Iteration 0007 — c1e86bf88a7c (accepted) ======================================== GitHub commit: `c1e86bf88a7c `_ Published branch: `fermilink-optimize/pyscf-davidson `_ Change summary -------------- Limit symmetric `_lr_eig.eigh` residual and preconditioner candidate generation to requested target roots Acceptance rationale -------------------- Primary metric improved 15.6% vs incumbent with correctness passing and no hard-reject or forbidden-path condition. Guardrails & metrics -------------------- +------------------+--------------------------------------------------------------------------------------------+ | field | value | +==================+============================================================================================+ | decision | ACCEPTED | +------------------+--------------------------------------------------------------------------------------------+ | correctness | ok | +------------------+--------------------------------------------------------------------------------------------+ | correctness mode | field_tolerances | +------------------+--------------------------------------------------------------------------------------------+ | hard reject | no | +------------------+--------------------------------------------------------------------------------------------+ | guardrail errors | 0 | +------------------+--------------------------------------------------------------------------------------------+ | incumbent commit | `7612d6ba4e26 `_ | +------------------+--------------------------------------------------------------------------------------------+ | candidate commit | `c1e86bf88a7c `_ | +------------------+--------------------------------------------------------------------------------------------+ | incumbent metric | 37.4126 | +------------------+--------------------------------------------------------------------------------------------+ | candidate metric | 31.5845 | +------------------+--------------------------------------------------------------------------------------------+ | baseline metric | 128.753 | +------------------+--------------------------------------------------------------------------------------------+ | Δ vs incumbent | +15.578% (lower-is-better sign) | +------------------+--------------------------------------------------------------------------------------------+ | changed files | pyscf/tdscf/_lr_eig.py | +------------------+--------------------------------------------------------------------------------------------+ Diffstat -------- .. code-block:: text pyscf/tdscf/_lr_eig.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) Diff ---- :download:`download full diff <_diffs/iter_0007_c1e86bf88a7c.diff>` .. code-block:: diff diff --git a/pyscf/tdscf/_lr_eig.py b/pyscf/tdscf/_lr_eig.py index 328c17319..41206dead 100644 --- a/pyscf/tdscf/_lr_eig.py +++ b/pyscf/tdscf/_lr_eig.py @@ -174,7 +174,7 @@ def eigh(aop, x0, precond, tol_residual=1e-5, lindep=1e-12, nroots=1, if x0sym is not None: xs_ir = xs_ir[:row0] - t_size = max(nroots, max_space-len(xs)) + t_size = min(nroots, len(xs)) xt = -w[:t_size,None] * xs[:t_size] xt += ax[:t_size] if x0sym is not None: .. _iter-0007-page-head-c1e86bf88a7c: https://github.com/skilled-scipkg/pyscf/commit/c1e86bf88a7c .. _iter-0007-guardrails-incumbent-7612d6ba4e26c619e3d8b59a8862dea35e62a00d: https://github.com/skilled-scipkg/pyscf/commit/7612d6ba4e26c619e3d8b59a8862dea35e62a00d .. _iter-0007-guardrails-candidate-c1e86bf88a7c6a1869e07db4610aac679be74c73: https://github.com/skilled-scipkg/pyscf/commit/c1e86bf88a7c6a1869e07db4610aac679be74c73