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Adds More Unit Tests #60

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Merged
ryanmrichard merged 2 commits into from
Mar 2, 2026
Merged

Adds More Unit Tests #60

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4539a72
adds_tests
ryanmrichard Mar 2, 2026
e2937b9
adds more tests
ryanmrichard Mar 2, 2026
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36 changes: 36 additions & 0 deletions tests/cxx/integration_tests/driver/scf_driver.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -26,11 +26,23 @@ TEMPLATE_LIST_TEST_CASE("SCFDriver", "", test_scf::float_types) {
tensorwrapper::shape::Smooth shape_corr{};
auto pcorr = make_contiguous<float_type>(shape_corr);

SECTION("He") {
auto he = test_scf::make_he<simde::type::chemical_system>();
auto aos = test_scf::he_aos().ao_basis_set();

// Correct energy is validated against Psi4
pcorr.set_elem({}, float_type{-2.8077839566141960});
simde::type::tensor corr(shape_corr, std::move(pcorr));
const auto e = mm.template run_as<pt>("SCF Driver", aos, he);
REQUIRE(approximately_equal(corr, e, 1E-6));
}

SECTION("H2") {
auto h2 = test_scf::make_h2<simde::type::chemical_system>();
auto aos = test_scf::h2_aos().ao_basis_set();

SECTION("SCF") {
// Correct energy is validated against Psi4
pcorr.set_elem({}, float_type{-1.1167592336});
simde::type::tensor corr(shape_corr, std::move(pcorr));
const auto e = mm.template run_as<pt>("SCF Driver", aos, h2);
Expand All @@ -56,6 +68,7 @@ TEMPLATE_LIST_TEST_CASE("SCFDriver", "", test_scf::float_types) {
}

SECTION("H2 Dimer") {
// Correct energy is validated against Psi4
simde::type::nucleus h0("H", 1ul, 1836.15, 0.0, 0.0, 0.0);
simde::type::nucleus h1("H", 1ul, 1836.15, 0.0, 0.0, 1.39839);
simde::type::nucleus h2("H", 1ul, 1836.15, 0.0, 0.0, 4.39839);
Expand All @@ -70,4 +83,27 @@ TEMPLATE_LIST_TEST_CASE("SCFDriver", "", test_scf::float_types) {
simde::type::tensor corr(shape_corr, std::move(pcorr));
REQUIRE(approximately_equal(corr, e, 1E-6));
}

SECTION("Water") {
using atom_t = simde::type::atom;
using molecule_t = simde::type::molecule;
const auto a2b = 1.8897259886; // Angstroms to bohrs
const auto H_mass = 1822.877; // Hydrogen mass in atomic units
const auto O_mass = 29166.037; // Oxygen mass in atomic units
atom_t H0("H", 1ul, H_mass, -1.958940 * a2b, -0.032063 * a2b,
0.725554 * a2b);
atom_t H1("H", 1ul, H_mass, -0.607485 * a2b, 0.010955 * a2b,
0.056172 * a2b);
atom_t O0("O", 8ul, O_mass, -1.538963 * a2b, 0.004548 * a2b,
-0.117331 * a2b);
molecule_t water{H0, H1, O0};
auto aos =
mm.template run_as<simde::MolecularBasisSet>("STO-3G", water);

simde::type::chemical_system water_cs(water);
auto e = mm.template run_as<pt>("SCF Driver", aos, water_cs);
pcorr.set_elem({}, float_type{-74.9602586404361944});
simde::type::tensor corr(shape_corr, std::move(pcorr));
REQUIRE(approximately_equal(corr, e, 1E-6));
}
}