From e3caab8e45bc325dca49990c08330767099cd281 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 22 Mar 2024 21:12:33 +0100 Subject: [PATCH] Adjust 5 regtests --- tests/QS/regtest-bse/TEST_FILES | 2 +- tests/QS/regtest-nmr-6/TEST_FILES | 4 ++-- tests/QS/regtest-tddfpt-force-2/TEST_FILES | 2 +- tests/SE/regtest-3-3/H2O-4.inp | 4 ++-- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/tests/QS/regtest-bse/TEST_FILES b/tests/QS/regtest-bse/TEST_FILES index 9301e4979f..5f76abc899 100644 --- a/tests/QS/regtest-bse/TEST_FILES +++ b/tests/QS/regtest-bse/TEST_FILES @@ -1,3 +1,3 @@ -TDA_H2O_PBE.inp 109 1e-05 7.7697 +TDA_H2O_PBE.inp 109 2e-05 7.7697 BSE_H2O_PBE.inp 110 1e-05 7.7251 #EOF diff --git a/tests/QS/regtest-nmr-6/TEST_FILES b/tests/QS/regtest-nmr-6/TEST_FILES index 0b323f4beb..8bb85c8d25 100644 --- a/tests/QS/regtest-nmr-6/TEST_FILES +++ b/tests/QS/regtest-nmr-6/TEST_FILES @@ -15,8 +15,8 @@ no-gapw-4.inp 14 3e-01 no-gapw-5.inp 14 1e-03 16357.4 ch4-gapw-1-distributed.inp 14 2e-03 0.332896E+03 ch4-gapw-1-replicated.inp 14 2e-03 0.332896E+03 -no-gapw-1-distributed.inp 14 3.1e-02 1586.5600000000000 -no-gapw-1-replicated.inp 14 3.1e-02 1586.5600000000000 +no-gapw-1-distributed.inp 14 3.5e-02 1586.5600000000000 +no-gapw-1-replicated.inp 14 3.5e-02 1586.5600000000000 w2_qmmm-1.inp 14 8e-03 229.358 w2_qmmm-2.inp 14 2e-03 230.05799999999999 w2_qmmm-3.inp 14 4e-03 230.13999999999999 diff --git a/tests/QS/regtest-tddfpt-force-2/TEST_FILES b/tests/QS/regtest-tddfpt-force-2/TEST_FILES index 8840064cba..b1f4e83301 100644 --- a/tests/QS/regtest-tddfpt-force-2/TEST_FILES +++ b/tests/QS/regtest-tddfpt-force-2/TEST_FILES @@ -6,7 +6,7 @@ # h2o_f11.inp 1 5.0E-11 -17.08499356137981 h2o_f12.inp 1 5.0E-11 -17.23314438613115 -h2o_f13.inp 1 5.0E-10 -17.21133582312158 +h2o_f13.inp 1 8.0E-10 -17.21133582312158 h2o_f14.inp 1 5.0E-11 -17.07269324354837 h2o_f15.inp 1 5.0E-11 -17.18915026270191 h2o_f16.inp 1 5.0E-11 -17.18920549418680 diff --git a/tests/SE/regtest-3-3/H2O-4.inp b/tests/SE/regtest-3-3/H2O-4.inp index cf4ece8c96..9f84591bb8 100644 --- a/tests/SE/regtest-3-3/H2O-4.inp +++ b/tests/SE/regtest-3-3/H2O-4.inp @@ -25,7 +25,7 @@ &END SE &END QS &SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-8 MAX_SCF 40 SCF_GUESS ATOMIC &OT @@ -34,7 +34,7 @@ PRECONDITIONER FULL_SINGLE_INVERSE &END OT &OUTER_SCF - EPS_SCF 1.0E-6 + EPS_SCF 1.0E-8 MAX_SCF 5 &END OUTER_SCF &PRINT