feat: add solve_poisson_robust (Split 1) and tests#319
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Pull request overview
This PR adds a new “Split 1 + BVP” robust Poisson solver (solve_poisson_robust) that subtracts an analytical, pre-fitted Gaussian “core” density before solving the smoother residual numerically, then re-adds the analytical core potential.
Changes:
- Added
solve_poisson_robust()implementing the Split-1-Plus-Solve pipeline for improved stability on cusp-like densities. - Added a new test suite covering accuracy on Gaussian densities, stability on sharp/negative densities, and error handling for unsupported elements.
- Exposed the new solver via the package
gridtop-level import.
Reviewed changes
Copilot reviewed 3 out of 3 changed files in this pull request and generated 3 comments.
| File | Description |
|---|---|
src/grid/robust_poisson.py |
Implements Split-1 core subtraction + solve_poisson_bvp residual solve and returns a total-potential callable. |
src/grid/tests/test_robust_poisson.py |
Adds tests validating correctness/stability and basic API behavior for the new solver. |
src/grid/__init__.py |
Re-exports the robust Poisson solver from the top-level package. |
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the suggestions given by copilot was valid to some extend . and changes were made accordingly , do check in the updated pr |
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@marco-2023 @PaulWAyers
This PR implements
solve_poisson_robust()insrc/grid/robust_poisson.py, introducing the Split-1-Plus-Solve pipeline for a more robust electrostatic potential calculation. Related to #288. The solver improves on the plainsolve_poisson_bvp()by pre subtracting the sharp nuclear core density before passing the residual to the BVP solver.Pipeline:
No new external dependencies introduced.