Skip to content

add ability to use tolerance as estimate #160

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
ryanmrichard merged 1 commit into from
Mar 24, 2026
Merged

add ability to use tolerance as estimate #160

Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
23 changes: 14 additions & 9 deletions src/integrals/libint/primitive_error_model.cpp
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -26,7 +26,8 @@ const auto desc = "Compute uncertainty estimates for ERI4 integrals";
// Sums contributions Q_abQ_cd when Q_ab or Q_cd is below tol
template<typename ShellsType, typename OffsetTypes, typename TensorType>
auto shell_block_error(ShellsType&& shells, OffsetTypes&& prim_offsets,
TensorType&& K_ab, TensorType&& K_cd, double tol) {
TensorType&& K_ab, TensorType&& K_cd, double tol,
bool use_tol) {
// Get the number of primitives in each shell
const auto n_prim0 = shells[0].n_primitives();
const auto n_prim1 = shells[1].n_primitives();
Expand Down Expand Up @@ -72,7 +73,10 @@ auto shell_block_error(ShellsType&& shells, OffsetTypes&& prim_offsets,

// If either was neglected we pick up an error Q_01 * Q_23
if(K_01_neglected || K_23_neglected || prod_neglected) {
error += tol;
if(use_tol)
error += tol;
else
error += K_01_mag * K_23_mag;
}
} // End loop over prim[3]
} // End loop over prim[2]
Expand Down Expand Up @@ -129,15 +133,16 @@ MODULE_CTOR(PrimitiveErrorModel) {
add_submodule<pair_estimator_pt>("Black Box Primitive Pair Estimator")
.set_description("The module used to estimate the contributions of "
"primitive pairs to the overall integral values");
add_input<bool>("Use Tol").set_default(true);
}

MODULE_RUN(PrimitiveErrorModel) {
const auto& [braket, tol] = pt::unwrap_inputs(inputs);

const auto bra0 = braket.bra().first.ao_basis_set();
const auto bra1 = braket.bra().second.ao_basis_set();
const auto ket0 = braket.ket().first.ao_basis_set();
const auto ket1 = braket.ket().second.ao_basis_set();
const auto use_tol = inputs.at("Use Tol").value<bool>();
const auto bra0 = braket.bra().first.ao_basis_set();
const auto bra1 = braket.bra().second.ao_basis_set();
const auto ket0 = braket.ket().first.ao_basis_set();
const auto ket1 = braket.ket().second.ao_basis_set();

// Get the K_ab and K_cd tensors (used to determine which primitives are
// neglected)
Expand Down Expand Up @@ -192,8 +197,8 @@ MODULE_RUN(PrimitiveErrorModel) {
for(shell_i[3] = 0; shell_i[3] < n_shells[3]; ++shell_i[3]) {
shells[3] = ket1.shell(shell_i[3]);

auto shell_error =
shell_block_error(shells, prim_offset, K_ab, K_cd, tol);
auto shell_error = shell_block_error(
shells, prim_offset, K_ab, K_cd, tol, use_tol);
fill_ao_block(shells, ao_offsets, buffer, shell_error);

prim_offset[3] += shells[3].n_primitives();
Expand Down
Loading