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 | C TIN - Start Time |
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7 | KPP_REAL TIN |
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8 | C TOUT - End Time |
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9 | KPP_REAL TOUT |
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10 | C Y - Concentrations and Sensitivities |
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11 | KPP_REAL Y(NVAR*(NSENSIT+1)) |
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12 | C --- Note: Y contains: (1:NVAR) concentrations, followed by |
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13 | C --- (1:NVAR) sensitivities w.r.t. first parameter, followed by |
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14 | C --- etc., followed by |
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15 | C --- (1:NVAR) sensitivities w.r.t. NSENSIT's parameter |
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16 | |
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17 | INTEGER INFO(5) |
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18 | |
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19 | EXTERNAL FUNC_CHEM, JAC_CHEM |
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20 | |
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21 | INFO(1) = Autonomous |
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22 | |
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23 | CALL RODAS3_DDM(NVAR,NSENSIT,TIN,TOUT,STEPMIN,STEPMAX, |
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24 | + STEPMIN,Y,ATOL,RTOL, |
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25 | + Info,FUNC_CHEM,JAC_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 RODAS3_DDM(N,NSENSIT,T,Tnext,Hmin,Hmax,Hstart, |
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35 | + y,AbsTol,RelTol, |
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36 | + Info,FUNC_CHEM,JAC_CHEM) |
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37 | |
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38 | IMPLICIT NONE |
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39 | INCLUDE 'KPP_ROOT_params.h' |
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40 | INCLUDE 'KPP_ROOT_global.h' |
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41 | INCLUDE 'KPP_ROOT_sparse.h' |
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42 | C |
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43 | C Stiffly accurate Rosenbrock 3(2), with |
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44 | C stiffly accurate embedded formula for error control. |
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45 | C |
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46 | C Direct decoupled computation of sensitivities. |
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47 | C The global variable DDMTYPE distinguishes between: |
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48 | C DDMTYPE = 0 : sensitivities w.r.t. initial values |
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49 | C DDMTYPE = 1 : sensitivities w.r.t. parameters |
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50 | C |
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51 | C INPUT ARGUMENTS: |
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52 | C y = Vector of: (1:NVAR) concentrations, followed by |
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53 | C (1:NVAR) sensitivities w.r.t. first parameter, followed by |
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54 | C etc., followed by |
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55 | C (1:NVAR) sensitivities w.r.t. NSENSIT's parameter |
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56 | C (y contains initial values at input, final values at output) |
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57 | C [T, Tnext] = the integration interval |
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58 | C Hmin, Hmax = lower and upper bounds for the selected step-size. |
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59 | C Note that for Step = Hmin the current computed |
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60 | C solution is unconditionally accepted by the error |
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61 | C control mechanism. |
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62 | C AbsTol, RelTol = (NVAR) dimensional vectors of |
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63 | C componentwise absolute and relative tolerances. |
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64 | C FUNC_CHEM = name of routine of derivatives. KPP syntax. |
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65 | C See the header below. |
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66 | C JAC_CHEM = name of routine that computes the Jacobian, in |
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67 | C sparse format. KPP syntax. See the header below. |
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68 | C Info(1) = 1 for Autonomous system |
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69 | C = 0 for nonAutonomous system |
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70 | C |
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71 | C OUTPUT ARGUMENTS: |
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72 | C y = the values of concentrations and sensitivities at Tend. |
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73 | C T = equals TENDon output. |
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74 | C Info(2) = # of FUNC_CHEM CALLs. |
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75 | C Info(3) = # of JAC_CHEM CALLs. |
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76 | C Info(4) = # of accepted steps. |
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77 | C Info(5) = # of rejected steps. |
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78 | C |
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79 | C Adrian Sandu, December 2001 |
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80 | C |
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81 | |
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82 | INTEGER NSENSIT |
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83 | KPP_REAL y(NVAR*(NSENSIT+1)), ynew(NVAR*(NSENSIT+1)) |
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84 | KPP_REAL K1(NVAR*(NSENSIT+1)) |
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85 | KPP_REAL K2(NVAR*(NSENSIT+1)) |
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86 | KPP_REAL K3(NVAR*(NSENSIT+1)) |
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87 | KPP_REAL K4(NVAR*(NSENSIT+1)) |
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88 | KPP_REAL Fv(NVAR), Hv(NVAR) |
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89 | KPP_REAL DFDT(NVAR*(NSENSIT+1)) |
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90 | KPP_REAL DJDP(NVAR*NSENSIT) |
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91 | KPP_REAL DFDP(NVAR*NSENSIT), DFDPDT(NVAR*NSENSIT) |
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92 | KPP_REAL JAC(LU_NONZERO), AJAC(LU_NONZERO) |
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93 | KPP_REAL DJDT(LU_NONZERO) |
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94 | KPP_REAL HESS(NHESS) |
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95 | KPP_REAL Hmin,Hmax,Hstart,ghinv,uround |
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96 | KPP_REAL AbsTol(NVAR), RelTol(NVAR) |
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97 | KPP_REAL T, Tnext, Tplus, H, Hnew, elo |
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98 | KPP_REAL ERR, factor, facmax |
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99 | KPP_REAL w, e, beta1, beta2, beta3, beta4 |
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100 | KPP_REAL tau, x1, x2, ytol, dround |
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101 | |
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102 | INTEGER n,nfcn,njac,Naccept,Nreject,i,j,ier |
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103 | INTEGER Info(5) |
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104 | LOGICAL IsReject, Autonomous |
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105 | EXTERNAL FUNC_CHEM, JAC_CHEM, HESS_CHEM |
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106 | |
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107 | C The method coefficients |
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108 | DOUBLE PRECISION gamma, gamma2, gamma3, gamma4 |
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109 | PARAMETER ( gamma = 0.5D+00 ) |
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110 | PARAMETER ( gamma2 = 1.5D+00 ) |
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111 | PARAMETER ( gamma3 = 0.0D+00 ) |
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112 | PARAMETER ( gamma4 = 0.0D+00 ) |
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113 | DOUBLE PRECISION a21, a31, a32, a41, a42, a43 |
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114 | PARAMETER ( a21 = 0.0D+00 ) |
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115 | PARAMETER ( a31 = 2.0D+00 ) |
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116 | PARAMETER ( a32 = 0.0D+00 ) |
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117 | PARAMETER ( a41 = 2.0D+00 ) |
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118 | PARAMETER ( a42 = 0.0D+00 ) |
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119 | PARAMETER ( a43 = 1.0D+00 ) |
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120 | DOUBLE PRECISION alpha2, alpha3, alpha4 |
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121 | PARAMETER ( alpha2 = 0.0D0 ) |
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122 | PARAMETER ( alpha3 = 1.0D0 ) |
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123 | PARAMETER ( alpha4 = 1.0D0 ) |
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124 | DOUBLE PRECISION c21, c31, c32, c41, c42, c43 |
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125 | PARAMETER ( c21 = 4.0D0 ) |
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126 | PARAMETER ( c31 = 1.0D0 ) |
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127 | PARAMETER ( c32 = -1.0D0 ) |
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128 | PARAMETER ( c41 = 1.0D0 ) |
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129 | PARAMETER ( c42 = -1.0D0 ) |
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130 | PARAMETER ( c43 = -2.666666666666667D0 ) |
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131 | DOUBLE PRECISION b1, b2, b3, b4 |
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132 | PARAMETER ( b1 = 2.0D+00 ) |
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133 | PARAMETER ( b2 = 0.0D0 ) |
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134 | PARAMETER ( b3 = 1.0D0 ) |
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135 | PARAMETER ( b4 = 1.0D0 ) |
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136 | DOUBLE PRECISION d1, d2, d3, d4 |
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137 | PARAMETER ( d1 = 0.0D0 ) |
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138 | PARAMETER ( d2 = 0.0D0 ) |
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139 | PARAMETER ( d3 = 0.0D0 ) |
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140 | PARAMETER ( d4 = 1.0D0 ) |
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141 | |
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142 | |
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143 | c Initialization of counters, etc. |
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144 | Autonomous = Info(1) .EQ. 1 |
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145 | uround = 1.d-15 |
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146 | dround = DSQRT(uround) |
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147 | IF (Hmax.le.0.D0) THEN |
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148 | Hmax = DABS(Tnext-T) |
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149 | END IF |
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150 | H = DMAX1(1.d-8, Hstart) |
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151 | Tplus = T |
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152 | IsReject = .false. |
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153 | Naccept = 0 |
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154 | Nreject = 0 |
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155 | Nfcn = 0 |
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156 | Njac = 0 |
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157 | |
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158 | C === Starting the time loop === |
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159 | 10 CONTINUE |
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160 | |
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161 | Tplus = T + H |
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162 | IF ( Tplus .gt. Tnext ) THEN |
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163 | H = Tnext - T |
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164 | Tplus = Tnext |
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165 | END IF |
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166 | |
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167 | C Initial Function, Jacobian, and Hessian Values |
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168 | CALL FUNC_CHEM(NVAR, T, y, Fv) |
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169 | CALL JAC_CHEM(NVAR, T, y, JAC) |
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170 | CALL HESS_CHEM( NVAR, T, y, HESS ) |
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171 | IF (DDMTYPE .EQ. 1) THEN |
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172 | CALL DFUNDPAR(NVAR, NSENSIT, T, y, DFDP) |
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173 | END IF |
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174 | |
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175 | C The time derivatives for non-Autonomous case |
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176 | IF (.not. Autonomous) THEN |
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177 | tau = DSIGN(dround*DMAX1( 1.0d0, DABS(T) ), T) |
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178 | CALL FUNC_CHEM(NVAR, T+tau, y, K2) |
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179 | CALL JAC_CHEM(NVAR, T+tau, y, AJAC) |
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180 | nfcn=nfcn+1 |
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181 | DO 20 j = 1,NVAR |
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182 | DFDT(j) = ( K2(j)-Fv(j) )/tau |
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183 | 20 CONTINUE |
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184 | DO 30 j = 1,LU_NONZERO |
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185 | DJDT(j) = ( AJAC(j)-JAC(j) )/tau |
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186 | 30 CONTINUE |
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187 | DO 35 i=1,NSENSIT |
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188 | CALL Jac_SP_Vec (DJDT,y(i*NVAR+1),DFDT(i*NVAR+1)) |
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189 | 35 CONTINUE |
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190 | END IF |
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191 | |
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192 | 11 CONTINUE ! From here we restart after a rejected step |
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193 | |
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194 | C Form the Prediction matrix and compute its LU factorization |
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195 | Njac = Njac+1 |
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196 | ghinv = 1.0d0/(gamma*H) |
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197 | DO 40 j=1,LU_NONZERO |
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198 | AJAC(j) = -JAC(j) |
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199 | 40 CONTINUE |
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200 | DO 50 j=1,NVAR |
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201 | AJAC(LU_DIAG(j)) = AJAC(LU_DIAG(j)) + ghinv |
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202 | 50 CONTINUE |
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203 | CALL KppDecomp (AJAC, ier) |
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204 | C |
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205 | IF (ier.ne.0) THEN |
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206 | IF ( H.gt.Hmin) THEN |
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207 | H = 5.0d-1*H |
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208 | GO TO 10 |
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209 | ELSE |
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210 | PRINT *,'ROS4: Singular factorization at T=',T,'; H=',H |
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211 | STOP |
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212 | END IF |
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213 | END IF |
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214 | |
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215 | C ------------ STAGE 1------------------------- |
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216 | DO 60 j = 1,NVAR |
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217 | K1(j) = Fv(j) |
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218 | 60 CONTINUE |
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219 | IF (.NOT. Autonomous) THEN |
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220 | beta1 = H*gamma |
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221 | DO 70 j=1,NVAR |
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222 | K1(j) = K1(j) + beta1*DFDT(j) |
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223 | 70 CONTINUE |
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224 | END IF |
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225 | CALL KppSolve (AJAC, K1) |
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226 | C --- If derivative w.r.t. parameters |
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227 | IF (DDMTYPE .EQ. 1) THEN |
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228 | CALL DJACDPAR(NVAR, NSENSIT, T, y, K1(1), DJDP) |
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229 | END IF |
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230 | C --- End of derivative w.r.t. parameters |
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231 | |
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232 | DO 100 i=1,NSENSIT |
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233 | CALL Jac_SP_Vec (JAC,y(i*NVAR+1),K1(i*NVAR+1)) |
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234 | CALL Hess_Vec ( HESS, y(i*NVAR+1), K1(1), Hv ) |
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235 | DO 80 j=1,NVAR |
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236 | K1(i*NVAR+j) = K1(i*NVAR+j) + Hv(j) |
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237 | 80 CONTINUE |
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238 | IF (.NOT. Autonomous) THEN |
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239 | DO 90 j=1,NVAR |
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240 | K1(i*NVAR+j) = K1(i*NVAR+j) + beta1*DFDT(i*NVAR+j) |
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241 | 90 CONTINUE |
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242 | END IF |
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243 | C --- If derivative w.r.t. parameters |
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244 | IF (DDMTYPE .EQ. 1) THEN |
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245 | DO 95 j = 1,NVAR |
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246 | K1(i*NVAR+j) = K1(i*NVAR+j) + DFDP((i-1)*NVAR+j) |
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247 | & + DJDP((i-1)*NVAR+j) |
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248 | 95 CONTINUE |
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249 | END IF |
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250 | C --- End of derivative w.r.t. parameters |
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251 | CALL KppSolve (AJAC, K1(i*NVAR+1)) |
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252 | 100 CONTINUE |
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253 | |
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254 | C ----------- STAGE 2 ------------------------- |
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255 | C Note: uses the same function values as Stage 1 |
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256 | C DO 110 j = 1,NVAR*(NSENSIT+1) |
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257 | C ynew(j) = y(j) + a21*K1(j) |
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258 | C 110 CONTINUE |
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259 | C CALL FUNC_CHEM(NVAR, T+alpha2*H, ynew, Fv) |
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260 | C IF (DDMTYPE .EQ. 1) THEN |
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261 | C CALL DFUNDPAR(NVAR, NSENSIT, T+alpha2*H, ynew, DFDP) |
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262 | C END IF |
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263 | C nfcn=nfcn+1 |
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264 | beta1 = c21/H |
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265 | DO 120 j = 1,NVAR |
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266 | K2(j) = Fv(j) + beta1*K1(j) |
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267 | 120 CONTINUE |
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268 | IF (.NOT. Autonomous) THEN |
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269 | beta2 = H*gamma2 |
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270 | DO 130 j=1,NVAR |
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271 | K2(j) = K2(j) + beta2*DFDT(j) |
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272 | 130 CONTINUE |
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273 | END IF |
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274 | CALL KppSolve (AJAC, K2) |
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275 | C --- If derivative w.r.t. parameters |
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276 | IF (DDMTYPE .EQ. 1) THEN |
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277 | CALL DJACDPAR(NVAR, NSENSIT, T, y, K2(1), DJDP) |
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278 | END IF |
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279 | C --- End of derivative w.r.t. parameters |
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280 | |
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281 | CALL JAC_CHEM(NVAR, T+alpha2*H, ynew, JAC) |
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282 | njac=njac+1 |
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283 | DO 160 i=1,NSENSIT |
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284 | CALL Jac_SP_Vec (JAC,ynew(i*NVAR+1),K2(i*NVAR+1)) |
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285 | CALL Hess_Vec ( HESS, y(i*NVAR+1), K2(1), Hv ) |
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286 | DO 140 j = 1,NVAR |
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287 | K2(i*NVAR+j) = K2(i*NVAR+j) + beta1*K1(i*NVAR+j) |
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288 | & + Hv(j) |
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289 | 140 CONTINUE |
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290 | IF (.NOT. Autonomous) THEN |
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291 | DO 150 j=1,NVAR |
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292 | K2(i*NVAR+j) = K2(i*NVAR+j) + beta2*DFDT(i*NVAR+j) |
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293 | 150 CONTINUE |
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294 | END IF |
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295 | C --- If derivative w.r.t. parameters |
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296 | IF (DDMTYPE .EQ. 1) THEN |
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297 | DO 155 j = 1,NVAR |
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298 | K2(i*NVAR+j) = K2(i*NVAR+j) + DFDP((i-1)*NVAR+j) |
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299 | & + DJDP((i-1)*NVAR+j) |
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300 | 155 CONTINUE |
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301 | END IF |
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302 | C --- End of derivative w.r.t. parameters |
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303 | CALL KppSolve (AJAC, K2(i*NVAR+1)) |
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304 | 160 CONTINUE |
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305 | |
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306 | |
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307 | C ------------ STAGE 3 ------------------------- |
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308 | DO 170 j = 1,NVAR*(NSENSIT+1) |
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309 | ynew(j) = y(j) + a31*K1(j) + a32*K2(j) |
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310 | 170 CONTINUE |
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311 | CALL FUNC_CHEM(NVAR, T+alpha3*H, ynew, Fv) |
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312 | IF (DDMTYPE .EQ. 1) THEN |
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313 | CALL DFUNDPAR(NVAR, NSENSIT, T+alpha3*H, ynew, DFDP) |
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314 | END IF |
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315 | nfcn=nfcn+1 |
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316 | beta1 = c31/H |
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317 | beta2 = c32/H |
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318 | DO 180 j = 1,NVAR |
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319 | K3(j) = Fv(j) + beta1*K1(j) + beta2*K2(j) |
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320 | 180 CONTINUE |
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321 | IF (.NOT. Autonomous) THEN |
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322 | beta3 = H*gamma3 |
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323 | DO 190 j=1,NVAR |
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324 | K3(j) = K3(j) + beta3*DFDT(j) |
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325 | 190 CONTINUE |
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326 | END IF |
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327 | CALL KppSolve (AJAC, K3) |
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328 | C --- If derivative w.r.t. parameters |
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329 | IF (DDMTYPE .EQ. 1) THEN |
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330 | CALL DJACDPAR(NVAR, NSENSIT, T, y, K3(1), DJDP) |
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331 | END IF |
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332 | C --- End of derivative w.r.t. parameters |
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333 | |
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334 | CALL JAC_CHEM(NVAR, T+alpha3*H, ynew, JAC) |
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335 | njac=njac+1 |
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336 | DO 220 i=1,NSENSIT |
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337 | CALL Jac_SP_Vec (JAC,ynew(i*NVAR+1),K3(i*NVAR+1)) |
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338 | CALL Hess_Vec ( HESS, y(i*NVAR+1), K3(1), Hv ) |
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339 | DO 200 j = 1,NVAR |
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340 | K3(i*NVAR+j) = K3(i*NVAR+j) + beta1*K1(i*NVAR+j) |
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341 | & + beta2*K2(i*NVAR+j) + Hv(j) |
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342 | 200 CONTINUE |
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343 | IF (.NOT. Autonomous) THEN |
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344 | DO 210 j=1,NVAR |
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345 | K3(i*NVAR+j) = K3(i*NVAR+j) + beta3*DFDT(i*NVAR+j) |
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346 | 210 CONTINUE |
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347 | END IF |
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348 | C --- If derivative w.r.t. parameters |
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349 | IF (DDMTYPE .EQ. 1) THEN |
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350 | DO 215 j = 1,NVAR |
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351 | K3(i*NVAR+j) = K3(i*NVAR+j) + DFDP((i-1)*NVAR+j) |
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352 | & + DJDP((i-1)*NVAR+j) |
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353 | 215 CONTINUE |
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354 | END IF |
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355 | C --- End of derivative w.r.t. parameters |
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356 | CALL KppSolve (AJAC, K3(i*NVAR+1)) |
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357 | 220 CONTINUE |
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358 | |
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359 | C ------------ STAGE 4 ------------------------- |
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360 | DO 225 j = 1,NVAR*(NSENSIT+1) |
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361 | ynew(j) = y(j) + a41*K1(j) + a42*K2(j) + a43*K3(j) |
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362 | 225 CONTINUE |
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363 | CALL FUNC_CHEM(NVAR, T+alpha4*H, ynew, Fv) |
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364 | IF (DDMTYPE .EQ. 1) THEN |
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365 | CALL DFUNDPAR(NVAR, NSENSIT, T+alpha4*H, ynew, DFDP) |
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366 | END IF |
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367 | nfcn=nfcn+1 |
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368 | beta1 = c41/H |
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369 | beta2 = c42/H |
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370 | beta3 = c43/H |
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371 | DO 230 j = 1,NVAR |
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372 | K4(j) = Fv(j) + beta1*K1(j) + beta2*K2(j) + beta3*K3(j) |
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373 | 230 CONTINUE |
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374 | IF (.NOT. Autonomous) THEN |
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375 | beta4 = H*gamma4 |
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376 | DO 240 j=1,NVAR |
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377 | K4(j) = K4(j) + beta4*DFDT(j) |
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378 | 240 CONTINUE |
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379 | END IF |
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380 | CALL KppSolve (AJAC, K4) |
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381 | C --- If derivative w.r.t. parameters |
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382 | IF (DDMTYPE .EQ. 1) THEN |
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383 | CALL DJACDPAR(NVAR, NSENSIT, T, y, K4(1), DJDP) |
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384 | END IF |
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385 | C --- End of derivative w.r.t. parameters |
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386 | |
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387 | njac=njac+1 |
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388 | DO 270 i=1,NSENSIT |
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389 | CALL Jac_SP_Vec (JAC,ynew(i*NVAR+1),K4(i*NVAR+1)) |
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390 | CALL Hess_Vec ( HESS, y(i*NVAR+1), K4(1), Hv ) |
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391 | DO 250 j = 1,NVAR |
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392 | K4(i*NVAR+j) = K4(i*NVAR+j) + beta1*K1(i*NVAR+j) |
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393 | & + beta2*K2(i*NVAR+j) + beta3*K3(i*NVAR+j) |
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394 | & + Hv(j) |
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395 | 250 CONTINUE |
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396 | IF (.NOT. Autonomous) THEN |
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397 | DO 260 j=1,NVAR |
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398 | K4(i*NVAR+j) = K4(i*NVAR+j) + beta4*DFDT(i*NVAR+j) |
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399 | 260 CONTINUE |
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400 | END IF |
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401 | C --- If derivative w.r.t. parameters |
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402 | IF (DDMTYPE .EQ. 1) THEN |
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403 | DO 265 j = 1,NVAR |
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404 | K4(i*NVAR+j) = K4(i*NVAR+j) + DFDP((i-1)*NVAR+j) |
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405 | & + DJDP((i-1)*NVAR+j) |
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406 | 265 CONTINUE |
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407 | END IF |
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408 | CALL KppSolve (AJAC, K4(i*NVAR+1)) |
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409 | 270 CONTINUE |
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410 | |
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411 | |
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412 | C ---- The Solution --- |
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413 | DO 280 j = 1,NVAR*(NSENSIT+1) |
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414 | C ynew(j) = y(j) + b1*K1(j) + b2*K2(j) + b3*K3(j) + b4*K4(j) |
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415 | ynew(j) = y(j) + 2*K1(j) + K3(j) + K4(j) |
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416 | 280 CONTINUE |
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417 | |
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418 | |
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419 | C ====== Error estimation -- can be extended to control sensitivities too ======== |
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420 | |
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421 | ERR = 0.d0 |
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422 | DO 290 i=1,NVAR |
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423 | w = AbsTol(i) + RelTol(i)*DMAX1(DABS(ynew(i)),DABS(y(i))) |
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424 | C e = d1*K1(i) + d2*K2(i) + d3*K3(i) + d4*K4(i) |
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425 | e = K4(i) |
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426 | ERR = ERR + ( e/w )**2 |
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427 | 290 CONTINUE |
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428 | ERR = DMAX1( uround, DSQRT( ERR/NVAR ) ) |
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429 | |
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430 | C ======= Choose the stepsize =============================== |
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431 | |
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432 | elo = 3.0D0 ! estimator local order |
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433 | factor = DMAX1(2.0D-1,DMIN1(6.0D0,ERR**(1.0D0/elo)/.9D0)) |
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434 | Hnew = DMIN1(Hmax,DMAX1(Hmin, H/factor)) |
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435 | |
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436 | C ======= Rejected/Accepted Step ============================ |
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437 | |
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438 | IF ( (ERR.gt.1).and.(H.gt.Hmin) ) THEN |
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439 | IsReject = .true. |
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440 | H = DMIN1(H/10,Hnew) |
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441 | Nreject = Nreject+1 |
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442 | ELSE |
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443 | DO 300 i=1,NVAR*(NSENSIT+1) |
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444 | y(i) = ynew(i) |
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445 | 300 CONTINUE |
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446 | T = Tplus |
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447 | IF (.NOT.IsReject) THEN |
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448 | H = Hnew ! Do not increase stepsize if previos step was rejected |
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449 | END IF |
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450 | IsReject = .false. |
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451 | Naccept = Naccept+1 |
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452 | END IF |
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453 | |
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454 | C ======= End of the time loop =============================== |
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455 | IF ( T .lt. Tnext ) GO TO 10 |
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456 | |
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457 | |
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458 | |
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459 | C ======= Output Information ================================= |
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460 | Info(2) = Nfcn |
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461 | Info(3) = Njac |
---|
462 | Info(4) = Naccept |
---|
463 | Info(5) = Nreject |
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464 | Hstart = H |
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465 | |
---|
466 | RETURN |
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467 | END |
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468 | |
---|
469 | |
---|
470 | |
---|
471 | SUBROUTINE FUNC_CHEM(N, T, Y, P) |
---|
472 | INCLUDE 'KPP_ROOT_params.h' |
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473 | INCLUDE 'KPP_ROOT_global.h' |
---|
474 | INTEGER N |
---|
475 | KPP_REAL T, Told |
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476 | KPP_REAL Y(NVAR), P(NVAR) |
---|
477 | Told = TIME |
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478 | TIME = T |
---|
479 | CALL Update_SUN() |
---|
480 | CALL Update_RCONST() |
---|
481 | CALL Fun( Y, FIX, RCONST, P ) |
---|
482 | TIME = Told |
---|
483 | RETURN |
---|
484 | END |
---|
485 | |
---|
486 | |
---|
487 | SUBROUTINE DFUNDPAR(N, NSENSIT, T, Y, P) |
---|
488 | C --- Computes the partial derivatives of FUNC_CHEM w.r.t. parameters |
---|
489 | INCLUDE 'KPP_ROOT_params.h' |
---|
490 | INCLUDE 'KPP_ROOT_global.h' |
---|
491 | C --- NCOEFF, JCOEFF useful for derivatives w.r.t. rate coefficients |
---|
492 | INTEGER N |
---|
493 | INTEGER NCOEFF, JCOEFF(NREACT) |
---|
494 | COMMON /DDMRCOEFF/ NCOEFF, JCOEFF |
---|
495 | |
---|
496 | KPP_REAL T, Told |
---|
497 | KPP_REAL Y(NVAR), P(NVAR*NSENSIT) |
---|
498 | Told = TIME |
---|
499 | TIME = T |
---|
500 | CALL Update_SUN() |
---|
501 | CALL Update_RCONST() |
---|
502 | C |
---|
503 | IF (DDMTYPE .EQ. 0) THEN |
---|
504 | C --- Note: the values below are for sensitivities w.r.t. initial values; |
---|
505 | C --- they may have to be changed for other applications |
---|
506 | DO j=1,NSENSIT |
---|
507 | DO i=1,NVAR |
---|
508 | P(i+NVAR*(j-1)) = 0.0D0 |
---|
509 | END DO |
---|
510 | END DO |
---|
511 | ELSE |
---|
512 | C --- Example: the call below is for sensitivities w.r.t. rate coefficients; |
---|
513 | C --- JCOEFF(1:NSENSIT) are the indices of the NSENSIT rate coefficients |
---|
514 | C --- w.r.t. which one differentiates |
---|
515 | CALL dFun_dRcoeff( Y, FIX, NCOEFF, JCOEFF, P ) |
---|
516 | END IF |
---|
517 | TIME = Told |
---|
518 | RETURN |
---|
519 | END |
---|
520 | |
---|
521 | SUBROUTINE JAC_CHEM(N, T, Y, J) |
---|
522 | INCLUDE 'KPP_ROOT_params.h' |
---|
523 | INCLUDE 'KPP_ROOT_global.h' |
---|
524 | INTEGER N |
---|
525 | KPP_REAL Told, T |
---|
526 | KPP_REAL Y(NVAR), J(LU_NONZERO) |
---|
527 | Told = TIME |
---|
528 | TIME = T |
---|
529 | CALL Update_SUN() |
---|
530 | CALL Update_RCONST() |
---|
531 | CALL Jac_SP( Y, FIX, RCONST, J ) |
---|
532 | TIME = Told |
---|
533 | RETURN |
---|
534 | END |
---|
535 | |
---|
536 | |
---|
537 | SUBROUTINE DJACDPAR(N, NSENSIT, T, Y, U, P) |
---|
538 | C --- Computes the partial derivatives of JAC w.r.t. parameters times user vector U |
---|
539 | INCLUDE 'KPP_ROOT_params.h' |
---|
540 | INCLUDE 'KPP_ROOT_global.h' |
---|
541 | C --- NCOEFF, JCOEFF useful for derivatives w.r.t. rate coefficients |
---|
542 | INTEGER NCOEFF, JCOEFF(NREACT) |
---|
543 | COMMON /DDMRCOEFF/ NCOEFF, JCOEFF |
---|
544 | |
---|
545 | INTEGER N |
---|
546 | KPP_REAL T, Told |
---|
547 | KPP_REAL Y(NVAR), U(NVAR) |
---|
548 | KPP_REAL P(NVAR*NSENSIT) |
---|
549 | Told = TIME |
---|
550 | TIME = T |
---|
551 | CALL Update_SUN() |
---|
552 | CALL Update_RCONST() |
---|
553 | C |
---|
554 | IF (DDMTYPE .EQ. 0) THEN |
---|
555 | C --- Note: the values below are for sensitivities w.r.t. initial values; |
---|
556 | C --- they may have to be changed for other applications |
---|
557 | DO j=1,NSENSIT |
---|
558 | DO i=1,NVAR |
---|
559 | P(i+NVAR*(j-1)) = 0.0D0 |
---|
560 | END DO |
---|
561 | END DO |
---|
562 | ELSE |
---|
563 | C --- Example: the call below is for sensitivities w.r.t. rate coefficients; |
---|
564 | C --- JCOEFF(1:NSENSIT) are the indices of the NSENSIT rate coefficients |
---|
565 | C --- w.r.t. which one differentiates |
---|
566 | CALL dJac_dRcoeff( Y, FIX, U, NCOEFF, JCOEFF, P ) |
---|
567 | END IF |
---|
568 | TIME = Told |
---|
569 | RETURN |
---|
570 | END |
---|
571 | |
---|
572 | |
---|
573 | SUBROUTINE HESS_CHEM(N, T, Y, HESS) |
---|
574 | INCLUDE 'KPP_ROOT_params.h' |
---|
575 | INCLUDE 'KPP_ROOT_global.h' |
---|
576 | INTEGER N |
---|
577 | KPP_REAL Told, T |
---|
578 | KPP_REAL Y(NVAR), HESS(NHESS) |
---|
579 | Told = TIME |
---|
580 | TIME = T |
---|
581 | CALL Update_SUN() |
---|
582 | CALL Update_RCONST() |
---|
583 | CALL Hessian( Y, FIX, RCONST, HESS ) |
---|
584 | TIME = Told |
---|
585 | RETURN |
---|
586 | END |
---|
587 | |
---|
588 | |
---|
589 | |
---|
590 | |
---|
591 | |
---|
592 | |
---|