XAS_TDP| Fix pbc-shortrange regtest to include proper physics

(previously no long-range LDA_X)
cp2k · Nov 7, 2019 · 1560e87 · 1560e87
1 parent 64a9971
commit 1560e87
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Showing 2 changed files with 7 additions and 2 deletions.
diff --git a/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp b/tests/QS/regtest-xastdp/Ne-pbc-shortrange.inp
@@ -19,9 +19,14 @@
          &LIBXC
             FUNCTIONAL LDA_C_VWN
          &END LIBXC
+         !Range separated, need 100% of long-range and 75% of short range LDA exchange
+         !Long-range obtained by substracting short-range from normal => end up with -0.25 scale
+         &LIBXC
+            FUNCTIONAL LDA_X
+         &END LIBXC 
          &LIBXC
             FUNCTIONAL LDA_X_ERF
-            SCALE 0.75
+            SCALE -0.25
             PARAMETERS 0.6
          &END LIBXC
       &END XC_FUNCTIONAL

diff --git a/tests/QS/regtest-xastdp/TEST_FILES b/tests/QS/regtest-xastdp/TEST_FILES
@@ -10,7 +10,7 @@ H2O-B3LYP-full-restart.inp                             0
 #Checking the non-zero RI_REGION for better density projection
 C2H2-PBE-ri_region.inp                                 88      1e-06           269.849841
 #Checking truncated and shortrange operators for exchange in PBCs
-Ne-pbc-shortrange.inp                                  88      1e-06           890.347478
+Ne-pbc-shortrange.inp                                  88      1e-06           890.494623
 Ne-pbc-truncated.inp                                   88      1e-06           890.773794
 #Checking the use of pseudo-potential and ADMM
 SiH4-PBE0-admm-pseudo.inp                              88      1e-06           146.188189