update input of performance benchmarks

cp2k · Mar 11, 2020 · 51a2e8e · 51a2e8e
1 parent 329ceef
commit 51a2e8e
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Showing 5 changed files with 44 additions and 35 deletions.
diff --git a/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp
@@ -32,7 +32,6 @@
       &XC_FUNCTIONAL PBE
       &END XC_FUNCTIONAL
       &WF_CORRELATION
-        METHOD  RI_RPA_GPW
         &RI_RPA
           RPA_NUM_QUAD_POINTS    40
           &HF
@@ -51,12 +50,14 @@
             &END
           &END HF
         &END
-        &WFC_GPW
-          CUTOFF      300
-          REL_CUTOFF  50
-          EPS_FILTER  1.0E-12
-          EPS_GRID    1.0E-8
-        &END
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      300
+            REL_CUTOFF  50
+            EPS_FILTER  1.0E-12
+            EPS_GRID    1.0E-8
+          &END
+        &END INTEGRALS
         MEMORY    1200
         NUMBER_PROC  1
       &END

diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp
@@ -47,13 +47,16 @@
         &END
       &END HF
       &WF_CORRELATION
-        METHOD  RI_MP2_GPW
-        &WFC_GPW
-          CUTOFF      200
-          REL_CUTOFF  35
-          EPS_FILTER  1.0E-12
-          EPS_GRID    1.0E-8
-        &END
+        &RI_MP2
+        &END RI_MP2
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  35
+            EPS_FILTER  1.0E-12
+            EPS_GRID    1.0E-8
+          &END
+        &END INTEGRALS
         MEMORY    3000
         NUMBER_PROC  1
       &END

diff --git a/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp
@@ -32,17 +32,18 @@
       &XC_FUNCTIONAL PBE
       &END XC_FUNCTIONAL
       &WF_CORRELATION
-        METHOD  RI_RPA_GPW
         &RI_RPA
           MINIMAX_QUADRATURE
           RPA_NUM_QUAD_POINTS    16
         &END
-        &WFC_GPW
-          CUTOFF      200
-          REL_CUTOFF  35
-          EPS_FILTER  1.0E-12
-          EPS_GRID    1.0E-8
-        &END
+        &INTEGRALS 
+          &WFC_GPW
+            CUTOFF      200
+            REL_CUTOFF  35
+            EPS_FILTER  1.0E-12
+            EPS_GRID    1.0E-8
+          &END
+        &END INTEGRALS
         MEMORY    3000
         NUMBER_PROC  1
       &END

diff --git a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp
@@ -47,13 +47,16 @@
         &END
       &END HF
       &WF_CORRELATION
-        METHOD  RI_MP2_GPW
-        &WFC_GPW
-          CUTOFF      300
-          REL_CUTOFF  50
-          EPS_FILTER  1.0E-12
-          EPS_GRID    1.0E-8
-        &END
+        &RI_MP2
+        &END RI_MP2
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      300
+            REL_CUTOFF  50
+            EPS_FILTER  1.0E-12
+            EPS_GRID    1.0E-8
+          &END
+        &END INTEGRALS
         MEMORY    1200
         NUMBER_PROC  1
       &END

diff --git a/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp b/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp
@@ -32,7 +32,6 @@
       &XC_FUNCTIONAL PBE
       &END XC_FUNCTIONAL
       &WF_CORRELATION
-        METHOD  RI_RPA_GPW
         &RI_RPA
           RPA_NUM_QUAD_POINTS    40
           &HF
@@ -51,12 +50,14 @@
             &END
           &END HF
         &END
-        &WFC_GPW
-          CUTOFF      300
-          REL_CUTOFF  50
-          EPS_FILTER  1.0E-12
-          EPS_GRID    1.0E-8
-        &END
+        &INTEGRALS
+          &WFC_GPW
+            CUTOFF      300
+            REL_CUTOFF  50
+            EPS_FILTER  1.0E-12
+            EPS_GRID    1.0E-8
+          &END
+        &END INTEGRALS
         MEMORY    1200
         NUMBER_PROC  1
       &END