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testing backward euler with most of the analytical tests #576

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Jun 24, 2024
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testing backward euler with most of the analytical tests #576

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021bd67
testing backward euler with most of the analytical tests
K20shores Jun 20, 2024
9160c98
correcting jit tolerances
K20shores Jun 20, 2024
cf54d30
using a relative error
K20shores Jun 21, 2024
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2 changes: 2 additions & 0 deletions include/micm/solver/backward_euler.inl
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Original file line number Diff line number Diff line change
Expand Up @@ -76,6 +76,7 @@ namespace micm

while (t < time_step)
{
result.state_ = SolverState::Running;
bool converged = false;
std::size_t iterations = 0;

Expand Down Expand Up @@ -182,6 +183,7 @@ namespace micm
}
else
{
result.state_ = SolverState::Converged;
t += H;
Yn = Yn1;

Expand Down
18 changes: 9 additions & 9 deletions test/integration/analytical_jit_rosenbrock.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -20,7 +20,7 @@ TEST(AnalyticalExamplesJitRosenbrock, TroeSuperStiffButAnalytical)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_stiff_troe(builder);
test_analytical_stiff_troe(builder, 1e-4);
}

TEST(AnalyticalExamplesJitRosenbrock, Photolysis)
Expand All @@ -34,7 +34,7 @@ TEST(AnalyticalExamplesJitRosenbrock, PhotolysisSuperStiffButAnalytical)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_stiff_photolysis(builder);
test_analytical_stiff_photolysis(builder, 1e-4);
}

TEST(AnalyticalExamplesJitRosenbrock, TernaryChemicalActivation)
Expand All @@ -48,7 +48,7 @@ TEST(AnalyticalExamplesJitRosenbrock, TernaryChemicalActivationSuperStiffButAnal
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_stiff_ternary_chemical_activation(builder);
test_analytical_stiff_ternary_chemical_activation(builder, 1e-4);
}

TEST(AnalyticalExamplesJitRosenbrock, Tunneling)
Expand All @@ -62,7 +62,7 @@ TEST(AnalyticalExamplesJitRosenbrock, TunnelingSuperStiffButAnalytical)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_stiff_tunneling(builder);
test_analytical_stiff_tunneling(builder, 1e-4);
}

TEST(AnalyticalExamplesJitRosenbrock, Arrhenius)
Expand All @@ -76,33 +76,33 @@ TEST(AnalyticalExamplesJitRosenbrock, ArrheniusSuperStiffButAnalytical)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_stiff_arrhenius(builder);
test_analytical_stiff_arrhenius(builder, 1e-4);
}

TEST(AnalyticalExamplesJitRosenbrock, Branched)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_branched(builder);
test_analytical_branched(builder, 1e-3);
}

TEST(AnalyticalExamplesJitRosenbrock, BranchedSuperStiffButAnalytical)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_stiff_branched(builder);
test_analytical_stiff_branched(builder, 1e-3);
}

TEST(AnalyticalExamplesJitRosenbrock, Robertson)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_robertson(builder);
test_analytical_robertson(builder, 1e-1);
}

TEST(AnalyticalExamplesJitRosenbrock, SurfaceRxn)
{
auto builder = micm::JitSolverBuilder<micm::JitRosenbrockSolverParameters, L>(
micm::RosenbrockSolverParameters::ThreeStageRosenbrockParameters());
test_analytical_surface_rxn(builder);
test_analytical_surface_rxn(builder, 1e-4);
}
105 changes: 52 additions & 53 deletions test/integration/analytical_policy.hpp
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Original file line number Diff line number Diff line change
Expand Up @@ -74,7 +74,7 @@ using yields = std::pair<micm::Species, double>;
using SparseMatrixTest = micm::SparseMatrix<double>;

template<class BuilderPolicy>
void test_analytical_troe(BuilderPolicy& builder)
void test_analytical_troe(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A -> B, k1
Expand Down Expand Up @@ -189,17 +189,17 @@ void test_analytical_troe(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], 1e-8)
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-8)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-8)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_stiff_troe(BuilderPolicy& builder)
void test_analytical_stiff_troe(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A1 -> B, k1
Expand Down Expand Up @@ -330,14 +330,14 @@ void test_analytical_stiff_troe(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], 1e-4);
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-4);
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-4);
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], tolerance);
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance);
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance);
}
}

template<class BuilderPolicy>
void test_analytical_photolysis(BuilderPolicy& builder)
void test_analytical_photolysis(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A -> B, k1
Expand Down Expand Up @@ -433,17 +433,17 @@ void test_analytical_photolysis(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], 1e-8)
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-8)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-8)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_stiff_photolysis(BuilderPolicy& builder)
void test_analytical_stiff_photolysis(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A1 -> B, k1
Expand Down Expand Up @@ -566,14 +566,14 @@ void test_analytical_stiff_photolysis(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], 1e-4);
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-4);
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-4);
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], tolerance);
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance);
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance);
}
}

template<class BuilderPolicy>
void test_analytical_ternary_chemical_activation(BuilderPolicy& builder)
void test_analytical_ternary_chemical_activation(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A -> B, k1
Expand Down Expand Up @@ -680,17 +680,17 @@ void test_analytical_ternary_chemical_activation(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], 1e-8)
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-8)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-8)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_stiff_ternary_chemical_activation(BuilderPolicy& builder)
void test_analytical_stiff_ternary_chemical_activation(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A1 -> B, k1
Expand Down Expand Up @@ -821,14 +821,14 @@ void test_analytical_stiff_ternary_chemical_activation(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], 1e-4);
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-4);
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-4);
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], tolerance);
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance);
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance);
}
}

template<class BuilderPolicy>
void test_analytical_tunneling(BuilderPolicy& builder)
void test_analytical_tunneling(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A -> B, k1
Expand Down Expand Up @@ -922,17 +922,17 @@ void test_analytical_tunneling(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], 1e-8)
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-8)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-8)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_stiff_tunneling(BuilderPolicy& builder)
void test_analytical_stiff_tunneling(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A1 -> B, k1
Expand Down Expand Up @@ -1050,17 +1050,17 @@ void test_analytical_stiff_tunneling(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], 1e-4)
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-4)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-4)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_arrhenius(BuilderPolicy& builder)
void test_analytical_arrhenius(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A -> B, k1
Expand Down Expand Up @@ -1153,17 +1153,17 @@ void test_analytical_arrhenius(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], 1e-8)
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-8)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-8)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_stiff_arrhenius(BuilderPolicy& builder)
void test_analytical_stiff_arrhenius(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A1 -> B, k1
Expand Down Expand Up @@ -1282,17 +1282,17 @@ void test_analytical_stiff_arrhenius(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], 1e-4)
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-4)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-4)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_branched(BuilderPolicy& builder)
void test_analytical_branched(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A -> B, k1
Expand Down Expand Up @@ -1410,17 +1410,17 @@ void test_analytical_branched(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], 1e-3)
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-3)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-3)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_stiff_branched(BuilderPolicy& builder)
void test_analytical_stiff_branched(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A1 -> B, k1
Expand Down Expand Up @@ -1568,17 +1568,17 @@ void test_analytical_stiff_branched(BuilderPolicy& builder)

for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], 1e-3)
EXPECT_NEAR(model_concentrations[i][_a1] + model_concentrations[i][_a2], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], 1e-3)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], 1e-3)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}

template<class BuilderPolicy>
void test_analytical_robertson(BuilderPolicy& builder)
void test_analytical_robertson(BuilderPolicy& builder, double tolerance = 1e-8)
{
/*
* A -> B, k1 = 0.04
Expand Down Expand Up @@ -1690,14 +1690,13 @@ void test_analytical_robertson(BuilderPolicy& builder)
size_t _b = map.at("B");
size_t _c = map.at("C");

double tol = 1e-1;
for (size_t i = 0; i < model_concentrations.size(); ++i)
{
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tol)
EXPECT_NEAR(model_concentrations[i][_a], analytical_concentrations[i][0], tolerance)
<< "Arrays differ at index (" << i << ", " << 0 << ")";
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tol)
EXPECT_NEAR(model_concentrations[i][_b], analytical_concentrations[i][1], tolerance)
<< "Arrays differ at index (" << i << ", " << 1 << ")";
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tol)
EXPECT_NEAR(model_concentrations[i][_c], analytical_concentrations[i][2], tolerance)
<< "Arrays differ at index (" << i << ", " << 2 << ")";
}
}
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