From cfc8a4eba2ab554f8d1669459e2a1f3786ac6466 Mon Sep 17 00:00:00 2001 From: SY Wang Date: Thu, 7 May 2026 21:34:27 +0800 Subject: [PATCH] Adjust regtests (#5147) --- tests/QS/regtest-gpw-4/N.inp | 3 +++ tests/QS/regtest-gpw-4/N_notfixedMM.inp | 3 +++ tests/QS/regtest-gpw-4/TEST_FILES.toml | 4 ++-- 3 files changed, 8 insertions(+), 2 deletions(-) diff --git a/tests/QS/regtest-gpw-4/N.inp b/tests/QS/regtest-gpw-4/N.inp index 5e086ae28b..7bb1364483 100644 --- a/tests/QS/regtest-gpw-4/N.inp +++ b/tests/QS/regtest-gpw-4/N.inp @@ -47,6 +47,9 @@ SCF_GUESS ATOMIC &MIXING ALPHA 0.4 + ALPHA_MAG 1.6 + BETA 1.0 + BETA_MAG 0.0 METHOD BROYDEN_MIXING NBROYDEN 8 &END MIXING diff --git a/tests/QS/regtest-gpw-4/N_notfixedMM.inp b/tests/QS/regtest-gpw-4/N_notfixedMM.inp index 5e086ae28b..7bb1364483 100644 --- a/tests/QS/regtest-gpw-4/N_notfixedMM.inp +++ b/tests/QS/regtest-gpw-4/N_notfixedMM.inp @@ -47,6 +47,9 @@ SCF_GUESS ATOMIC &MIXING ALPHA 0.4 + ALPHA_MAG 1.6 + BETA 1.0 + BETA_MAG 0.0 METHOD BROYDEN_MIXING NBROYDEN 8 &END MIXING diff --git a/tests/QS/regtest-gpw-4/TEST_FILES.toml b/tests/QS/regtest-gpw-4/TEST_FILES.toml index ac4401d180..54dbae1f6c 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES.toml +++ b/tests/QS/regtest-gpw-4/TEST_FILES.toml @@ -59,8 +59,8 @@ #multiple ddapc restraints "He3_multi_ddapc.inp" = [{matcher="E_total", tol=3e-09, ref=-7.58374882585469}] #many added MOS with LSD -"N.inp" = [{matcher="E_total", tol=2e-13, ref=-9.73919798338060}] -"N_notfixedMM.inp" = [{matcher="E_total", tol=2e-13, ref=-9.73919798338060}] +"N.inp" = [{matcher="E_total", tol=3e-09, ref=-9.73919922245225}] +"N_notfixedMM.inp" = [{matcher="E_total", tol=3e-09, ref=-9.73919922245225}] #new diagonalization "h2o-otdiag.inp" = [{matcher="E_total", tol=8e-13, ref=-17.09951347030604}] "h2o-diag.inp" = [{matcher="E_total", tol=6e-14, ref=-16.10105776251690}]