Iteration 0010 — 64da7449ef1c (accepted) ======================================== GitHub commit: `64da7449ef1c `_ Published branch: `fermilink-optimize/pyscf-davidson `_ Change summary -------------- Add a 0.05 Hartree real_eig correction preconditioner spectral shift to reduce late-cycle B3LYP TDDFT response work Acceptance rationale -------------------- Primary metric improved 4.96% 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 | `c1e86bf88a7c `_ | +------------------+--------------------------------------------------------------------------------------------+ | candidate commit | `64da7449ef1c `_ | +------------------+--------------------------------------------------------------------------------------------+ | incumbent metric | 31.5845 | +------------------+--------------------------------------------------------------------------------------------+ | candidate metric | 30.0181 | +------------------+--------------------------------------------------------------------------------------------+ | baseline metric | 128.753 | +------------------+--------------------------------------------------------------------------------------------+ | Δ vs incumbent | +4.960% (lower-is-better sign) | +------------------+--------------------------------------------------------------------------------------------+ | changed files | pyscf/tdscf/_lr_eig.py | +------------------+--------------------------------------------------------------------------------------------+ Diffstat -------- .. code-block:: text pyscf/tdscf/_lr_eig.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) Diff ---- :download:`download full diff <_diffs/iter_0010_64da7449ef1c.diff>` .. code-block:: diff diff --git a/pyscf/tdscf/_lr_eig.py b/pyscf/tdscf/_lr_eig.py index 41206dead..0937fed8f 100644 --- a/pyscf/tdscf/_lr_eig.py +++ b/pyscf/tdscf/_lr_eig.py @@ -694,7 +694,8 @@ def real_eig(aop, x0, precond, tol_residual=1e-5, nroots=1, x0sym=None, pick=Non break r_index = r_norms > tol_residual - XY_new = precond(np.vstack([R_x[:,r_index], -R_y[:,r_index]]).T, w[r_index]) + XY_new = precond(np.vstack([R_x[:,r_index], -R_y[:,r_index]]).T, + w[r_index] + 5e-2) X_new = XY_new[:,:A_size].T Y_new = XY_new[:,A_size:].T if x0sym is None: .. _iter-0010-page-head-64da7449ef1c: https://github.com/skilled-scipkg/pyscf/commit/64da7449ef1c .. _iter-0010-guardrails-incumbent-c1e86bf88a7c6a1869e07db4610aac679be74c73: https://github.com/skilled-scipkg/pyscf/commit/c1e86bf88a7c6a1869e07db4610aac679be74c73 .. _iter-0010-guardrails-candidate-64da7449ef1ca3c6e649efc7b8dba9823eb3eff2: https://github.com/skilled-scipkg/pyscf/commit/64da7449ef1ca3c6e649efc7b8dba9823eb3eff2