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Merged
ryanmrichard merged 1 commit into from
Mar 3, 2026
Merged

More tests for QCUP #156

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2 changes: 1 addition & 1 deletion tests/cxx/unit/integrals/ao_integrals/ao_integrals_driver.cpp
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Expand Up @@ -65,7 +65,7 @@ TEST_CASE("AOIntegralsDriver") {

// Operator Inputs
simde::type::electron e;
auto rho = h2_density();
auto rho = h2_density<double>();

SECTION("Calling Kinetic") {
auto& tmod = mm.at("Kinetic");
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2 changes: 1 addition & 1 deletion tests/cxx/unit/integrals/ao_integrals/j_density_fitted.cpp
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Expand Up @@ -32,7 +32,7 @@ TEST_CASE("Density Fitted J builder") {
simde::type::aos aos(aobs);

// Make Operator
simde::type::j_e_type op(simde::type::electron{}, h2_density());
simde::type::j_e_type op(simde::type::electron{}, h2_density<double>());

// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);
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61 changes: 50 additions & 11 deletions tests/cxx/unit/integrals/ao_integrals/j_four_center.cpp
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Expand Up @@ -31,18 +31,57 @@ TEST_CASE("Four center J builder") {
// Make AOS object
simde::type::aos aos(aobs);

// Make Operator
simde::type::j_e_type op(simde::type::electron{}, h2_density());
SECTION("No QCUP") {
// Make Operator
simde::type::j_e_type op(simde::type::electron{}, h2_density<double>());

// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);
// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);

// Call module
const auto& T = mm.at("Four center J builder").run_as<pt>(braket);
// Call module
const auto& T = mm.at("Four center J builder").run_as<pt>(braket);

auto t = eigen_tensor<2>(T.buffer());
REQUIRE(t(0, 0) == Catch::Approx(0.56044143).margin(1E-6));
REQUIRE(t(0, 1) == Catch::Approx(0.24704427).margin(1E-6));
REQUIRE(t(1, 0) == Catch::Approx(0.24704427).margin(1E-6));
REQUIRE(t(1, 1) == Catch::Approx(0.56044143).margin(1E-6));
auto t = eigen_tensor<2>(T.buffer());
REQUIRE(t(0, 0) == Catch::Approx(0.56044143).margin(1E-6));
REQUIRE(t(0, 1) == Catch::Approx(0.24704427).margin(1E-6));
REQUIRE(t(1, 0) == Catch::Approx(0.24704427).margin(1E-6));
REQUIRE(t(1, 1) == Catch::Approx(0.56044143).margin(1E-6));
}

#ifdef ENABLE_SIGMA
SECTION("QCUP") {
mm.change_submod("Four center J builder", "Four-center ERI",
"UQ Driver");
mm.change_input("ERI4", "Threshold", 1e-6);

using tensorwrapper::types::udouble;

// Make Operator
simde::type::j_e_type op(simde::type::electron{},
h2_density<udouble>());

// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);

// Call module
const auto& T = mm.at("Four center J builder").run_as<pt>(braket);

auto t = eigen_tensor<2, sigma::UDouble>(T.buffer());

// Disclaimer: these values are just what was output by the first run
// they may not actually be correct. FWIW, the means are right
std::vector<udouble> corr{
udouble{0.56044, 4.52277e-07}, udouble{0.247036, 7.702e-06},
udouble{0.247036, 7.702e-06}, udouble{0.56044, 4.52277e-07}};

REQUIRE(t(0, 0).mean() == Catch::Approx(corr[0].mean()).margin(1E-6));
REQUIRE(t(0, 0).sd() == Catch::Approx(corr[0].sd()).margin(1E-6));
REQUIRE(t(0, 1).mean() == Catch::Approx(corr[1].mean()).margin(1E-6));
REQUIRE(t(0, 1).sd() == Catch::Approx(corr[1].sd()).margin(1E-6));
REQUIRE(t(1, 0).mean() == Catch::Approx(corr[2].mean()).margin(1E-6));
REQUIRE(t(1, 0).sd() == Catch::Approx(corr[2].sd()).margin(1E-6));
REQUIRE(t(1, 1).mean() == Catch::Approx(corr[3].mean()).margin(1E-6));
REQUIRE(t(1, 1).sd() == Catch::Approx(corr[3].sd()).margin(1E-6));
}
#endif
}
2 changes: 1 addition & 1 deletion tests/cxx/unit/integrals/ao_integrals/k_density_fitted.cpp
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Expand Up @@ -32,7 +32,7 @@ TEST_CASE("Density Fitted K builder") {
simde::type::aos aos(aobs);

// Make Operator
simde::type::k_e_type op(simde::type::electron{}, h2_density());
simde::type::k_e_type op(simde::type::electron{}, h2_density<double>());

// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);
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61 changes: 50 additions & 11 deletions tests/cxx/unit/integrals/ao_integrals/k_four_center.cpp
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Expand Up @@ -31,18 +31,57 @@ TEST_CASE("Four center K builder") {
// Make AOS object
simde::type::aos aos(aobs);

// Make Operator
simde::type::k_e_type op(simde::type::electron{}, h2_density());
SECTION("No QCUP") {
// Make Operator
simde::type::k_e_type op(simde::type::electron{}, h2_density<double>());

// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);
// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);

// Call module
const auto& T = mm.at("Four center K builder").run_as<pt>(braket);
// Call module
const auto& T = mm.at("Four center K builder").run_as<pt>(braket);

auto t = eigen_tensor<2>(T.buffer());
REQUIRE(t(0, 0) == Catch::Approx(0.45617623).margin(1E-6));
REQUIRE(t(0, 1) == Catch::Approx(0.35130947).margin(1E-6));
REQUIRE(t(1, 0) == Catch::Approx(0.35130947).margin(1E-6));
REQUIRE(t(1, 1) == Catch::Approx(0.45617623).margin(1E-6));
auto t = eigen_tensor<2>(T.buffer());
REQUIRE(t(0, 0) == Catch::Approx(0.45617623).margin(1E-6));
REQUIRE(t(0, 1) == Catch::Approx(0.35130947).margin(1E-6));
REQUIRE(t(1, 0) == Catch::Approx(0.35130947).margin(1E-6));
REQUIRE(t(1, 1) == Catch::Approx(0.45617623).margin(1E-6));
}

#ifdef ENABLE_SIGMA
SECTION("QCUP") {
mm.change_submod("Four center K builder", "Four-center ERI",
"UQ Driver");
mm.change_input("ERI4", "Threshold", 1e-6);

using tensorwrapper::types::udouble;

// Make Operator
simde::type::k_e_type op(simde::type::electron{},
h2_density<udouble>());

// Make BraKet Input
chemist::braket::BraKet braket(aos, op, aos);

// Call module
const auto& T = mm.at("Four center K builder").run_as<pt>(braket);

auto t = eigen_tensor<2, sigma::UDouble>(T.buffer());

// Disclaimer: these values are just what was output by the first run
// they may not actually be correct. FWIW the means are right.
std::vector<udouble> corr{
udouble{0.456171, 5.45552e-06}, udouble{0.351305, 5.45552e-06},
udouble{0.351305, 5.45552e-06}, udouble{0.456171, 5.45552e-06}};

REQUIRE(t(0, 0).mean() == Catch::Approx(corr[0].mean()).margin(1E-6));
REQUIRE(t(0, 0).sd() == Catch::Approx(corr[0].sd()).margin(1E-6));
REQUIRE(t(0, 1).mean() == Catch::Approx(corr[1].mean()).margin(1E-6));
REQUIRE(t(0, 1).sd() == Catch::Approx(corr[1].sd()).margin(1E-6));
REQUIRE(t(1, 0).mean() == Catch::Approx(corr[2].mean()).margin(1E-6));
REQUIRE(t(1, 0).sd() == Catch::Approx(corr[2].sd()).margin(1E-6));
REQUIRE(t(1, 1).mean() == Catch::Approx(corr[3].mean()).margin(1E-6));
REQUIRE(t(1, 1).sd() == Catch::Approx(corr[3].sd()).margin(1E-6));
}
#endif
}
50 changes: 28 additions & 22 deletions tests/cxx/unit/integrals/ao_integrals/test_uq_driver.cpp
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Expand Up @@ -28,20 +28,32 @@ auto corr_answer(const simde::type::tensor& T) {
simde::type::tensor T_corr(T);
auto& corr_buffer = buffer::make_contiguous(T_corr.buffer());
corr_buffer.set_elem({0, 0, 0, 0}, FloatType{0.774606, 0});
corr_buffer.set_elem({0, 0, 0, 1}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({0, 0, 1, 0}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({0, 0, 0, 1},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({0, 0, 1, 0},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({0, 0, 1, 1}, FloatType{0.446701, 0});
corr_buffer.set_elem({0, 1, 0, 0}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({0, 1, 0, 1}, FloatType{0.120666, 1.10748e-05});
corr_buffer.set_elem({0, 1, 1, 0}, FloatType{0.120666, 1.10748e-05});
corr_buffer.set_elem({0, 1, 1, 1}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({1, 0, 0, 0}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({1, 0, 0, 1}, FloatType{0.120666, 1.10748e-05});
corr_buffer.set_elem({1, 0, 1, 0}, FloatType{0.120666, 1.10748e-05});
corr_buffer.set_elem({1, 0, 1, 1}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({0, 1, 0, 0},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({0, 1, 0, 1},
FloatType{0.120666, 0.0000170000000000});
corr_buffer.set_elem({0, 1, 1, 0},
FloatType{0.120666, 0.0000170000000000});
corr_buffer.set_elem({0, 1, 1, 1},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({1, 0, 0, 0},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({1, 0, 0, 1},
FloatType{0.120666, 0.0000170000000000});
corr_buffer.set_elem({1, 0, 1, 0},
FloatType{0.120666, 0.0000170000000000});
corr_buffer.set_elem({1, 0, 1, 1},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({1, 1, 0, 0}, FloatType{0.446701, 0});
corr_buffer.set_elem({1, 1, 0, 1}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({1, 1, 1, 0}, FloatType{0.265558, 2.49687e-06});
corr_buffer.set_elem({1, 1, 0, 1},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({1, 1, 1, 0},
FloatType{0.265558, 0.0000010000000000});
corr_buffer.set_elem({1, 1, 1, 1}, FloatType{0.774606, 0});
return T_corr;
}
Expand All @@ -57,8 +69,6 @@ TEST_CASE("UQ Driver") {
integrals::load_modules(mm);
integrals::set_defaults(mm);
REQUIRE(mm.count("UQ Driver"));
mm.copy_module("UQ Driver", "UQ w/analytic Error");
mm.change_submod("UQ w/analytic Error", "ERI Error", "Analytic Error");
mm.change_input("ERI4", "Threshold", 1.0e-6);

// Get basis set
Expand All @@ -76,14 +86,10 @@ TEST_CASE("UQ Driver") {
chemist::braket::BraKet braket(aos_squared, op, aos_squared);

// Call modules
auto T = mm.at("UQ Driver").run_as<test_pt>(braket);
auto T_corr = mm.at("UQ w/analytic Error").run_as<test_pt>(braket);
auto T = mm.at("UQ Driver").run_as<test_pt>(braket);

// std::cout << T << std::endl;
// std::cout << T_corr << std::endl;

// auto T_corr = corr_answer<float_type>(T);
// using tensorwrapper::operations::approximately_equal;
// REQUIRE(approximately_equal(T_corr, T, 1E-6));
auto T_corr = corr_answer<float_type>(T);
using tensorwrapper::operations::approximately_equal;
REQUIRE(approximately_equal(T_corr, T, 1E-6));
}
}
8 changes: 6 additions & 2 deletions tests/cxx/unit/integrals/testing/testing.hpp
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Expand Up @@ -88,10 +88,14 @@ inline auto h2_mos() {
return mos_type(simde::type::aos(h2_sto3g_basis_set()), std::move(c));
}

template<typename FloatType>
inline auto h2_density() {
using density_type = simde::type::decomposable_e_density;
typename density_type::value_type rho(
{{0.31980835, 0.31980835}, {0.31980835, 0.31980835}});
std::vector<FloatType> data{FloatType{0.31980835}, FloatType{0.31980835},
FloatType{0.31980835}, FloatType{0.31980835}};
tensorwrapper::shape::Smooth shape({2, 2});
tensorwrapper::buffer::Contiguous buffer(std::move(data), shape);
typename density_type::value_type rho(std::move(buffer), shape);
return density_type(rho, h2_mos());
}

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