScalar pt_cube,pt_five
531: PetscScalar pt_four
532: PetscScalar pt_val1,pt_val2
533: PetscInt j
535: pt = 0.1
536: atom_c_init =6.7408177364816552D-022
537: atom_h_init = 2.0
538: atom_o_init = 1.0
539: atom_n_init = 3.76
540: nfuel = 1
541: an_c(1) = 1
542: an_h(1) = 4
543: an_c_additive = 2
544: an_h_additive = 6
545: an_o_additive = 1
546: h_init = 128799.7267952987
547: p_init = 0.1
548: temp = 1500
550: k_eq( 1) = 1.75149D-05
551: k_eq( 2) = 4.01405D-06
552: k_eq( 3) = 6.04663D-14
553: k_eq( 4) = 2.73612D-01
554: k_eq( 5) = 3.25592D-03
555: k_eq( 6) = 5.33568D+05
556: k_eq( 7) = 2.07479D+05
557: k_eq( 8) = 1.11841D-02
558: k_eq( 9) = 1.72684D-03
559: k_eq(10) = 1.98588D-07
560: k_eq(11) = 7.23600D+27
561: k_eq(12) = 5.73926D+49
562: k_eq(13) = 1.00000D+00
563: k_eq(14) = 1.64493D+16
564: k_eq(15) = 2.73837D-29
565: k_eq(16) = 3.27419D+50
566: k_eq(17) = 1.72447D-23
567: k_eq(18) = 4.24657D-06
568: k_eq(19) = 1.16065D-14
569: k_eq(20) = 3.28020D+25
570: k_eq(21) = 1.06291D+00
571: k_eq(22) = 9.11507D+02
572: k_eq(23) = 6.02837D+03
574: H_molar( 1) = 3.26044D+03
575: H_molar( 2) = -8.00407D+04
576: H_molar( 3) = 4.05873D+04
577: H_molar( 4) = -3.31849D+05
578: H_molar( 5) = -1.93654D+05
579: H_molar( 6) = 3.84035D+04
580: H_molar( 7) = 4.97589D+05
581: H_molar( 8) = 2.74483D+05
582: H_molar( 9) = 1.30022D+05
583: H_molar(10) = 7.58429D+04
584: H_molar(11) = 2.42948D+05
585: H_molar(12) = 1.44588D+05
586: H_molar(13) = -7.16891D+04
587: H_molar(14) = 3.63075D+04
588: H_molar(15) = 9.23880D+04
589: H_molar(16) = 6.50477D+04
590: H_molar(17) = 3.04310D+05
591: H_molar(18) = 7.41707D+05
592: H_molar(19) = 6.32767D+05
593: H_molar(20) = 8.90624D+05
594: H_molar(21) = 2.49805D+04
595: H_molar(22) = 6.43473D+05
596: H_molar(23) = 1.02861D+06
597: H_molar(24) = -6.07503D+03
598: H_molar(25) = 1.27020D+05
599: H_molar(26) = -1.07011D+05
601: !
602: !=======
603: do jb = 1,26
604: do ib = 1,26
605: d_eq(ib,jb) = 0.0d0
606: end do
607: end do
609: an_t = 0.0
610: do id = 1,26
611: an_t = an_t + an_r(id)
612: enddo
614: !====
615: !====
616: d_eq(1,1) = -an_h(1)
617: d_eq(1,2) = -an_h_additive
618: d_eq(1,5) = -2
619: d_eq(1,10) = -1
620: d_eq(1,11) = -1
621: d_eq(1,14) = -2
622: d_eq(1,16) = -1
623: d_eq(1,17) = -2
624: d_eq(1,19) = -1
625: d_eq(1,20) = -1
626: d_eq(1,22) = -3
627: d_eq(1,26) = -1
629: d_eq(2,2) = -1*an_o_additive
630: d_eq(2,3) = -2
631: d_eq(2,4) = -2
632: d_eq(2,5) = -1
633: d_eq(2,8) = -1
634: d_eq(2,9) = -1
635: d_eq(2,10) = -1
636: d_eq(2,12) = -1
637: d_eq(2,13) = -1
638: d_eq(2,15) = -2
639: d_eq(2,16) = -2
640: d_eq(2,20) = -1
641: d_eq(2,22) = -1
642: d_eq(2,23) = -1
643: d_eq(2,24) = -2
644: d_eq(2,25) = -1
645: d_eq(2,26) = -1
647: d_eq(6,6) = -2
648: d_eq(6,7) = -1
649: d_eq(6,9) = -1
650: d_eq(6,12) = -2
651: d_eq(6,15) = -1
652: d_eq(6,23) = -1
654: d_eq(4,1) = -an_c(1)
655: d_eq(4,2) = -an_c_additive
656: d_eq(4,4) = -1
657: d_eq(4,13) = -1
658: d_eq(4,17) = -2
659: d_eq(4,18) = -1
660: d_eq(4,19) = -1
661: d_eq(4,20) = -1
663: !----------
664: const2 = an_t*an_t
665: const3 = (an_t)*sqrt(an_t)
666: const5 = an_t*const3
668: const_cube = an_t*an_t*an_t
669: const_four = const2*const2
670: const_five = const2*const_cube
671: const_six = const_cube*const_cube
672: pt_cube = pt*pt*pt
673: pt_four = pt_cube*pt
674: pt_five = pt_cube*pt*pt
676: i_cc = an_c(1)
677: i_hh = an_h(1)
678: ai_o2 = i_cc + float(i_hh)/4.0
679: i_co2_h2o = i_cc + i_hh/2
680: i_h2o = i_hh/2
681: ai_pwr1 = 1 + i_cc + float(i_hh)/4.0
682: i_pwr2 = i_cc + i_hh/2
683: idiff = (i_cc + i_h2o) - (ai_o2 + 1)
685: pt1 = pt**(ai_pwr1)
686: an_tot1 = an_t**(ai_pwr1)
687: pt_val1 = (pt/an_t)**(ai_pwr1)
688: an_tot1_d = an_tot1*an_t
690: pt2 = pt**(i_pwr2)
691: an_tot2 = an_t**(i_pwr2)
692: pt_val2 = (pt/an_t)**(i_pwr2)
693: an_tot2_d = an_tot2*an_t
695: d_eq(5,1) = &
696: & -(an_r(4)**i_cc)*(an_r(5)**i_h2o) &
697: & *((pt/an_t)**idiff) *(-idiff/an_t)
699: do jj = 2,26
700: d_eq(5,jj) = d_eq(5,1)
701: enddo
703: d_eq(5,1) = d_eq(5,1) + k_eq(11)* (an_r(3) **ai_o2)
705: d_eq(5,3) = d_eq(5,3) + k_eq(11)* (ai_o2*an_r(3)**(ai_o2-1)) &
706: & * an_r(1)
708: d_eq(5,4) = d_eq(5,4) - (i_cc*an_r(4)**(i_cc-1))* &
709: & (an_r(5)**i_h2o)* ((pt/an_t)**idiff)
710: d_eq(5,5) = d_eq(5,5) &
711: & - (i_h2o*(an_r(5)**(i_h2o-1))) &
712: & * (an_r(4)**i_cc)* ((pt/an_t)**idiff)
714: d_eq(3,1) = -(an_r(4)**2)*(an_r(5)**3)*(pt/an_t)*(-1.0/an_t)
715: do jj = 2,26
716: d_eq(3,jj) = d_eq(3,1)
717: enddo
719: d_eq(3,2) = d_eq(3,2) + k_eq(12)* (an_r(3)**3)
721: d_eq(3,3) = d_eq(3,3) + k_eq(12)* (3*an_r(3)**2)*an_r(2)
723: d_eq(3,4) = d_eq(3,4) - 2*an_r(4)*(an_r(5)**3)*(pt/an_t)
725: d_eq(3,5) = d_eq(3,5) - 3*(an_r(5)**2)*(an_r(4)**2)*(pt/an_t)
726: ! & *(pt_five/const_five)
728: do ii3 = 1,26
729: d_eq(3,ii3) = 0.0d0
730: enddo
731: d_eq(3,2) = 1.0d0
733: d_eq(7,1) = pt*an_r(11)*(-1.0)/const2 &
734: & -k_eq(1)*sqrt(pt)*sqrt(an_r(14)+1d-50)*(-0.5/const3)
736: do jj = 2,26
737: d_eq(7,jj) = d_eq(7,1)
738: enddo
740: d_eq(7,11) = d_eq(7,11) + pt/an_t
741: d_eq(7,14) = d_eq(7,14) &
742: & - k_eq(1)*sqrt(pt)*(0.5/(sqrt((an_r(14)+1d-50)*an_t)))
744: d_eq(8,1) = pt*an_r(8)*(-1.0)/const2 &
745: & -k_eq(2)*sqrt(pt)*sqrt(an_r(3)+1.0d-50)*(-0.5/const3)
747: do jj = 2,26
748: d_eq(8,jj) = d_eq(8,1)
749: enddo
751: d_eq(8,3) = d_eq(8,3) &
752: & -k_eq(2)*sqrt(pt)*(0.5/(sqrt((an_r(3)+1.0d-50)*an_t)))
753: d_eq(8,8) = d_eq(8,8) + pt/an_t
755: d_eq(9,1) = pt*an_r(7)*(-1.0)/const2 &
756: & -k_eq(3)*sqrt(pt)*sqrt(an_r(6))*(-0.5/const3)
758: do jj = 2,26
759: d_eq(9,jj) = d_eq(9,1)
760: enddo
762: d_eq(9,7) = d_eq(9,7) + pt/an_t
763: d_eq(9,6) = d_eq(9,6) &
764: & -k_eq(3)*sqrt(pt)*(0.5/(sqrt(an_r(6)*an_t)))
766: d_eq(10,1) = pt*an_r(10)*(-1.0)/const2 &
767: & -k_eq(4)*(pt)*sqrt((an_r(3)+1.0d-50) &
768: & *an_r(14))*(-1.0/const2)
769: do jj = 2,26
770: d_eq(10,jj) = d_eq(10,1)
771: enddo
773: d_eq(10,3) = d_eq(10,3) &
774: & -k_eq(4)*(pt)*sqrt(an_r(14)) &
775: & *(0.5/(sqrt(an_r(3)+1.0d-50)*an_t))
776: d_eq(10,10) = d_eq(10,10) + pt/an_t
777: d_eq(10,14) = d_eq(10,14) &
778: & -k_eq(4)*(pt)*sqrt(an_r(3)+1.0d-50) &
779: & *(0.5/(sqrt(an_r(14)+1.0d-50)*an_t))
781: d_eq(11,1) = pt*an_r(9)*(-1.0)/const2 &
782: & -k_eq(5)*(pt)*sqrt((an_r(3)+1.0d-50)*an_r(6)) &
783: & *(-1.0/const2)
785: do jj = 2,26
786: d_eq(11,jj) = d_eq(11,1)
787: enddo
789: d_eq(11,3) = d_eq(11,3) &
790: & -k_eq(5)*(pt)*sqrt(an_r(6))*(0.5/ &
791: & (sqrt(an_r(3)+1.0d-50)*an_t))
792: d_eq(11,6) = d_eq(11,6) &
793: & -k_eq(5)*(pt)*sqrt(an_r(3)+1.0d-50) &
794: & *(0.5/(sqrt(an_r(6))*an_t))
795: d_eq(11,9) = d_eq(11,9) + pt/an_t
797: d_eq(12,1) = pt*an_r(5)*(-1.0)/const2 &
798: & -k_eq(6)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
799: & *(an_r(14))*(-1.5/const5)
801: do jj = 2,26
802: d_eq(12,jj) = d_eq(12,1)
803: enddo
805: d_eq(12,3) = d_eq(12,3) &
806: & -k_eq(6)*(pt**1.5)*((an_r(14)+1.0d-50)/const3) &
807: & *(0.5/sqrt(an_r(3)+1.0d-50))
809: d_eq(12,5) = d_eq(12,5) + pt/an_t
810: d_eq(12,14) = d_eq(12,14) &
811: & -k_eq(6)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
813: d_eq(13,1) = pt*an_r(4)*(-1.0)/const2 &
814: & -k_eq(7)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
815: & *(an_r(13))*(-1.5/const5)
817: do jj = 2,26
818: d_eq(13,jj) = d_eq(13,1)
819: enddo
821: d_eq(13,3) = d_eq(13,3) &
822: & -k_eq(7)*(pt**1.5)*(an_r(13)/const3) &
823: & *(0.5/sqrt(an_r(3)+1.0d-50))
825: d_eq(13,4) = d_eq(13,4) + pt/an_t
826: d_eq(13,13) = d_eq(13,13) &
827: & -k_eq(7)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
829: d_eq(14,1) = pt*an_r(15)*(-1.0)/const2 &
830: & -k_eq(8)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
831: & *(an_r(9))*(-1.5/const5)
833: do jj = 2,26
834: d_eq(14,jj) = d_eq(14,1)
835: enddo
837: d_eq(14,3) = d_eq(14,3) &
838: & -k_eq(8)*(pt**1.5)*(an_r(9)/const3) &
839: & *(0.5/sqrt(an_r(3)+1.0d-50))
840: d_eq(14,9) = d_eq(14,9) &
841: & -k_eq(8)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
842: d_eq(14,15) = d_eq(14,15)+ pt/an_t
844: d_eq(15,1) = pt*an_r(16)*(-1.0)/const2 &
845: & -k_eq(9)*(pt**1.5)*sqrt(an_r(14)+1.0d-50) &
846: & *(an_r(3))*(-1.5/const5)
848: do jj = 2,26
849: d_eq(15,jj) = d_eq(15,1)
850: enddo
852: d_eq(15,3) = d_eq(15,3) &
853: & -k_eq(9)*(pt**1.5)*(sqrt(an_r(14)+1.0d-50)/const3)
854: d_eq(15,14) = d_eq(15,14) &
855: & -k_eq(9)*(pt**1.5)*(an_r(3)/const3) &
856: & *(0.5/sqrt(an_r(14)+1.0d-50))
857: d_eq(15,16) = d_eq(15,16) + pt/an_t
859: d_eq(16,1) = pt*an_r(12)*(-1.0)/const2 &
860: & -k_eq(10)*(pt**1.5)*sqrt(an_r(3)+1.0d-50) &
861: & *(an_r(6))*(-1.5/const5)
863: do jj = 2,26
864: d_eq(16,jj) = d_eq(16,1)
865: enddo
867: d_eq(16,3) = d_eq(16,3) &
868: & -k_eq(10)*(pt**1.5)*(an_r(6)/const3) &
869: & *(0.5/sqrt(an_r(3)+1.0d-50))
871: d_eq(16,6) = d_eq(16,6) &
872: & -k_eq(10)*(pt**1.5)*(sqrt(an_r(3)+1.0d-50)/const3)
873: d_eq(16,12) = d_eq(16,12) + pt/an_t
875: const_cube = an_t*an_t*an_t
876: const_four = const2*const2
878: d_eq(17,1) = an_r(14)*an_r(18)*an_r(18)*(pt**3)*(-3/const_four) &
879: & - k_eq(15) * an_r(17)*pt * (-1/const2)
880: do jj = 2,26
881: d_eq(17,jj) = d_eq(17,1)
882: enddo
883: d_eq(17,14) = d_eq(17,14) + an_r(18)*an_r(18)*(pt**3)/const_cube
884: d_eq(17,17) = d_eq(17,17) - k_eq(15)*pt/an_t
885: d_eq(17,18) = d_eq(17,18) + 2*an_r(18)*an_r(14) &
886: & *(pt**3)/const_cube
888: d_eq(18,1) = an_r(13)*an_r(13)*(pt**2)*(-2/const_cube) &
889: & - k_eq(16) * an_r(3)*an_r(18)*an_r(18) &
890: & * (pt*pt*pt) * (-3/const_four)
891: do jj = 2,26
892: d_eq(18,jj) = d_eq(18,1)
893: enddo
894: d_eq(18,3) = d_eq(18,3) &
895: & - k_eq(16) *an_r(18)* an_r(18)*pt*pt*pt /const_cube
896: d_eq(18,13) = d_eq(18,13) &
897: & + 2* an_r(13)*pt*pt /const2
898: d_eq(18,18) = d_eq(18,18) -k_eq(16)*an_r(3) &
899: & * 2*an_r(18)*pt*pt*pt/const_cube
901: !====for eq 19
903: d_eq(19,1) = an_r(3)*an_r(19)*(pt**2)*(-2/const_cube) &
904: & - k_eq(17)*an_r(13)*an_r(10)*pt*pt * (-2/const_cube)
905: do jj = 2,26
906: d_eq(19,jj) = d_eq(19,1)
907: enddo
908: d_eq(19,13) = d_eq(19,13) &
909: & - k_eq(17) *an_r(10)*pt*pt /const2
910: d_eq(19,10) = d_eq(19,10) &
911: & - k_eq(17) *an_r(13)*pt*pt /const2
912: d_eq(19,3) = d_eq(19,3) + an_r(19)*pt*pt/const2
913: d_eq(19,19) = d_eq(19,19) + an_r(3)*pt*pt/const2
914: !====for eq 20
916: d_eq(20,1) = an_r(21)*an_r(20)*(pt**2)*(-2/const_cube) &
917: & - k_eq(18) * an_r(19)*an_r(8)*pt*pt * (-2/const_cube)
918: do jj = 2,26
919: d_eq(20,jj) = d_eq(20,1)
920: enddo
921: d_eq(20,8) = d_eq(20,8) &
922: & - k_eq(18) *an_r(19)*pt*pt /const2
923: d_eq(20,19) = d_eq(20,19) &
924: & - k_eq(18) *an_r(8)*pt*pt /const2
925: d_eq(20,20) = d_eq(20,20) + an_r(21)*pt*pt/const2
926: d_eq(20,21) = d_eq(20,21) + an_r(20)*pt*pt/const2
928: !========
929: !====for eq 21
931: d_eq(21,1) = an_r(21)*an_r(23)*(pt**2)*(-2/const_cube) &
932: & - k_eq(19)*an_r(7)*an_r(8)*pt*pt * (-2/const_cube)
933: do jj = 2,26
934: d_eq(21,jj) = d_eq(21,1)
935: enddo
936: d_eq(21,7) = d_eq(21,7) &
937: & - k_eq(19) *an_r(8)*pt*pt /const2
938: d_eq(21,8) = d_eq(21,8) &
939: & - k_eq(19) *an_r(7)*pt*pt /const2
940: d_eq(21,21) = d_eq(21,21) + an_r(23)*pt*pt/const2
941: d_eq(21,23) = d_eq(21,23) + an_r(21)*pt*pt/const2
943: !========
944: ! for 22
945: d_eq(22,1) = an_r(5)*an_r(11)*(pt**2)*(-2/const_cube) &
946: & -k_eq(20)*an_r(21)*an_r(22)*pt*pt * (-2/const_cube)
947: do jj = 2,26
948: d_eq(22,jj) = d_eq(22,1)
949: enddo
950: d_eq(22,21) = d_eq(22,21) &
951: & - k_eq(20) *an_r(22)*pt*pt /const2
952: d_eq(22,22) = d_eq(22,22) &
953: & - k_eq(20) *an_r(21)*pt*pt /const2
954: d_eq(22,11) = d_eq(22,11) + an_r(5)*pt*pt/(const2)
955: d_eq(22,5) = d_eq(22,5) + an_r(11)*pt*pt/(const2)
957: !========
958: ! for 23
960: d_eq(23,1) = an_r(24)*(pt)*(-1/const2) &
961: & - k_eq(21)*an_r(21)*an_r(3)*pt*pt * (-2/const_cube)
962: do jj = 2,26
963: d_eq(23,jj) = d_eq(23,1)
964: enddo
965: d_eq(23,3) = d_eq(23,3) &
966: & - k_eq(21) *an_r(21)*pt*pt /const2
967: d_eq(23,21) = d_eq(23,21) &
968: & - k_eq(21) *an_r(3)*pt*pt /const2
969: d_eq(23,24) = d_eq(23,24) + pt/(an_t)
971: !========
972: ! for 24
973: d_eq(24,1) = an_r(3)*an_r(25)*(pt**2)*(-2/const_cube) &
974: & - k_eq(22)*an_r(24)*an_r(8)*pt*pt * (-2/const_cube)
975: do jj = 2,26
976: d_eq(24,jj) = d_eq(24,1)
977: enddo
978: d_eq(24,8) = d_eq(24,8) &
979: & - k_eq(22) *an_r(24)*pt*pt /const2
980: d_eq(24,24) = d_eq(24,24) &
981: & - k_eq(22) *an_r(8)*pt*pt /const2
982: d_eq(24,3) = d_eq(24,3) + an_r(25)*pt*pt/const2
983: d_eq(24,25) = d_eq(24,25) + an_r(3)*pt*pt/const2
985: !========
986: !for 25
988: d_eq(25,1) = an_r(26)*(pt)*(-1/const2) &
989: & - k_eq(23)*an_r(21)*an_r(10)*pt*pt * (-2/const_cube)
990: do jj = 2,26
991: d_eq(25,jj) = d_eq(25,1)
992: enddo
993: d_eq(25,10) = d_eq(25,10) &
994: & - k_eq(23) *an_r(21)*pt*pt /const2
995: d_eq(25,21) = d_eq(25,21) &
996: & - k_eq(23) *an_r(10)*pt*pt /const2
997: d_eq(25,26) = d_eq(25,26) + pt/(an_t)
999: !============
1000: ! for 26
1001: d_eq(26,20) = -1
1002: d_eq(26,22) = -1
1003: d_eq(26,23) = -1
1004: d_eq(26,21) = 1
1005: d_eq(26,24) = 1
1006: d_eq(26,25) = 1
1007: d_eq(26,26) = 1
1009: do j = 1,26
1010: do i = 1,26
1011: write(44,*)i,j,d_eq(i,j)
1012: enddo
1013: enddo
1015: return
1016: end
1018: subroutine ShashiPostCheck(ls,X,Y,W,c_Y,c_W,dummy)
1019: #include <petsc/finclude/petscsnes.h>
1020: use petscsnes
1021: implicit none
1022: SNESLineSearch ls
1023: PetscErrorCode ierr
1024: Vec X,Y,W
1025: PetscObject dummy
1026: PetscBool c_Y,c_W
1027: PetscScalar,pointer :: xx(:)
1028: PetscInt i
1029: PetscCall(VecGetArrayF90(W,xx,ierr))
1030: do i=1,26
1031: if (xx(i) < 0.0) then
1032: xx(i) = 0.0
1033: c_W = PETSC_TRUE
1034: endif
1035: if (xx(i) > 3.0) then
1036: xx(i) = 3.0
1037: endif
1038: enddo
1039: PetscCall(VecRestoreArrayF90(W,xx,ierr))
1040: return
1041: end