RI-HFX| adjust regtests

cp2k · Oct 28, 2021 · 592eca0 · 592eca0
1 parent 8d234eb
commit 592eca0
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Showing 3 changed files with 5 additions and 4 deletions.
diff --git a/tests/QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp b/tests/QS/regtest-hfx-ri-2/H2O-pbe0-stress-truncated.inp
@@ -10,7 +10,7 @@
         POTENTIAL_FILE_NAME POTENTIAL_UZH
         AUTO_BASIS RI_HFX SMALL
         &MGRID
-            CUTOFF 200
+            CUTOFF 300
             REL_CUTOFF 30
         &END MGRID
         &QS
@@ -31,10 +31,11 @@
             &HF
                 FRACTION 0.25
                 &RI
+                   EPS_FILTER 1.0E-12
                 &END
                 &INTERACTION_POTENTIAL
                    POTENTIAL_TYPE TRUNCATED
-                   CUTOFF_RADIUS 2.0
+                   CUTOFF_RADIUS 2.5
                 &END
             &END
         &END XC

diff --git a/tests/QS/regtest-hfx-ri-2/TEST_FILES b/tests/QS/regtest-hfx-ri-2/TEST_FILES
@@ -4,6 +4,6 @@ CH-hfx-ri-mo.inp                                       11    1.0E-9
 Ne-hfx-pbc-metric-rho.inp                              11    1.0E-9            -633.525916555354343
 Ne-hfx-pbc-metric-mo.inp                               11    1.0E-9            -632.285120513072002
 CH3-b3lyp-ADMM.inp                                     11    1.0E-9              -7.413742783916254
-H2O-pbe0-stress-truncated.inp                          31    1.0E-9               2.01366131588E-01
+H2O-pbe0-stress-truncated.inp                          31    1.0E-8               2.87435729283E-01
 H2O-hfx-stress-identity.inp                            31    1.0E-8               6.44733085405E-02
 #EOF
diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES
@@ -7,6 +7,6 @@ CH_dyn_screen.inp                                     11      2e-04
 MOM_MP2_geoopt.inp                                    11      2e-06            -13.969926262647746
 H2O_MD_mme.inp                                        11      1e-10            -17.056807598425291
 H2_MP2_debug.inp                                      11      1e-10             -1.146241031776471
-H2O_grad_ri-hfx.inp                                   11      1e-10            -16.763446635150810
+H2O_grad_ri-hfx.inp                                   11      5e-09            -16.763446635150810
 O2_dyn_ri-hfx.inp                                     11      1e-10            -31.518462685646885
 #EOF