1 | SUBROUTINE INTEGRATE( NSENSIT, Y, TIN, TOUT ) |
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2 | |
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3 | INCLUDE 'KPP_ROOT_params.h' |
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4 | INCLUDE 'KPP_ROOT_global.h' |
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5 | |
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6 | INTEGER NSENSIT |
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7 | C TIN - Start Time |
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8 | KPP_REAL TIN |
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9 | C TOUT - End Time |
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10 | KPP_REAL TOUT |
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11 | C TOUT - End Time |
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12 | KPP_REAL Y( NVAR*(NSENSIT+1) ) |
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13 | C --- Note: Y contains: (1:NVAR) concentrations, followed by |
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14 | C --- (1:NVAR) sensitivities w.r.t. first parameter, followed by |
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15 | C --- etc., followed by |
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16 | C --- (1:NVAR) sensitivities w.r.t. NSENSIT's parameter |
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17 | |
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18 | INTEGER INFO(5) |
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19 | |
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20 | EXTERNAL FUNC_CHEM, JAC_CHEM, HESS_CHEM |
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21 | |
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22 | INFO(1) = Autonomous |
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23 | |
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24 | CALL ROS1_DDM(NVAR,NSENSIT,TIN,TOUT,STEPMIN,Y, |
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25 | + Info,FUNC_CHEM,JAC_CHEM,HESS_CHEM) |
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26 | |
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27 | |
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28 | RETURN |
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29 | END |
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30 | |
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31 | |
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32 | |
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33 | |
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34 | SUBROUTINE ROS1_DDM(N,NSENSIT,T,Tnext,Hstart, |
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35 | + y,Info,FUNC_CHEM,JAC_CHEM,HESS_CHEM) |
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36 | IMPLICIT NONE |
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37 | INCLUDE 'KPP_ROOT_params.h' |
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38 | INCLUDE 'KPP_ROOT_sparse.h' |
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39 | INCLUDE 'KPP_ROOT_global.h' |
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40 | C |
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41 | C Linearly Implicit Euler with direct-decoupled calculation of sensitivities |
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42 | C A method of theoretical interest but of no practical value |
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43 | C |
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44 | C The global variable DDMTYPE distinguishes between: |
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45 | C DDMTYPE = 0 : sensitivities w.r.t. initial values |
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46 | C DDMTYPE = 1 : sensitivities w.r.t. parameters |
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47 | C |
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48 | C INPUT ARGUMENTS: |
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49 | C y = Vector of: (1:NVAR) concentrations, followed by |
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50 | C (1:NVAR) sensitivities w.r.t. first parameter, followed by |
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51 | C etc., followed by |
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52 | C (1:NVAR) sensitivities w.r.t. NSENSIT's parameter |
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53 | C (y contains initial values at input, final values at output) |
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54 | C [T, Tnext] = the integration interval |
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55 | C Hmin, Hmax = lower and upper bounds for the selected step-size. |
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56 | C Note that for Step = Hmin the current computed |
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57 | C solution is unconditionally accepted by the error |
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58 | C control mechanism. |
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59 | C AbsTol, RelTol = (NVAR) dimensional vectors of |
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60 | C componentwise absolute and relative tolerances. |
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61 | C FUNC_CHEM = name of routine of derivatives. KPP syntax. |
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62 | C See the header below. |
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63 | C JAC_CHEM = name of routine that computes the Jacobian, in |
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64 | C sparse format. KPP syntax. See the header below. |
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65 | C Info(1) = 1 for Autonomous system |
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66 | C = 0 for nonAutonomous system |
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67 | C |
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68 | C OUTPUT ARGUMENTS: |
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69 | C y = the values of concentrations at Tend. |
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70 | C T = equals TENDon output. |
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71 | C Info(2) = # of FUNC_CHEM CALLs. |
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72 | C Info(3) = # of JAC_CHEM CALLs. |
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73 | C Info(4) = # of accepted steps. |
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74 | C Info(5) = # of rejected steps. |
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75 | C Hstart = The last accepted stepsize |
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76 | C |
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77 | C Adrian Sandu, December 2001 |
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78 | C |
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79 | INTEGER NSENSIT |
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80 | KPP_REAL Fv(NVAR*(NSENSIT+1)), Hv(NVAR) |
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81 | KPP_REAL DFDP(NVAR*NSENSIT) |
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82 | KPP_REAL JAC(LU_NONZERO), AJAC(LU_NONZERO) |
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83 | KPP_REAL HESS(NHESS) |
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84 | KPP_REAL DJDP(NVAR*NSENSIT) |
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85 | KPP_REAL H, Hstart |
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86 | KPP_REAL y(NVAR*(NSENSIT+1)) |
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87 | KPP_REAL T, Tnext, Tplus |
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88 | KPP_REAL elo,ghinv,uround |
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89 | |
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90 | INTEGER n,nfcn,njac,Naccept,Nreject,i,j,ier |
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91 | INTEGER Info(5) |
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92 | LOGICAL IsReject, Autonomous |
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93 | EXTERNAL FUNC_CHEM, JAC_CHEM, HESS_CHEM |
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94 | |
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95 | |
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96 | H = Hstart |
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97 | Tplus = T |
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98 | Nfcn = 0 |
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99 | Njac = 0 |
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100 | |
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101 | C === Starting the time loop === |
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102 | 10 CONTINUE |
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103 | |
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104 | Tplus = T + H |
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105 | IF ( Tplus .gt. Tnext ) THEN |
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106 | H = Tnext - T |
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107 | Tplus = Tnext |
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108 | END IF |
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109 | |
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110 | C Initial Function and Jacobian values |
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111 | CALL FUNC_CHEM(NVAR, T, y, Fv) |
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112 | Nfcn = Nfcn+1 |
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113 | CALL JAC_CHEM(NVAR, T, y, JAC) |
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114 | Njac = Njac+1 |
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115 | CALL HESS_CHEM( NVAR, T, y, HESS ) |
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116 | IF (DDMTYPE .EQ. 1) THEN |
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117 | CALL DFUNDPAR(NVAR, NSENSIT, T, y, DFDP) |
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118 | END IF |
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119 | |
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120 | C Form the Prediction matrix and compute its LU factorization |
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121 | DO 40 j=1,LU_NONZERO |
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122 | AJAC(j) = -JAC(j) |
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123 | 40 CONTINUE |
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124 | DO 50 j=1,NVAR |
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125 | AJAC(LU_DIAG(j)) = AJAC(LU_DIAG(j)) + 1.0d0/H |
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126 | 50 CONTINUE |
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127 | CALL KppDecomp (AJAC, ier) |
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128 | C |
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129 | IF (ier.ne.0) THEN |
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130 | PRINT *,'ROS1: Singular factorization at T=',T,'; H=',H |
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131 | STOP |
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132 | END IF |
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133 | |
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134 | C ------------ STAGE 1------------------------- |
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135 | CALL KppSolve (AJAC, Fv) |
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136 | C --- If derivative w.r.t. parameters |
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137 | IF (DDMTYPE .EQ. 1) THEN |
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138 | CALL DJACDPAR(NVAR, NSENSIT, T, y, Fv(1), DJDP) |
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139 | END IF |
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140 | C --- End of derivative w.r.t. parameters |
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141 | |
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142 | DO 100 i=1,NSENSIT |
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143 | CALL Jac_SP_Vec (JAC, y(i*NVAR+1), Fv(i*NVAR+1)) |
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144 | CALL Hess_Vec ( HESS, y(i*NVAR+1), Fv(1), Hv ) |
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145 | IF (DDMTYPE .EQ. 0) THEN |
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146 | DO 80 j=1,NVAR |
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147 | Fv(i*NVAR+j) = Fv(i*NVAR+j) + Hv(j) |
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148 | 80 CONTINUE |
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149 | ELSE |
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150 | DO 90 j=1,NVAR |
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151 | Fv(i*NVAR+j) = Fv(i*NVAR+j) + Hv(j) |
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152 | & + DFDP(i*NVAR+j)+ DJDP((i-1)*NVAR+j) |
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153 | 90 CONTINUE |
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154 | END IF |
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155 | CALL KppSolve (AJAC, Fv(i*NVAR+1)) |
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156 | 100 CONTINUE |
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157 | |
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158 | C ---- The Solution --- |
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159 | DO 160 j = 1,NVAR*(NSENSIT+1) |
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160 | y(j) = y(j) + Fv(j) |
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161 | 160 CONTINUE |
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162 | T = T + H |
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163 | |
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164 | C ======= End of the time loop =============================== |
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165 | IF ( T .lt. Tnext ) THEN |
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166 | GO TO 10 |
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167 | END IF |
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168 | |
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169 | C ======= Output Information ================================= |
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170 | Info(2) = Nfcn |
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171 | Info(3) = Njac |
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172 | Info(4) = Naccept |
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173 | Info(5) = Nreject |
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174 | Hstart = H |
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175 | |
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176 | RETURN |
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177 | END |
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178 | |
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179 | |
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180 | |
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181 | SUBROUTINE FUNC_CHEM(N, T, Y, P) |
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182 | INCLUDE 'KPP_ROOT_params.h' |
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183 | INCLUDE 'KPP_ROOT_global.h' |
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184 | INTEGER N |
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185 | KPP_REAL T, Told |
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186 | KPP_REAL Y(NVAR), P(NVAR) |
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187 | Told = TIME |
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188 | TIME = T |
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189 | CALL Update_SUN() |
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190 | CALL Update_RCONST() |
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191 | CALL Fun( Y, FIX, RCONST, P ) |
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192 | TIME = Told |
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193 | RETURN |
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194 | END |
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195 | |
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196 | |
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197 | SUBROUTINE DFUNDPAR(N, NSENSIT, T, Y, P) |
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198 | C --- Computes the partial derivatives of FUNC_CHEM w.r.t. parameters |
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199 | INCLUDE 'KPP_ROOT_params.h' |
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200 | INCLUDE 'KPP_ROOT_global.h' |
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201 | C --- NCOEFF, JCOEFF useful for derivatives w.r.t. rate coefficients |
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202 | INTEGER NCOEFF, JCOEFF(NREACT) |
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203 | COMMON /DDMRCOEFF/ NCOEFF, JCOEFF |
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204 | |
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205 | INTEGER N |
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206 | KPP_REAL T, Told |
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207 | KPP_REAL Y(NVAR), P(NVAR*NSENSIT) |
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208 | Told = TIME |
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209 | TIME = T |
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210 | CALL Update_SUN() |
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211 | CALL Update_RCONST() |
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212 | C |
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213 | IF (DDMTYPE .EQ. 0) THEN |
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214 | C --- Note: the values below are for sensitivities w.r.t. initial values; |
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215 | C --- they may have to be changed for other applications |
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216 | DO j=1,NSENSIT |
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217 | DO i=1,NVAR |
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218 | P(i+NVAR*(j-1)) = 0.0D0 |
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219 | END DO |
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220 | END DO |
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221 | ELSE |
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222 | C --- Example: the call below is for sensitivities w.r.t. rate coefficients; |
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223 | C --- JCOEFF(1:NSENSIT) are the indices of the NSENSIT rate coefficients |
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224 | C --- w.r.t. which one differentiates |
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225 | CALL dFun_dRcoeff( Y, FIX, NCOEFF, JCOEFF, P ) |
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226 | END IF |
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227 | TIME = Told |
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228 | RETURN |
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229 | END |
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230 | |
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231 | SUBROUTINE JAC_CHEM(N, T, Y, J) |
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232 | INCLUDE 'KPP_ROOT_params.h' |
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233 | INCLUDE 'KPP_ROOT_global.h' |
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234 | INTEGER N |
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235 | KPP_REAL Told, T |
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236 | KPP_REAL Y(NVAR), J(LU_NONZERO) |
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237 | Told = TIME |
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238 | TIME = T |
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239 | CALL Update_SUN() |
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240 | CALL Update_RCONST() |
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241 | CALL Jac_SP( Y, FIX, RCONST, J ) |
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242 | TIME = Told |
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243 | RETURN |
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244 | END |
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245 | |
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246 | |
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247 | SUBROUTINE DJACDPAR(N, NSENSIT, T, Y, U, P) |
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248 | C --- Computes the partial derivatives of JAC w.r.t. parameters times user vector U |
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249 | INCLUDE 'KPP_ROOT_params.h' |
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250 | INCLUDE 'KPP_ROOT_global.h' |
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251 | C --- NCOEFF, JCOEFF useful for derivatives w.r.t. rate coefficients |
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252 | INTEGER NCOEFF, JCOEFF(NREACT) |
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253 | COMMON /DDMRCOEFF/ NCOEFF, JCOEFF |
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254 | |
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255 | INTEGER N |
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256 | KPP_REAL T, Told |
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257 | KPP_REAL Y(NVAR), U(NVAR) |
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258 | KPP_REAL P(NVAR*NSENSIT) |
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259 | Told = TIME |
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260 | TIME = T |
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261 | CALL Update_SUN() |
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262 | CALL Update_RCONST() |
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263 | C |
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264 | IF (DDMTYPE .EQ. 0) THEN |
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265 | C --- Note: the values below are for sensitivities w.r.t. initial values; |
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266 | C --- they may have to be changed for other applications |
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267 | DO j=1,NSENSIT |
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268 | DO i=1,NVAR |
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269 | P(i+NVAR*(j-1)) = 0.0D0 |
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270 | END DO |
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271 | END DO |
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272 | ELSE |
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273 | C --- Example: the call below is for sensitivities w.r.t. rate coefficients; |
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274 | C --- JCOEFF(1:NSENSIT) are the indices of the NSENSIT rate coefficients |
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275 | C --- w.r.t. which one differentiates |
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276 | CALL dJac_dRcoeff( Y, FIX, U, NCOEFF, JCOEFF, P ) |
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277 | END IF |
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278 | TIME = Told |
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279 | RETURN |
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280 | END |
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281 | |
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282 | |
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283 | SUBROUTINE HESS_CHEM(N, T, Y, HESS) |
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284 | INCLUDE 'KPP_ROOT_params.h' |
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285 | INCLUDE 'KPP_ROOT_global.h' |
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286 | INTEGER N |
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287 | KPP_REAL Told, T |
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288 | KPP_REAL Y(NVAR), HESS(NHESS) |
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289 | Told = TIME |
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290 | TIME = T |
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291 | CALL Update_SUN() |
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292 | CALL Update_RCONST() |
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293 | CALL Hessian( Y, FIX, RCONST, HESS ) |
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294 | TIME = Told |
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295 | RETURN |
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296 | END |
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297 | |
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298 | |
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299 | |
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300 | |
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