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Adds TaylorModel #171

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Merged
ryanmrichard merged 2 commits into from
Aug 12, 2026
Merged

Adds TaylorModel #171

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5c62234
adds taylor model
ryanmrichard Aug 11, 2026
4dfb8a4
missed one
ryanmrichard Aug 11, 2026
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3 changes: 3 additions & 0 deletions cxx/src/integrals/ao_integrals/uq_atom_symm_blocked_driver.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -339,6 +339,9 @@ MODULE_RUN(UQAtomSymmBlockedDriver) {
Kernel<tensorwrapper::types::thresholded_affine_type> k(shape, aos,
mean);
t_w_error = visit_contiguous_buffer(k, t_buffer, e_buffer);
} else if(uq_type == "taylor model") {
Kernel<tensorwrapper::types::taylor_model_type> k(shape, aos, mean);
t_w_error = visit_contiguous_buffer(k, t_buffer, e_buffer);
} else {
throw std::runtime_error(
"integrals::ao_integrals::UQAtomSymmBlockedDriver: Invalid UQ type "
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3 changes: 3 additions & 0 deletions cxx/src/integrals/ao_integrals/uq_driver.cpp
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Expand Up @@ -145,6 +145,9 @@ MODULE_RUN(UQDriver) {
} else if(uq_type == "thresholded affine") {
Kernel<tensorwrapper::types::thresholded_affine_type> k(shape, mean);
t_w_error = visit_contiguous_buffer(k, t_buffer, error_buffer);
} else if(uq_type == "taylor model") {
Kernel<tensorwrapper::types::taylor_model_type> k(shape, mean);
t_w_error = visit_contiguous_buffer(k, t_buffer, error_buffer);
} else {
throw std::runtime_error(
"integrals::ao_integrals::UQDriver: Invalid UQ type name " + uq_type);
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5 changes: 5 additions & 0 deletions cxx/src/integrals/libint/libint.cpp
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Expand Up @@ -65,6 +65,11 @@ TEMPLATED_MODULE_RUN(Libint, BraKetType) {
tensorwrapper::types::thresholded_affine_type<float_type>;
t = detail_::fill_tensor<N, thresholded_affine_type>(basis_sets, op, rv,
thresh);
} else if(uq_type == "taylor model") {
using taylor_model_type =
tensorwrapper::types::taylor_model_type<float_type>;
t = detail_::fill_tensor<N, taylor_model_type>(basis_sets, op, rv,
thresh);
} else {
throw std::runtime_error(
"integrals::libint::Libint: Invalid UQ type name " + uq_type);
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6 changes: 5 additions & 1 deletion tests/cxx/unit/integrals/ao_integrals/test_uq_atom_symm_blocked_driver.cpp
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Expand Up @@ -105,7 +105,8 @@ auto corr_answer_no_mean(const simde::type::tensor& T,
using uq_types =
std::tuple<tensorwrapper::types::interval_type<double>,
tensorwrapper::types::affine_type<double>,
tensorwrapper::types::thresholded_affine_type<double>>;
tensorwrapper::types::thresholded_affine_type<double>,
tensorwrapper::types::taylor_model_type<double>>;
TEMPLATE_LIST_TEST_CASE("UQ Atom Symm Blocked Driver", "", uq_types) {
using float_type = TestType;
using test_pt = simde::ERI4;
Expand Down Expand Up @@ -145,6 +146,9 @@ TEMPLATE_LIST_TEST_CASE("UQ Atom Symm Blocked Driver", "", uq_types) {
} else if constexpr(tensorwrapper::types::is_thresholded_affine_v<
float_type>) {
return "thresholded affine";
} else if constexpr(tensorwrapper::types::is_taylor_model_v<
float_type>) {
return "taylor model";
} else {
return ""; // Won't be used because of static assert below.
}
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6 changes: 5 additions & 1 deletion tests/cxx/unit/integrals/ao_integrals/test_uq_driver.cpp
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Expand Up @@ -162,7 +162,8 @@ auto corr_geometric_mean_answer(const simde::type::tensor& T) {
using uq_types =
std::tuple<tensorwrapper::types::udouble,
tensorwrapper::types::interval_type<double>,
tensorwrapper::types::thresholded_affine_type<double>>;
tensorwrapper::types::thresholded_affine_type<double>,
tensorwrapper::types::taylor_model_type<double>>;
TEMPLATE_LIST_TEST_CASE("UQ Driver", "", uq_types) {
using float_type = TestType;
using test_pt = simde::ERI4;
Expand Down Expand Up @@ -199,6 +200,9 @@ TEMPLATE_LIST_TEST_CASE("UQ Driver", "", uq_types) {
} else if constexpr(tensorwrapper::types::is_thresholded_affine_v<
float_type>) {
return "thresholded affine";
} else if constexpr(tensorwrapper::types::is_taylor_model_v<
float_type>) {
return "taylor model";
} else {
return ""; // Won't be used because of static assert below.
}
Expand Down
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