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Pull request overview
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Adds a dense CI diagonalization path (and a single-determinant fast path) for the MACIS CAS implementation, plus tests that exercise both the dense and iterative solver routes.
Changes:
- Add dense diagonalization for small determinant spaces and a trivial branch for
dets.size() == 1inmacis_cas. - Introduce
iterative_solver_dimension_cutoffas a tunable setting with a default of 2000. - Add tests for the single-determinant CAS edge case, forced-iterative FCI, and the new setting default/override.
Reviewed changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 5 comments.
| File | Description |
|---|---|
cpp/src/qdk/chemistry/algorithms/microsoft/macis_cas.cpp |
Adds dense vs iterative solver branching and a single-determinant shortcut. |
cpp/include/qdk/chemistry/algorithms/mc.hpp |
Defines the new iterative_solver_dimension_cutoff setting and default. |
cpp/tests/test_mc.cpp |
Adds regression tests covering the new solver paths and setting behavior. |
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📊 Coverage Summary
Detailed Coverage ReportsC++ Coverage DetailsPython Coverage DetailsPybind11 Coverage Details |
…sistent, update tests and examples
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Pull request overview
Copilot reviewed 15 out of 15 changed files in this pull request and generated 7 comments.
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Pull request overview
Copilot reviewed 17 out of 17 changed files in this pull request and generated 3 comments.
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