⚡ Bolt: [Optimization in static_susceptibility to avoid O(N^3) matmul]#77
Conversation
…cation by using `np.einsum` to extract the diagonal of A^2 in O(N^2) time, and change `np.sum` elementwise multiply to `np.dot` to avoid temporary allocations. Co-authored-by: makskliczkowski <48489493+makskliczkowski@users.noreply.github.com>
|
👋 Jules, reporting for duty! I'm here to lend a hand with this pull request. When you start a review, I'll add a 👀 emoji to each comment to let you know I've read it. I'll focus on feedback directed at me and will do my best to stay out of conversations between you and other bots or reviewers to keep the noise down. I'll push a commit with your requested changes shortly after. Please note there might be a delay between these steps, but rest assured I'm on the job! For more direct control, you can switch me to Reactive Mode. When this mode is on, I will only act on comments where you specifically mention me with New to Jules? Learn more at jules.google/docs. For security, I will only act on instructions from the user who triggered this task. |
💡 What:
Optimized the finite-temperature calculation in
static_susceptibility(located inphysics/response/susceptibility.py). Replaced a full matrix multiplication (A_q_eigen @ A_q_eigen) used to find the squared operator diagonal with an efficient extraction vianp.einsum('ij,ji->i', A_q_eigen, A_q_eigen). In addition, replacednp.sumarray multiplications withnp.dotto avoid extra memory allocations.🎯 Why:$O(N^3)$ computational cost and a significant memory footprint, only to instantly discard all non-diagonal elements. Evaluating this diagonal directly drops the time complexity to $O(N^2)$ and removes the large intermediate allocation, which is a massive performance bottleneck for physical systems with large Hilbert spaces.
The original implementation calculated a full matrix product to get
A2_eigen, an operation with📊 Impact:
🔬 Measurement:
Run a finite temperature static susceptibility calculation on large matrices (N > 2000). The
pytestsuite tests also continue to pass smoothly showing that correctness is intact.PR created automatically by Jules for task 10149347116088246726 started by @makskliczkowski