Add stabilized SCF#520
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MarcoEckhoff
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Jun 8, 2026
MarcoEckhoff
reviewed
Jun 8, 2026
MarcoEckhoff
reviewed
Jun 8, 2026
MarcoEckhoff
reviewed
Jun 8, 2026
nabbelbabbel
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ConradJohnston,
RushiGong and
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Pull request overview
Adds a new “stabilized SCF” solver implementation that wraps a standard SCF run with stability analysis and iterative reruns, exposed for both the native QDK backend and the PySCF plugin, with accompanying docs and tests.
Changes:
- Register and expose a new native
qdk_stabilizedSCF solver (plus aliases) in C++ and Python bindings. - Add a new PySCF plugin solver
pyscf_stabilizedthat uses PySCF’smf.stability(...)workflow to rerun unstable solutions. - Extend unit tests and user documentation to cover the new stabilized solver variants.
Reviewed changes
Copilot reviewed 15 out of 15 changed files in this pull request and generated 5 comments.
Show a summary per file
| File | Description |
|---|---|
| python/tests/test_scf.py | Validates new factory names/aliases and adds a passthrough run test for qdk_stabilized. |
| python/tests/test_pyscf_plugin.py | Asserts registration/creation and default settings for pyscf_stabilized. |
| python/src/qdk_chemistry/plugins/pyscf/scf_solver.py | Refactors PySCF SCF run into helper methods and adds PyscfStabilizedScfSolver + settings. |
| python/src/qdk_chemistry/plugins/pyscf/init.py | Registers the new PySCF stabilized solver in the plugin loader. |
| python/src/qdk_chemistry/algorithms/scf_solver.py | Re-exports the new QdkStabilizedScfSolver binding. |
| python/src/qdk_chemistry/algorithms/init.py | Exposes QdkStabilizedScfSolver from the algorithms package. |
| python/src/pybind11/algorithms/scf.cpp | Binds QdkStabilizedScfSolver to Python. |
| docs/source/user/comprehensive/algorithms/stability_checker.rst | Points users to the new stabilized SCF workflows. |
| docs/source/user/comprehensive/algorithms/scf_solver.rst | Documents qdk_stabilized and pyscf_stabilized factory names and usage. |
| docs/source/_static/examples/python/scf_solver.py | Updates example output expectations for available SCF solver names. |
| cpp/tests/test_scf.cpp | Updates factory expectations and adds tests for stabilized SCF behavior. |
| cpp/src/qdk/chemistry/algorithms/scf.cpp | Registers the stabilized SCF solver as a default factory instance. |
| cpp/src/qdk/chemistry/algorithms/microsoft/stabilized_scf.hpp | Declares the native stabilized SCF solver and settings. |
| cpp/src/qdk/chemistry/algorithms/microsoft/stabilized_scf.cpp | Implements the stabilized SCF workflow (stability check → orbital rotation → rerun). |
| cpp/src/qdk/chemistry/algorithms/microsoft/CMakeLists.txt | Adds the new stabilized SCF source file to the build. |
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📊 Coverage Summary
Detailed Coverage ReportsC++ Coverage DetailsPython Coverage DetailsPybind11 Coverage Details |
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Adds single algorithm stabilized SCF implementation for