Adjust regtests

cp2k · Oct 25, 2021 · 32b7dab · 32b7dab
1 parent 7afab96
commit 32b7dab
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Showing 2 changed files with 7 additions and 11 deletions.
diff --git a/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp b/tests/QS/regtest-ec/H2_H2O_KSKGeH_MO_an.inp
@@ -88,17 +88,13 @@
       H   2.000000   -2.500000    0.000000 H2
     &END COORD
     &KIND H
-      !BASIS_SET  SZV-GTH
-      !BASIS_SET  HARRIS SZV-GTH
-      BASIS_SET  DZV-GTH
-      BASIS_SET  HARRIS DZV-GTH
+      BASIS_SET  DZVP-GTH
+      BASIS_SET  HARRIS DZVP-GTH
       POTENTIAL  GTH-PADE-q1
     &END KIND
     &KIND O
       BASIS_SET  DZVP-GTH
       BASIS_SET  HARRIS DZVP-GTH
-      !BASIS_SET  SZV-GTH
-      !BASIS_SET  HARRIS SZV-GTH
       POTENTIAL  GTH-PADE-q6
     &END KIND
     &TOPOLOGY

diff --git a/tests/QS/regtest-ec/TEST_FILES b/tests/QS/regtest-ec/TEST_FILES
@@ -32,18 +32,18 @@ N2_ec.inp                                             11      1e-08
 # FORCES: KS + Harris (Diag) + MO solver
 H2O_ec.inp                                            11      1e-08                 -17.2629537942
 # FORCES KS + KG embed + Harris (TRS4) + AO solver
-H2_H2O_KSKGeH_AO_grad.inp                             72      1E-08                     0.01991310 
+H2_H2O_KSKGeH_AO_grad.inp                             72      1E-06                     0.01991310 
 # FORCES KS + KG embed + Harris (TRS4) + MO solver
-H2_H2O_KSKGeH_MO_grad.inp                             72      1E-08                     0.02066929 
+H2_H2O_KSKGeH_MO_grad.inp                             72      1E-06                     0.02066929 
 # FORCES KS + KG atomic + Harris (TRS4) + AO solver
-H2_H2O_LSKGaH_AO_grad.inp                             72      1E-08                     0.24253827
+H2_H2O_LSKGaH_AO_grad.inp                             72      1E-06                     0.24253827
 # FORCES KS + KG atomic + Harris (TRS4) + MO solver
-H2_H2O_LSKGaH_MO_grad.inp                             72      1E-08                     0.24256217
+H2_H2O_LSKGaH_MO_grad.inp                             72      1E-06                     0.24256217
 #
 # STRESS: KS + KG embed  + Harris (TRS4) + AO solver
 H2_H2O_KSKGeH_AO_an.inp                               31      1e-05              1.95042985060E+02
 # STRESS: KS + KG embed  + Harris (TRS4) + MO solver
-H2_H2O_KSKGeH_MO_an.inp                               31      1e-05              8.63165126553E+00
+H2_H2O_KSKGeH_MO_an.inp                               31      1e-05             -9.06100773653E-01
 # STRESS: LS + KG atomic + Harris (TRS4) + AO solver
 H2_H2O_LSKGaH_AO_an.inp                               31      1e-05              1.49007996537E+02
 # STRESS: LS + KG atomic + Harris (TRS4) + MO solver