Azam/feature/hardcoded biorthogonal coefficients #457
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…nal_coefficients' into azam/feature/hardcoded_biorthogonal_coefficients
…eature/hardcoded_biorthogonal_coefficients # Conflicts: # SeQuant/domain/mbpt/biorthogonalization.cpp
…eature/hardcoded_biorthogonal_coefficients
…eature/hardcoded_biorthogonal_coefficients
…se use computed ones
…coded(rational) and computed(double) coeffs
…ded_biorthogonal_coefficients' into azam/feature/hardcoded_biorthogonal_coefficients
…eature/hardcoded_biorthogonal_coefficients
…eature/hardcoded_biorthogonal_coefficients
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evaleev
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Jan 23, 2026
…nd backend-neutral code
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Pull request overview
This PR introduces hardcoded (exact) biorthogonalization coefficients and NNS projection weights to avoid numerical precision loss, and updates evaluation/tests to use the new NNS projection path.
Changes:
- Add hardcoded biorthogonal coefficient generation (ranks 1–5) with memoization fallback to computed coefficients for higher ranks.
- Introduce NNS projection weights (hardcoded up to rank 5, computed beyond) and TA/BTAS projection helpers.
- Update spintracing normalization behavior and adjust evaluation unit tests accordingly.
Reviewed changes
Copilot reviewed 9 out of 9 changed files in this pull request and generated 9 comments.
Show a summary per file
| File | Description |
|---|---|
SeQuant/domain/mbpt/biorthogonalization.hpp |
Declares hardcoded coefficient APIs, adds NNS projector weights + TA/BTAS projection helpers. |
SeQuant/domain/mbpt/biorthogonalization.cpp |
Implements hardcoded coefficient matrices, memoized coefficient selection, and computed NNS weights. |
SeQuant/domain/mbpt/spin.cpp |
Simplifies S normalization factor handling in closed_shell_CC_spintrace_v2. |
SeQuant/core/eval/result.hpp |
Removes Result-level NNS projection implementation (migrated out). |
SeQuant/core/eval/eval.hpp |
Removes EvalMode::BiorthogonalNNSProject and evaluate_biorthogonal_nns_project. |
tests/unit/test_eval_ta.cpp |
Updates TA evaluation to call the new NNS projection helper and adds rank-4 NNS test. |
tests/unit/test_eval_btas.cpp |
Updates BTAS evaluation to call the new NNS projection helper and adjusts permutation averaging. |
tests/unit/test_spin.cpp |
Updates comments/section naming reflecting new spintracing behavior. |
CMakeLists.txt |
Adds compile definitions for evaluation-related feature macros. |
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Comment on lines
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| auto memoize = []<typename T>(container::map<std::pair<std::size_t, double>, | ||
| std::optional<T>>& cache, | ||
| std::mutex& mutex, std::condition_variable& cv, | ||
| std::pair<std::size_t, double> key, | ||
| auto compute_fn) -> const T& { | ||
| { | ||
| std::unique_lock<std::mutex> lock(mutex); | ||
| auto [it, inserted] = cache.try_emplace(key, std::nullopt); | ||
| if (!inserted) { | ||
| cv.wait(lock, [&] { return it->second.has_value(); }); | ||
| return it->second.value(); | ||
| } | ||
| } | ||
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| T result = compute_fn(); | ||
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| { | ||
| std::lock_guard<std::mutex> lock(mutex); | ||
| cache[key] = std::move(result); | ||
| cv.notify_all(); | ||
| return cache[key].value(); | ||
| } |
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The local memoize helper can deadlock if compute_fn throws: the inserted cache entry stays std::nullopt and any concurrent callers will wait forever on the condition_variable. Add exception handling to ensure the cache is updated/erased and cv.notify_all() is called on failure.
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| static std::mutex cache_mutex; | ||
| static std::condition_variable cache_cv; | ||
| static container::map<CacheKey, CacheValue> cache; | ||
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| CacheKey key{n_particles, threshold}; | ||
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| { | ||
| std::unique_lock<std::mutex> lock(cache_mutex); | ||
| auto [it, inserted] = cache.try_emplace(key, std::nullopt); | ||
| if (!inserted) { | ||
| cache_cv.wait(lock, [&] { return it->second.has_value(); }); | ||
| return it->second.value(); | ||
| } | ||
| } |
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nns_projection_weights memoization can deadlock: if computing coefficients throws, the cache entry remains std::nullopt and any waiting threads will block forever. Consider storing an exception state (e.g., std::exception_ptr) or erasing the key and notifying in a catch block so waiters don’t hang.
…eval-backends `SQ/eval` backends reorganization
evaleev
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This branch provides hardcoded biorthgonal and nns coefficients