Speedup dipole correction regtests [sghosh]

cp2k · Feb 17, 2020 · d93e06c · d93e06c
1 parent 5bb94eb
commit d93e06c
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Showing 4 changed files with 20 additions and 33 deletions.
diff --git a/tests/QS/regtest-corr_dipm/TEST_FILES b/tests/QS/regtest-corr_dipm/TEST_FILES
@@ -2,6 +2,6 @@
 # the second field tells which option from cp2k/tests/TEST_TYPES must be grepped to verify the results
 # 3rd field ---> tolerance
 # 4th field ---> reference result
-run-corr_dipm-RKS.inp                                 89      1e-04             0.0028430452
-run-corr_dipm-UKS.inp                                 89      1e-04             0.0028430451
+run-corr_dipm-RKS.inp                                 89      1e-04             0.0002025427
+run-corr_dipm-UKS.inp                                 89      1e-04             0.0002023506
 #EOF
diff --git a/tests/QS/regtest-corr_dipm/coord12.xyz b/tests/QS/regtest-corr_dipm/coord12.xyz
diff --git a/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp b/tests/QS/regtest-corr_dipm/run-corr_dipm-RKS.inp
@@ -6,7 +6,7 @@
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    BASIS_SET_FILE_NAME BASIS_SET
     POTENTIAL_FILE_NAME GTH_POTENTIALS            
 
     SURFACE_DIPOLE_CORRECTION TRUE
@@ -19,7 +19,7 @@
 
     &QS
        METHOD GPW 
-       EPS_DEFAULT 1.0E-10
+       EPS_DEFAULT 1.0E-8
     &END
 
     &POISSON
@@ -29,7 +29,7 @@
     &SCF                              
       SCF_GUESS ATOMIC
       MAX_SCF 100 
-      EPS_SCF 1.0E-6
+      EPS_SCF 1.0E-4
       ADDED_MOS 10
       &DIAGONALIZATION
         ALGORITHM STANDARD  ! Do not change
@@ -43,7 +43,7 @@
       &END
       &OUTER_SCF
         MAX_SCF 10
-        EPS_SCF 1.0E-6
+        EPS_SCF 1.0E-4
       &END
 
       &PRINT
@@ -56,7 +56,7 @@
 
     &XC
       &XC_FUNCTIONAL
-         &PBE
+         &PADE
          &END
       &END XC_FUNCTIONAL
     &END XC
@@ -77,13 +77,13 @@
     &END
 
     &KIND Mg
-      BASIS_SET DZVP-GTH 
-      POTENTIAL GTH-PBE-q10
+      BASIS_SET DZVP-GTH-PADE-q2 
+      POTENTIAL GTH-PADE-q2
     &END KIND
     &KIND pNe
       ELEMENT Ne
-      BASIS_SET DZVP-GTH 
-      POTENTIAL GTH-PBE-q8
+      BASIS_SET SZV-GTH-PADE 
+      POTENTIAL GTH-PADE 
       CORE_CORRECTION -0.0001
     &END KIND
   &END SUBSYS

diff --git a/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp b/tests/QS/regtest-corr_dipm/run-corr_dipm-UKS.inp
@@ -6,7 +6,7 @@
 &FORCE_EVAL
   METHOD Quickstep
   &DFT
-    BASIS_SET_FILE_NAME GTH_BASIS_SETS
+    BASIS_SET_FILE_NAME BASIS_SET
     POTENTIAL_FILE_NAME GTH_POTENTIALS            
 
     SURFACE_DIPOLE_CORRECTION TRUE
@@ -20,7 +20,7 @@
 
     &QS
        METHOD GPW 
-       EPS_DEFAULT 1.0E-10
+       EPS_DEFAULT 1.0E-8
     &END
 
     &POISSON
@@ -30,7 +30,7 @@
     &SCF                              
       SCF_GUESS ATOMIC
       MAX_SCF 100 
-      EPS_SCF 1.0E-6
+      EPS_SCF 1.0E-4
       ADDED_MOS 10
       &DIAGONALIZATION
         ALGORITHM STANDARD  ! Do not change
@@ -45,7 +45,7 @@
       &END
       &OUTER_SCF
         MAX_SCF 10
-        EPS_SCF 1.0E-6
+        EPS_SCF 1.0E-4
       &END
 
       &PRINT
@@ -79,15 +79,16 @@
     &END
 
     &KIND Mg
-      BASIS_SET DZVP-GTH 
-      POTENTIAL GTH-PBE-q10
+      BASIS_SET DZVP-GTH-PADE-q2
+      POTENTIAL GTH-PADE-q2
     &END KIND
     &KIND pNe
       ELEMENT Ne
-      BASIS_SET DZVP-GTH 
-      POTENTIAL GTH-PBE-q8
+      BASIS_SET SZV-GTH-PADE
+      POTENTIAL GTH-PADE
       CORE_CORRECTION -0.0001
     &END KIND
+
   &END SUBSYS
 &END FORCE_EVAL