[2696] | 1 | ! ------------------------------------------------------------------------------ |
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| 2 | ! Subroutine for the derivative of Fun with respect to rate coefficients |
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| 3 | ! ----------------------------------------------------------------------------- |
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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 | USE KPP_ROOT_Parameters |
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| 8 | USE KPP_ROOT_StoichiomSP |
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| 9 | IMPLICIT NONE |
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| 10 | |
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| 11 | ! V - Concentrations of variable/radical/fixed species |
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| 12 | KPP_REAL V(NVAR), F(NFIX) |
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| 13 | ! NCOEFF - the number of rate coefficients with respect to which we differentiate |
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| 14 | INTEGER NCOEFF |
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| 15 | ! JCOEFF - a vector of integers containing the indices of reactions (rate |
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| 16 | ! coefficients) with respect to which we differentiate |
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| 17 | INTEGER JCOEFF(NCOEFF) |
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| 18 | ! DFDR - a matrix containg derivative values; specifically, |
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| 19 | ! column j contains d Fun(1:NVAR) / d RCT( JCOEFF(j) ) |
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| 20 | ! for each 1 <= j <= NCOEFF |
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| 21 | ! 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 | ! 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 | ! 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 | ! 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 | ! 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)) = 0.0_dp |
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| 37 | END DO |
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| 38 | ! Column JCOEFF(j) in the stoichiometric matrix times the |
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| 39 | ! reactant product of the JCOEFF(j)-th reaction |
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| 40 | ! 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 | END SUBROUTINE dFun_dRcoeff |
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