From bd47fc101c9d92ca0bfe5a01135852622d462faf Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Fri, 3 Mar 2006 15:27:14 +0000 Subject: [PATCH] Rebaselined the kin1 problem after taking a close look at the results. At one time plane, a couple of the radicals concentrations changed at the ~5.0E-3 level. This seems to be a nontrivial change, however, I this we should let it pass. I sense this problem could be made more stable if the nonlinear convergence requirements were made a lot stricter, while maintaining the same time step truncation error tolerances. --- test_problems/cxx_ex/Makefile.in | 2 +- test_problems/cxx_ex/gri30.xml | 6213 +++++++++++++++++++++++++ test_problems/cxx_ex/kin1_blessed.csv | 200 +- test_problems/cxx_ex/silane.xml | 628 +++ 4 files changed, 6942 insertions(+), 101 deletions(-) create mode 100644 test_problems/cxx_ex/gri30.xml create mode 100644 test_problems/cxx_ex/silane.xml diff --git a/test_problems/cxx_ex/Makefile.in b/test_problems/cxx_ex/Makefile.in index ef75eba35..b3885d27e 100644 --- a/test_problems/cxx_ex/Makefile.in +++ b/test_problems/cxx_ex/Makefile.in @@ -5,7 +5,7 @@ # # all: - + (cd ../../examples/cxx ; gmake ) test: ./runtest diff --git a/test_problems/cxx_ex/gri30.xml b/test_problems/cxx_ex/gri30.xml new file mode 100644 index 000000000..49e95139e --- /dev/null +++ b/test_problems/cxx_ex/gri30.xml @@ -0,0 +1,6213 @@ + 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NNH:1.0 + N2:1 CH4:1.0 + + + + + H + NO + M [=] HNO + M + + + 4.480000E+13 + -1.3200000000000001 + 740.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + H:1.0 NO:1 + HNO:1.0 + + + + + HNO + O [=] NO + OH + + + 2.500000E+10 + 0 + 0.000000 + + + O:1 HNO:1.0 + OH:1 NO:1.0 + + + + + HNO + H [=] H2 + NO + + + 9.000000E+08 + 0.71999999999999997 + 660.000000 + + + H:1 HNO:1.0 + H2:1.0 NO:1 + + + + + HNO + OH [=] NO + H2O + + + 1.300000E+04 + 1.8999999999999999 + -950.000000 + + + HNO:1.0 OH:1 + H2O:1 NO:1.0 + + + + + HNO + O2 [=] HO2 + NO + + + 1.000000E+10 + 0 + 13000.000000 + + + O2:1 HNO:1.0 + HO2:1.0 NO:1 + + + + + CN + O [=] CO + N + + + 7.700000E+10 + 0 + 0.000000 + + + CN:1.0 O:1 + CO:1.0 N:1 + + + + + CN + OH [=] NCO + H + + + 4.000000E+10 + 0 + 0.000000 + + + CN:1.0 OH:1 + H:1 NCO:1.0 + + + + + CN + H2O [=] HCN + OH + + + 8.000000E+09 + 0 + 7460.000000 + + + H2O:1 CN:1.0 + HCN:1.0 OH:1 + + + + + CN + O2 [=] NCO + O + + + 6.140000E+09 + 0 + -440.000000 + + + CN:1.0 O2:1 + O:1 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CN + M + + + 1.040000E+26 + -3.2999999999999998 + 126600.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + HCN:1.0 + H:1.0 CN:1 + + + + + HCN + O [=] NCO + H + + + 2.030000E+01 + 2.6400000000000001 + 4980.000000 + + + HCN:1.0 O:1 + H:1 NCO:1.0 + + + + + HCN + O [=] NH + CO + + + 5.070000E+00 + 2.6400000000000001 + 4980.000000 + + + HCN:1.0 O:1 + NH:1.0 CO:1 + + + + + HCN + O [=] CN + OH + + + 3.910000E+06 + 1.5800000000000001 + 26600.000000 + + + HCN:1.0 O:1 + CN:1.0 OH:1 + + + + + HCN + OH [=] HOCN + H + + + 1.100000E+03 + 2.0299999999999998 + 13370.000000 + + + HCN:1.0 OH:1 + HOCN:1.0 H:1 + + + + + HCN + OH [=] HNCO + H + + + 4.400000E+00 + 2.2599999999999998 + 6400.000000 + + + HCN:1.0 OH:1 + HNCO:1.0 H:1 + + + + + HCN + OH [=] NH2 + CO + + + 1.600000E-01 + 2.5600000000000001 + 9000.000000 + + + HCN:1.0 OH:1 + CO:1 NH2:1.0 + + + + + H + HCN (+ M) [=] H2CN (+ M) + + + 3.300000E+10 + 0 + 0.000000 + + + 1.400000E+20 + -3.3999999999999999 + 1900.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + + H:1.0 HCN:1 + H2CN:1.0 + + + + + H2CN + N [=] N2 + CH2 + + + 6.000000E+10 + 0 + 400.000000 + + + H2CN:1.0 N:1 + N2:1.0 CH2:1 + + + + + C + N2 [=] CN + N + + + 6.300000E+10 + 0 + 46020.000000 + + + C:1.0 N2:1 + CN:1.0 N:1 + + + + + CH + N2 [=] HCN + N + + + 3.120000E+06 + 0.88 + 20130.000000 + + + N2:1 CH:1.0 + HCN:1.0 N:1 + + + + + CH + N2 (+ M) [=] HCNN (+ M) + + + 3.100000E+09 + 0.14999999999999999 + 0.000000 + + + 1.300000E+19 + -3.1600000000000001 + 740.000000 + + AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.667 235 2117 4536 + + N2:1 CH:1.0 + HCNN:1.0 + + + + + CH2 + N2 [=] HCN + NH + + + 1.000000E+10 + 0 + 74000.000000 + + + CH2:1.0 N2:1 + NH:1 HCN:1.0 + + + + + CH2(S) + N2 [=] NH + HCN + + + 1.000000E+08 + 0 + 65000.000000 + + + CH2(S):1.0 N2:1 + NH:1.0 HCN:1 + + + + + C + NO [=] CN + O + + + 1.900000E+10 + 0 + 0.000000 + + + C:1.0 NO:1 + CN:1.0 O:1 + + + + + C + NO [=] CO + N + + + 2.900000E+10 + 0 + 0.000000 + + + C:1.0 NO:1 + CO:1.0 N:1 + + + + + CH + NO [=] HCN + O + + + 4.100000E+10 + 0 + 0.000000 + + + CH:1.0 NO:1 + HCN:1.0 O:1 + + + + + CH + NO [=] H + NCO + + + 1.620000E+10 + 0 + 0.000000 + + + CH:1.0 NO:1 + H:1.0 NCO:1 + + + + + CH + NO [=] N + HCO + + + 2.460000E+10 + 0 + 0.000000 + + + CH:1.0 NO:1 + HCO:1 N:1.0 + + + + + CH2 + NO [=] H + HNCO + + + 3.100000E+14 + -1.3799999999999999 + 1270.000000 + + + CH2:1.0 NO:1 + HNCO:1 H:1.0 + + + + + CH2 + NO [=] OH + HCN + + + 2.900000E+11 + -0.68999999999999995 + 760.000000 + + + CH2:1.0 NO:1 + HCN:1 OH:1.0 + + + + + CH2 + NO [=] H + HCNO + + + 3.800000E+10 + -0.35999999999999999 + 580.000000 + + + CH2:1.0 NO:1 + H:1.0 HCNO:1 + + + + + CH2(S) + NO [=] H + HNCO + + + 3.100000E+14 + -1.3799999999999999 + 1270.000000 + + + CH2(S):1.0 NO:1 + HNCO:1 H:1.0 + + + + + CH2(S) + NO [=] OH + HCN + + + 2.900000E+11 + -0.68999999999999995 + 760.000000 + + + CH2(S):1.0 NO:1 + HCN:1 OH:1.0 + + + + + CH2(S) + NO [=] H + HCNO + + + 3.800000E+10 + -0.35999999999999999 + 580.000000 + + + CH2(S):1.0 NO:1 + H:1.0 HCNO:1 + + + + + CH3 + NO [=] HCN + H2O + + + 9.600000E+10 + 0 + 28800.000000 + + + CH3:1.0 NO:1 + H2O:1 HCN:1.0 + + + + + CH3 + NO [=] H2CN + OH + + + 1.000000E+09 + 0 + 21750.000000 + + + CH3:1.0 NO:1 + H2CN:1.0 OH:1 + + + + + HCNN + O [=] CO + H + N2 + + + 2.200000E+10 + 0 + 0.000000 + + + O:1 HCNN:1.0 + H:1 N2:1 CO:1.0 + + + + + HCNN + O [=] HCN + NO + + + 2.000000E+09 + 0 + 0.000000 + + + O:1 HCNN:1.0 + HCN:1.0 NO:1 + + + + + HCNN + O2 [=] O + HCO + N2 + + + 1.200000E+10 + 0 + 0.000000 + + + O2:1 HCNN:1.0 + N2:1 HCO:1 O:1.0 + + + + + HCNN + OH [=] H + HCO + N2 + + + 1.200000E+10 + 0 + 0.000000 + + + OH:1 HCNN:1.0 + H:1.0 N2:1 HCO:1 + + + + + HCNN + H [=] CH2 + N2 + + + 1.000000E+11 + 0 + 0.000000 + + + H:1 HCNN:1.0 + CH2:1.0 N2:1 + + + + + HNCO + O [=] NH + CO2 + + + 9.800000E+04 + 1.4099999999999999 + 8500.000000 + + + HNCO:1.0 O:1 + NH:1.0 CO2:1 + + + + + HNCO + O [=] HNO + CO + + + 1.500000E+05 + 1.5700000000000001 + 44000.000000 + + + HNCO:1.0 O:1 + CO:1 HNO:1.0 + + + + + HNCO + O [=] NCO + OH + + + 2.200000E+03 + 2.1099999999999999 + 11400.000000 + + + HNCO:1.0 O:1 + OH:1 NCO:1.0 + + + + + HNCO + H [=] NH2 + CO + + + 2.250000E+04 + 1.7 + 3800.000000 + + + HNCO:1.0 H:1 + CO:1 NH2:1.0 + + + + + HNCO + H [=] H2 + NCO + + + 1.050000E+02 + 2.5 + 13300.000000 + + + HNCO:1.0 H:1 + H2:1.0 NCO:1 + + + + + HNCO + OH [=] NCO + H2O + + + 3.300000E+04 + 1.5 + 3600.000000 + + + HNCO:1.0 OH:1 + H2O:1 NCO:1.0 + + + + + HNCO + OH [=] NH2 + CO2 + + + 3.300000E+03 + 1.5 + 3600.000000 + + + HNCO:1.0 OH:1 + CO2:1 NH2:1.0 + + + + + HNCO + M [=] NH + CO + M + + + 1.180000E+13 + 0 + 84720.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + + HNCO:1.0 + NH:1.0 CO:1 + + + + + HCNO + H [=] H + HNCO + + + 2.100000E+12 + -0.68999999999999995 + 2850.000000 + + + H:1 HCNO:1.0 + HNCO:1 H:1.0 + + + + + HCNO + H [=] OH + HCN + + + 2.700000E+08 + 0.17999999999999999 + 2120.000000 + + + H:1 HCNO:1.0 + HCN:1 OH:1.0 + + + + + HCNO + H [=] NH2 + CO + + + 1.700000E+11 + -0.75 + 2890.000000 + + + H:1 HCNO:1.0 + CO:1 NH2:1.0 + + + + + HOCN + H [=] H + HNCO + + + 2.000000E+04 + 2 + 2000.000000 + + + HOCN:1.0 H:1 + HNCO:1 H:1.0 + + + + + HCCO + NO [=] HCNO + CO + + + 9.000000E+09 + 0 + 0.000000 + + + HCCO:1.0 NO:1 + CO:1 HCNO:1.0 + + + + + CH3 + N [=] H2CN + H + + + 6.100000E+11 + -0.31 + 290.000000 + + + CH3:1.0 N:1 + H:1 H2CN:1.0 + + + + + CH3 + N [=] HCN + H2 + + + 3.700000E+09 + 0.14999999999999999 + -90.000000 + + + CH3:1.0 N:1 + H2:1 HCN:1.0 + + + + + NH3 + H [=] NH2 + H2 + + + 5.400000E+02 + 2.3999999999999999 + 9915.000000 + + + H:1 NH3:1.0 + H2:1 NH2:1.0 + + + + + NH3 + OH [=] NH2 + H2O + + + 5.000000E+04 + 1.6000000000000001 + 955.000000 + + + NH3:1.0 OH:1 + H2O:1 NH2:1.0 + + + + + NH3 + O [=] NH2 + OH + + + 9.400000E+03 + 1.9399999999999999 + 6460.000000 + + + O:1 NH3:1.0 + OH:1 NH2:1.0 + + + + + NH + CO2 [=] HNO + CO + + + 1.000000E+10 + 0 + 14350.000000 + + + NH:1.0 CO2:1 + CO:1 HNO:1.0 + + + + + CN + NO2 [=] NCO + NO + + + 6.160000E+12 + -0.752 + 345.000000 + + + CN:1.0 NO2:1 + NO:1 NCO:1.0 + + + + + NCO + NO2 [=] N2O + CO2 + + + 3.250000E+09 + 0 + -705.000000 + + + NO2:1 NCO:1.0 + CO2:1 N2O:1.0 + + + + + N + CO2 [=] NO + CO + + + 3.000000E+09 + 0 + 11300.000000 + + + CO2:1 N:1.0 + CO:1 NO:1.0 + + + + + O + CH3 =] H + H2 + CO + + + 3.370000E+10 + 0 + 0.000000 + + + CH3:1 O:1.0 + H2:1 H:1.0 CO:1 + + + + + O + C2H4 [=] H + CH2CHO + + + 6.700000E+03 + 1.8300000000000001 + 220.000000 + + + C2H4:1 O:1.0 + H:1.0 CH2CHO:1 + + + + + O + C2H5 [=] H + CH3CHO + + + 1.096000E+11 + 0 + 0.000000 + + + C2H5:1 O:1.0 + H:1.0 CH3CHO:1 + + + + + OH + HO2 [=] O2 + H2O + + + 5.000000E+12 + 0 + 17330.000000 + + + HO2:1 OH:1.0 + H2O:1 O2:1.0 + + + + + OH + CH3 =] H2 + CH2O + + + 8.000000E+06 + 0.5 + -1755.000000 + + + CH3:1 OH:1.0 + H2:1.0 CH2O:1 + + + + + CH + H2 (+ M) [=] CH3 (+ M) + + + 1.970000E+09 + 0.42999999999999999 + -370.000000 + + + 4.820000E+19 + -2.7999999999999998 + 590.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.578 122 2535 9365 + + H2:1 CH:1.0 + CH3:1.0 + + + + + CH2 + O2 =] 2 H + CO2 + + + 5.800000E+09 + 0 + 1500.000000 + + + CH2:1.0 O2:1 + H:2.0 CO2:1 + + + + + CH2 + O2 [=] O + CH2O + + + 2.400000E+09 + 0 + 1500.000000 + + + CH2:1.0 O2:1 + CH2O:1 O:1.0 + + + + + CH2 + CH2 =] 2 H + C2H2 + + + 2.000000E+11 + 0 + 10989.000000 + + + CH2:2.0 + H:2.0 C2H2:1 + + + + + CH2(S) + H2O =] H2 + CH2O + + + 6.820000E+07 + 0.25 + -935.000000 + + + CH2(S):1.0 H2O:1 + H2:1.0 CH2O:1 + + + + + C2H3 + O2 [=] O + CH2CHO + + + 3.030000E+08 + 0.28999999999999998 + 11.000000 + + + C2H3:1.0 O2:1 + CH2CHO:1 O:1.0 + + + + + C2H3 + O2 [=] HO2 + C2H2 + + + 1.337000E+03 + 1.6100000000000001 + -384.000000 + + + C2H3:1.0 O2:1 + HO2:1.0 C2H2:1 + + + + + O + CH3CHO [=] OH + CH2CHO + + + 5.840000E+09 + 0 + 1808.000000 + + + CH3CHO:1 O:1.0 + CH2CHO:1 OH:1.0 + + + + + O + CH3CHO =] OH + CH3 + CO + + + 5.840000E+09 + 0 + 1808.000000 + + + CH3CHO:1 O:1.0 + CH3:1 CO:1 OH:1.0 + + + + + O2 + CH3CHO =] HO2 + CH3 + CO + + + 3.010000E+10 + 0 + 39150.000000 + + + CH3CHO:1 O2:1.0 + CO:1 CH3:1 HO2:1.0 + + + + + H + CH3CHO [=] CH2CHO + H2 + + + 2.050000E+06 + 1.1599999999999999 + 2405.000000 + + + H:1.0 CH3CHO:1 + H2:1 CH2CHO:1.0 + + + + + H + CH3CHO =] CH3 + H2 + CO + + + 2.050000E+06 + 1.1599999999999999 + 2405.000000 + + + H:1.0 CH3CHO:1 + H2:1 CH3:1.0 CO:1 + + + + + OH + CH3CHO =] CH3 + H2O + CO + + + 2.343000E+07 + 0.72999999999999998 + -1113.000000 + + + CH3CHO:1 OH:1.0 + H2O:1 CH3:1.0 CO:1 + + + + + HO2 + CH3CHO =] CH3 + H2O2 + CO + + + 3.010000E+09 + 0 + 11923.000000 + + + CH3CHO:1 HO2:1.0 + CH3:1.0 CO:1 H2O2:1 + + + + + CH3 + CH3CHO =] CH3 + CH4 + CO + + + 2.720000E+03 + 1.77 + 5920.000000 + + + CH3CHO:1 CH3:1.0 + CO:1 CH3:1.0 CH4:1 + + + + + H + CH2CO (+ M) [=] CH2CHO (+ M) + + + 4.865000E+08 + 0.42199999999999999 + -1755.000000 + + + 1.012000E+36 + -7.6299999999999999 + 3854.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.465 201 1773 5333 + + H:1.0 CH2CO:1 + CH2CHO:1.0 + + + + + O + CH2CHO =] H + CH2 + CO2 + + + 1.500000E+11 + 0 + 0.000000 + + + CH2CHO:1 O:1.0 + H:1.0 CH2:1 CO2:1 + + + + + O2 + CH2CHO =] OH + CO + CH2O + + + 1.810000E+07 + 0 + 0.000000 + + + CH2CHO:1 O2:1.0 + CH2O:1 CO:1 OH:1.0 + + + + + O2 + CH2CHO =] OH + 2 HCO + + + 2.350000E+07 + 0 + 0.000000 + + + CH2CHO:1 O2:1.0 + HCO:2.0 OH:1.0 + + + + + H + CH2CHO [=] CH3 + HCO + + + 2.200000E+10 + 0 + 0.000000 + + + H:1.0 CH2CHO:1 + CH3:1.0 HCO:1 + + + + + H + CH2CHO [=] CH2CO + H2 + + + 1.100000E+10 + 0 + 0.000000 + + + H:1.0 CH2CHO:1 + H2:1 CH2CO:1.0 + + + + + OH + CH2CHO [=] H2O + CH2CO + + + 1.200000E+10 + 0 + 0.000000 + + + CH2CHO:1 OH:1.0 + H2O:1.0 CH2CO:1 + + + + + OH + CH2CHO [=] HCO + CH2OH + + + 3.010000E+10 + 0 + 0.000000 + + + CH2CHO:1 OH:1.0 + CH2OH:1 HCO:1.0 + + + + + CH3 + C2H5 (+ M) [=] C3H8 (+ M) + + + 9.430000E+09 + 0 + 0.000000 + + + 2.710000E+68 + -16.82 + 13065.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1527 291 2742 7748 + + C2H5:1 CH3:1.0 + C3H8:1.0 + + + + + O + C3H8 [=] OH + C3H7 + + + 1.930000E+02 + 2.6800000000000002 + 3716.000000 + + + C3H8:1 O:1.0 + C3H7:1 OH:1.0 + + + + + H + C3H8 [=] C3H7 + H2 + + + 1.320000E+03 + 2.54 + 6756.000000 + + + H:1.0 C3H8:1 + H2:1 C3H7:1.0 + + + + + OH + C3H8 [=] C3H7 + H2O + + + 3.160000E+04 + 1.8 + 934.000000 + + + C3H8:1 OH:1.0 + C3H7:1.0 H2O:1 + + + + + C3H7 + H2O2 [=] HO2 + C3H8 + + + 3.780000E-01 + 2.7200000000000002 + 1500.000000 + + + C3H7:1.0 H2O2:1 + HO2:1.0 C3H8:1 + + + + + CH3 + C3H8 [=] C3H7 + CH4 + + + 9.030000E-04 + 3.6499999999999999 + 7154.000000 + + + CH3:1.0 C3H8:1 + C3H7:1.0 CH4:1 + + + + + CH3 + C2H4 (+ M) [=] C3H7 (+ M) + + + 2.550000E+03 + 1.6000000000000001 + 5700.000000 + + + 3.000000E+57 + -14.6 + 18170.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.1894 277 8748 7891 + + CH3:1.0 C2H4:1 + C3H7:1.0 + + + + + O + C3H7 [=] C2H5 + CH2O + + + 9.640000E+10 + 0 + 0.000000 + + + C3H7:1 O:1.0 + CH2O:1 C2H5:1.0 + + + + + H + C3H7 (+ M) [=] C3H8 (+ M) + + + 3.613000E+10 + 0 + 0.000000 + + + 4.420000E+55 + -13.545 + 11357.000000 + + AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 + 0.315 369 3285 6667 + + H:1.0 C3H7:1 + C3H8:1.0 + + + + + H + C3H7 [=] CH3 + C2H5 + + + 4.060000E+03 + 2.1899999999999999 + 890.000000 + + + H:1.0 C3H7:1 + C2H5:1 CH3:1.0 + + + + + OH + C3H7 [=] C2H5 + CH2OH + + + 2.410000E+10 + 0 + 0.000000 + + + C3H7:1 OH:1.0 + CH2OH:1 C2H5:1.0 + + + + + HO2 + C3H7 [=] O2 + C3H8 + + + 2.550000E+07 + 0.255 + -943.000000 + + + C3H7:1 HO2:1.0 + O2:1.0 C3H8:1 + + + + + HO2 + C3H7 =] OH + C2H5 + CH2O + + + 2.410000E+10 + 0 + 0.000000 + + + C3H7:1 HO2:1.0 + CH2O:1 C2H5:1 OH:1.0 + + + + + CH3 + C3H7 [=] 2 C2H5 + + + 1.927000E+10 + -0.32000000000000001 + 0.000000 + + + C3H7:1 CH3:1.0 + C2H5:2.0 + + + diff --git a/test_problems/cxx_ex/kin1_blessed.csv b/test_problems/cxx_ex/kin1_blessed.csv index 5ab41158c..0677ee732 100644 --- a/test_problems/cxx_ex/kin1_blessed.csv +++ b/test_problems/cxx_ex/kin1_blessed.csv @@ -1,103 +1,103 @@ kinetics example 1: constant-pressure ignition, time (s),Temperature (K),Density (kg/m3),Pressure (Pa),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO, 0,1001,0.257549,101325,0.285714,0,0,0.142857,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0, -1e-05,1001,0.257549,101325,0.285714,3.17651e-10,3.12888e-11,0.142857,1.0679e-11,2.1391e-10,4.83467e-10,4.75826e-13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.87063e-25,6.3417e-24,2.68534e-25,1.13025e-25,1.05366e-16,1.43856e-23,4.29459e-31,1.37214e-17,3.19361e-25,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0, -2e-05,1001,0.257549,101325,0.285714,7.98469e-10,8.42582e-11,0.142857,2.80402e-11,1.06553e-09,1.41992e-09,2.51228e-12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.95532e-24,6.63031e-23,4.16642e-24,3.52325e-24,2.64885e-16,1.50026e-22,2.2872e-29,7.1435e-17,4.95251e-24,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0, -3e-05,1001,0.257549,101325,0.285714,1.5411e-09,1.6607e-10,0.142857,5.48554e-11,2.90574e-09,3.05427e-09,7.38153e-12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.99792e-24,3.01823e-22,2.2047e-23,2.70349e-23,5.11264e-16,7.25972e-22,3.18213e-28,1.97878e-16,2.61994e-23,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0, -4e-05,1001,0.257549,101325,0.285714,2.68847e-09,2.92464e-10,0.142857,9.62861e-11,6.27314e-09,5.76626e-09,1.70473e-11,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.06991e-23,1.01635e-21,7.98278e-23,1.23027e-22,8.91924e-16,2.59475e-21,2.56204e-27,4.3076e-16,9.4848e-23,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0, 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+0.001,2663.78,0.109599,101325,0.0324622,0.00897028,0.00334162,0.0115684,0.0188852,0.277158,4.05088e-06,2.9416e-07,-3.675e-41,-4.11079e-42,-5.3502e-42,-2.93398e-43,-3.78009e-42,1.72484e-42,-1.32827e-29,-1.71091e-29,-1.36132e-35,-1.74949e-37,-3.5315e-42,-6.89864e-44,-1.55349e-43,3.54205e-58,-1.05443e-55,4.67317e-58,-1.28866e-57,-3.46095e-58,-7.33622e-60,6.55946e-56,6.9962e-57,1.3123e-55,3.69995e-07,5.13256e-08,1.21422e-08,1.20986e-08,1.89955e-08,0.00101936,1.81472e-07,2.60691e-07,6.76337e-08,-2.51053e-39,-1.40833e-37,-3.30184e-43,-5.35615e-46,-1.60882e-42,-3.60298e-39,-4.75768e-37,-6.13054e-38,0.64659,0,-1.99197e-73,-1.52063e-74,-2.14346e-59,-1.22862e-57, diff --git a/test_problems/cxx_ex/silane.xml b/test_problems/cxx_ex/silane.xml new file mode 100644 index 000000000..aa05d0b78 --- /dev/null +++ b/test_problems/cxx_ex/silane.xml @@ -0,0 +1,628 @@ + + + + + + + Si H He + + H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 + H2SISIH2 SI3H8 SI2 SI3 + + + 300.0 + 101325.0 + + + + + + + + + + + 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