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Move dcvpdtemp to another location, simplify call site (#439)
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@marchdf
marchdf authored Oct 31, 2023
1 parent 6cc51ef commit 276ca0b
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62,488 changes: 31,244 additions & 31,244 deletions Support/Mechanism/Models/Aromatic_KrNara/mechanism.H
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176 changes: 88 additions & 88 deletions Support/Mechanism/Models/BurkeDryer/mechanism.H
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Original file line number Diff line number Diff line change
Expand Up @@ -1003,6 +1003,94 @@ speciesEntropy(amrex::Real* species, const amrex::Real T)
}
}

// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void
dcvpRdT(amrex::Real* species, const amrex::Real T)
{
const amrex::Real T2 = T * T;
const amrex::Real T3 = T * T * T;
const amrex::Real T4 = T * T * T * T;

// species with no change at a midpoint T
// species 0: H
species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;
// species 9: AR
species[9] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;

// species with midpoint at T=1000 kelvin
if (T < 1000) {
// species 1: H2
species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 +
1.65394880e-12 * T3;
// species 2: O
species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 +
1.55627840e-12 * T3;
// species 3: OH
species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 +
8.24949516e-12 * T3;
// species 4: H2O
species[4] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 -
1.00263520e-11 * T3;
// species 5: O2
species[5] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 -
3.50742160e-12 * T3;
// species 6: HO2
species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 +
3.71690050e-11 * T3;
// species 7: H2O2
species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 +
9.88606000e-12 * T3;
// species 8: N2
species[8] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 -
9.77942000e-12 * T3;
// species 10: HE
species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;
// species 11: CO
species[11] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 -
9.89980400e-12 * T3;
// species 12: CO2
species[12] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 -
8.46912000e-12 * T3;
} else {
// species 1: H2
species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 +
6.33100800e-15 * T3;
// species 2: O
species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 -
1.74722080e-15 * T3;
// species 3: OH
species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 -
5.32783504e-15 * T3;
// species 4: H2O
species[4] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 -
2.55664720e-14 * T3;
// species 5: O2
species[5] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 -
4.54574000e-15 * T3;
// species 6: HO2
species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 -
4.31634140e-14 * T3;
// species 7: H2O2
species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 -
5.72661600e-14 * T3;
// species 8: N2
species[8] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 -
2.70134040e-14 * T3;
// species 10: HE
species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;
// species 11: CO
species[11] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 -
2.76438080e-14 * T3;
// species 12: CO2
species[12] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 -
6.67613200e-14 * T3;
}
}

// Returns the mean specific heat at CP (Eq. 33)
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void
CKCPBL(const amrex::Real T, const amrex::Real x[], amrex::Real& cpbl)
Expand Down Expand Up @@ -3312,94 +3400,6 @@ CKCHRGMASS(amrex::Real zk[])
}
}

// compute d(Cp/R)/dT and d(Cv/R)/dT at the given temperature
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void
dcvpRdT(amrex::Real* species, const amrex::Real T)
{
const amrex::Real T2 = T * T;
const amrex::Real T3 = T * T * T;
const amrex::Real T4 = T * T * T * T;

// species with no change at a midpoint T
// species 0: H
species[0] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;
// species 9: AR
species[9] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;

// species with midpoint at T=1000 kelvin
if (T < 1000) {
// species 1: H2
species[1] = +8.24944200e-04 - 1.62860300e-06 * T - 2.84263020e-10 * T2 +
1.65394880e-12 * T3;
// species 2: O
species[2] = -1.63816600e-03 + 4.84206400e-06 * T - 4.80852900e-09 * T2 +
1.55627840e-12 * T3;
// species 3: OH
species[3] = -3.22544939e-03 + 1.30552938e-05 * T - 1.73956093e-08 * T2 +
8.24949516e-12 * T3;
// species 4: H2O
species[4] = +3.47498200e-03 - 1.27093920e-05 * T + 2.09057430e-08 * T2 -
1.00263520e-11 * T3;
// species 5: O2
species[5] = +1.12748600e-03 - 1.15123000e-06 * T + 3.94163100e-09 * T2 -
3.50742160e-12 * T3;
// species 6: HO2
species[6] = -4.74912051e-03 + 4.23165782e-05 * T - 7.28291682e-08 * T2 +
3.71690050e-11 * T3;
// species 7: H2O2
species[7] = +6.56922600e-03 - 2.97002600e-07 * T - 1.38774180e-08 * T2 +
9.88606000e-12 * T3;
// species 8: N2
species[8] = +1.40824000e-03 - 7.92644400e-06 * T + 1.69245450e-08 * T2 -
9.77942000e-12 * T3;
// species 10: HE
species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;
// species 11: CO
species[11] = +1.51194100e-03 - 7.76351000e-06 * T + 1.67458320e-08 * T2 -
9.89980400e-12 * T3;
// species 12: CO2
species[12] = +9.92207200e-03 - 2.08182200e-05 * T + 2.06000610e-08 * T2 -
8.46912000e-12 * T3;
} else {
// species 1: H2
species[1] = +7.00064400e-04 - 1.12676580e-07 * T - 2.76947340e-11 * T2 +
6.33100800e-15 * T3;
// species 2: O
species[2] = -2.75506200e-05 - 6.20560600e-09 * T + 1.36532010e-11 * T2 -
1.74722080e-15 * T3;
// species 3: OH
species[3] = +1.05650448e-03 - 5.18165516e-07 * T + 9.15656022e-11 * T2 -
5.32783504e-15 * T3;
// species 4: H2O
species[4] = +3.05629300e-03 - 1.74605200e-06 * T + 3.60298800e-10 * T2 -
2.55664720e-14 * T3;
// species 5: O2
species[5] = +6.13519700e-04 - 2.51768400e-07 * T + 5.32584300e-11 * T2 -
4.54574000e-15 * T3;
// species 6: HO2
species[6] = +2.23982013e-03 - 1.26731630e-06 * T + 3.42739110e-10 * T2 -
4.31634140e-14 * T3;
// species 7: H2O2
species[7] = +4.33613600e-03 - 2.94937800e-06 * T + 7.04671200e-10 * T2 -
5.72661600e-14 * T3;
// species 8: N2
species[8] = +1.48797700e-03 - 1.13695220e-06 * T + 3.02911200e-10 * T2 -
2.70134040e-14 * T3;
// species 10: HE
species[10] = +0.00000000e+00 + 0.00000000e+00 * T + 0.00000000e+00 * T2 +
0.00000000e+00 * T3;
// species 11: CO
species[11] = +1.44268900e-03 - 1.12616560e-06 * T + 3.05574300e-10 * T2 -
2.76438080e-14 * T3;
// species 12: CO2
species[12] = +3.14016900e-03 - 2.55682200e-06 * T + 7.18199100e-10 * T2 -
6.67613200e-14 * T3;
}
}

// compute an approx to the reaction Jacobian
AMREX_GPU_HOST_DEVICE AMREX_FORCE_INLINE void
aJacobian_precond(
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