Adjust 5 regtests

cp2k · Mar 22, 2024 · e3caab8 · e3caab8
1 parent 05e7fda
commit e3caab8
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Showing 4 changed files with 6 additions and 6 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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