1 | C ------------------------------------------------------------------------------ |
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2 | C Subroutine for the derivative of Fun with respect to rate coefficients |
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3 | C ----------------------------------------------------------------------------- |
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4 | |
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5 | SUBROUTINE dFun_dRcoeff( V, F, NCOEFF, JCOEFF, DFDR ) |
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6 | |
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7 | IMPLICIT NONE |
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8 | INCLUDE 'KPP_ROOT_Parameters.h' |
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9 | INCLUDE 'KPP_ROOT_Sparse.h' |
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10 | |
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11 | C V - Concentrations of variable/radical/fixed species |
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12 | KPP_REAL V(NVAR), F(NFIX) |
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13 | C NCOEFF - the number of rate coefficients with respect to which we differentiate |
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14 | INTEGER NCOEFF |
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15 | C JCOEFF - a vector of integers containing the indices of reactions (rate |
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16 | C coefficients) with respect to which we differentiate |
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17 | INTEGER JCOEFF(NCOEFF) |
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18 | C DFDR - a matrix containg derivative values; specifically, |
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19 | C column j contains d Fun(1:NVAR) / d RCT( JCOEFF(j) ) |
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20 | C for each 1 <= j <= NCOEFF |
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21 | C This matrix is stored in a column-wise linearized format |
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22 | KPP_REAL DFDR(NVAR*NCOEFF) |
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23 | |
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24 | C Local vector with reactant products |
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25 | KPP_REAL A_RPROD(NREACT) |
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26 | KPP_REAL aj |
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27 | INTEGER i,j,k |
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28 | |
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29 | C Compute the reactant products of all reactions |
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30 | CALL ReactantProd ( V, F, A_RPROD ) |
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31 | |
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32 | C Compute the derivatives by multiplying column JCOEFF(j) of the stoichiometric matrix with A_RPROD |
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33 | DO j=1,NCOEFF |
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34 | C Initialize the j-th column of derivative matrix to zero |
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35 | DO i=1,NVAR |
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36 | DFDR(i+NVAR*(j-1)) = 0.0D0 |
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37 | END DO |
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38 | C Column JCOEFF(j) in the stoichiometric matrix times the |
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39 | C reactant product of the JCOEFF(j)-th reaction |
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40 | C give the j-th column of the derivative matrix |
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41 | aj = A_RPROD(JCOEFF(j)) |
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42 | DO k=CCOL_STOICM(JCOEFF(j)),CCOL_STOICM(JCOEFF(j)+1)-1 |
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43 | DFDR(IROW_STOICM(k)+NVAR*(j-1)) = STOICM(k)*aj |
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44 | END DO |
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45 | END DO |
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46 | |
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47 | RETURN |
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48 | END |
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