Add another LIBVORI test input

cp2k · Mar 3, 2021 · 1ca3b7d · 1ca3b7d
1 parent 699782b
commit 1ca3b7d
Show file tree

Hide file tree

Showing 2 changed files with 85 additions and 0 deletions.
diff --git a/tests/LIBTEST/libvori/TEST_FILES b/tests/LIBTEST/libvori/TEST_FILES
@@ -1 +1,2 @@
 test_01.inp                                            0
+test_02.inp                                            0
diff --git a/tests/LIBTEST/libvori/test_02.inp b/tests/LIBTEST/libvori/test_02.inp
@@ -0,0 +1,84 @@
+&GLOBAL
+  PROJECT libvori_test_02
+  RUN_TYPE md
+  PRINT_LEVEL medium
+&END GLOBAL
+
+&MOTION
+ &MD
+  COMVEL_TOL 1.0E-4
+  ENSEMBLE nve
+  STEPS 3
+  TEMPERATURE [K] 300.0
+  TIMESTEP [fs] 0.50
+ &END MD
+&END MOTION
+
+&FORCE_EVAL
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME BASIS_MOLOPT
+    POTENTIAL_FILE_NAME POTENTIAL
+    &MGRID
+      CUTOFF 320
+    &END MGRID
+
+    &QS
+      EPS_DEFAULT 1.0E-12
+    &END QS
+
+    &SCF
+      SCF_GUESS atomic
+      MAX_SCF 30
+      EPS_SCF 1.0E-7
+      &PRINT
+        &RESTART
+          &EACH
+            MD 0
+          &END EACH
+        &END RESTART
+      &END PRINT
+    &END SCF
+
+    &PRINT
+      &VORONOI
+        SANITY_CHECK
+        OUTPUT_EMP
+        REFINEMENT_FACTOR 1
+      &END VORONOI
+    &END PRINT
+
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+    &END XC
+  &END DFT
+
+  &SUBSYS
+    &CELL
+      ABC 8.0 8.0 8.0
+    &END CELL
+
+    &COORD
+O         -2.05324        0.38067       -0.16312
+H         -1.33100        0.89052        0.28284
+H         -1.82503       -0.56850        0.00122
+O          1.30380        0.61328        0.87127
+H          1.45893       -0.19270        0.31516
+H          1.53008        1.37137        0.27775
+    &END COORD
+
+    &KIND H
+      BASIS_SET SZV-MOLOPT-SR-GTH
+      POTENTIAL GTH-PBE-q1
+      VDW_RADIUS 1.20
+    &END KIND
+
+    &KIND O
+      BASIS_SET SZV-MOLOPT-SR-GTH
+      POTENTIAL GTH-PBE-q6
+    &END KIND
+
+  &END SUBSYS
+&END FORCE_EVAL
+