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Pull request overview
Adds configurable pre-screening and ERI screening thresholds to the native (C++) SCF and Cholesky Hamiltonian construction paths, with corresponding documentation updates.
Changes:
- Introduces
shell_pair_threshold(overlap-based shell-pair pre-screening) and wires it through SCF settings/config into the Libint2 direct ERI implementation. - Uses configurable
eri_threshold(instead of hardcoded machine epsilon) for Schwarz-based screening in Libint2 direct J/K builds, quarter transforms, and Cholesky decomposition ERI evaluation. - Updates user docs and logging to reflect the new/renamed thresholds.
Reviewed changes
Copilot reviewed 12 out of 12 changed files in this pull request and generated 5 comments.
Show a summary per file
| File | Description |
|---|---|
| docs/source/user/comprehensive/algorithms/scf_solver.rst | Documents shell_pair_threshold and clarifies eri_threshold wording in SCF settings table |
| docs/source/user/comprehensive/algorithms/hamiltonian_constructor.rst | Documents eri_threshold for the Cholesky Hamiltonian constructor settings |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf/src/scf/scf_impl.cpp | Logs both eri_threshold and shell_pair_threshold during SCF initialization |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf/src/eri/LIBINT2_DIRECT/libint2_direct.h | Extends LIBINT2_DIRECT constructor to accept the new thresholds |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf/src/eri/LIBINT2_DIRECT/libint2_direct.cpp | Implements shell-pair pre-screening threshold and applies eri_threshold to screening decisions |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf/src/eri/eri.cpp | Passes thresholds from SCFConfig into LIBINT2_DIRECT construction |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/util/int1e.h | Updates comment wording to “overlap-based” pre-screening |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf/include/qdk/chemistry/scf/core/scf.h | Adds shell_pair_threshold to ERIConfig |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf.hpp | Adds shell_pair_threshold to public SCF settings defaults/constraints |
| cpp/src/qdk/chemistry/algorithms/microsoft/scf.cpp | Plumbs shell_pair_threshold from settings into SCFConfig |
| cpp/src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.hpp | Adds eri_threshold setting for Cholesky Hamiltonian constructor |
| cpp/src/qdk/chemistry/algorithms/microsoft/cholesky_hamiltonian.cpp | Applies configurable eri_threshold to Schwarz screening during Cholesky vector construction |
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| bool use_atomics, double eri_threshold, | ||
| double shell_pair_threshold) | ||
| : ERI(scf_orbital_type, eri_threshold, basis_set, _mpi), | ||
| eri_impl_(libint2::direct::ERI::make_libint2_direct_eri( | ||
| scf_orbital_type == SCFOrbitalType::Restricted ? 1 : 2, basis_set, | ||
| use_atomics)) { | ||
| use_atomics, shell_pair_threshold, eri_threshold)) { |
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| } | ||
| ms_scf_config->eri.use_atomics = _settings->get<bool>("eri_use_atomics"); | ||
| ms_scf_config->eri.shell_pair_threshold = | ||
| _settings->get<double>("shell_pair_threshold"); | ||
| ms_scf_config->k_eri = ms_scf_config->eri; |
| // Use Cholesky Decomposition | ||
| double cholesky_tol = _settings->get<double>("cholesky_tolerance"); | ||
| double eri_tol = _settings->get<double>("eri_threshold"); | ||
|
|
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| * @param eri_threshold ERI screening threshold for skipping negligible | ||
| * shell quartets during J/K builds (default: 1e-10) |
| * - ``shell_pair_threshold`` | ||
| - float | ||
| - ``1e-12`` | ||
| - Overlap-based shell pair pre-screening threshold. Shell pairs with overlap norm below this value are excluded. |
📊 Coverage Summary
Detailed Coverage ReportsC++ Coverage DetailsPython Coverage DetailsPybind11 Coverage Details |
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Resolves issue #326