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 |
|
candidate commit |
|
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¶
pyscf/tdscf/_lr_eig.py | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
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: