Fix remaining issues missing in patch file

cp2k · Dec 11, 2023 · eb79250 · eb79250
1 parent e430776
commit eb79250
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Showing 3 changed files with 88 additions and 96 deletions.
diff --git a/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp b/tests/QS/regtest-gapw-1/CO_xastpfh_gsot.inp
@@ -1,14 +1,13 @@
 #CPQA DEPENDS CO.inp
 
 &GLOBAL
- PROJECT      CO_xastpfh_gsot
- IOLEVEL      MEDIUM
- RUN_TYPE     ENERGY
+  PROJECT      CO_xastpfh_gsot
+  IOLEVEL      MEDIUM
+  RUN_TYPE     ENERGY
 &END
 
 &FORCE_EVAL
   METHOD Quickstep
-
   &DFT
     LSD
     BASIS_SET_FILE_NAME ALL_BASIS_SETS
@@ -29,38 +28,37 @@
       LMAXN0       2
       LMAXN1       6
       ALPHA0_H     10
-     &END
+    &END
     &MGRID
       CUTOFF       50
       NGRIDS        1
     &END
     &SCF
-      SCF_GUESS RESTART
-      EPS_SCF 5.E-7
       EPS_DIIS 0.4
+      EPS_SCF 5.E-7
+      IGNORE_CONVERGENCE_FAILURE
       MAX_SCF 1
-
-#      ADDED_MOS  1 1
+      SCF_GUESS RESTART
+      #      ADDED_MOS  1 1
       &OT # OFF
         PRECONDITIONER FULL_ALL
       &END OT
       &PRINT
         &TOTAL_DENSITIES MEDIUM
         &END
         &RESTART
-           FILENAME =RESTART
+          FILENAME =RESTART
         &END
       &END
     &END SCF
-   &POISSON
-     POISSON_SOLVER MT
-     &MT
-      ALPHA 7.0
-      REL_CUTOFF 1.2
-     &END
-     PERIODIC NONE
+    &POISSON
+      POISSON_SOLVER MT
+      &MT
+        ALPHA 7.0
+        REL_CUTOFF 1.2
+      &END
+      PERIODIC NONE
     &END POISSON
-
     &XAS
       &SCF
         EPS_SCF 0.000001
@@ -77,47 +75,43 @@
       &LOCALIZE
       &END
       &PRINT
-         &PROGRAM_RUN_INFO
-         &END
-         &RESTART
-             &EACH
-               XAS_SCF 1
-             &END
-         &END
-         &XES_SPECTRUM
-         &END
-         &XAS_SPECTRUM
-         &END
+        &PROGRAM_RUN_INFO
+        &END
+        &RESTART
+          &EACH
+            XAS_SCF 1
+          &END
+        &END
+        &XES_SPECTRUM
+        &END
+        &XAS_SPECTRUM
+        &END
       &END
-
     &END
-##    &PRINT
-##      &MO
-##        EIGENVALUES
-##        OCCUPATION_NUMBERS
-##      &END
-##    &END
+    ##    &PRINT
+    ##      &MO
+    ##        EIGENVALUES
+    ##        OCCUPATION_NUMBERS
+    ##      &END
+    ##    &END
   &END SECTION DFT
   &SUBSYS
     &CELL
-       ABC    6.0    6.0     6.0
-       PERIODIC NONE
+      ABC    6.0    6.0     6.0
+      PERIODIC NONE
     &END CELL
-
     &KIND O
       BASIS_SET  6-31G*
       POTENTIAL ALL
       LEBEDEV_GRID 50
       RADIAL_GRID 100
     &END
-
     &KIND  C
       BASIS_SET  6-31G*
       POTENTIAL  ALL
       LEBEDEV_GRID 50
       RADIAL_GRID 100
     &END
-
     &COORD
       C         0.000000    0.000000   -0.004108
       O        0.000000    0.000000    1.132332

diff --git a/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp b/tests/QS/regtest-hfx-ri/CH-hfx-ri-rho.inp
@@ -1,57 +1,57 @@
 &FORCE_EVAL
-    METHOD Quickstep
-    &DFT
-        BASIS_SET_FILE_NAME EMSL_BASIS_SETS
-        POTENTIAL_FILE_NAME POTENTIAL
-        AUTO_BASIS RI_HFX SMALL
-        LSD
-        &MGRID
-            CUTOFF 300
-            REL_CUTOFF 50
-        &END MGRID
-        &QS
-            METHOD GAPW
-        &END QS
-        &SCF
-            SCF_GUESS ATOMIC
-            MAX_SCF 100
-            EPS_SCF 1.0E-07
-        &END SCF
-        &XC
-            &XC_FUNCTIONAL NONE
-            &END XC_FUNCTIONAL
-            &HF
-                &RI
-                    RI_FLAVOR RHO
-                    EPS_FILTER 1.0E-11
-                &END
-                &MEMORY
-                    MAX_MEMORY  10
-                &END
-            &END
-        &END XC
-    &END DFT
-    &SUBSYS
-        &CELL
-            ABC 5.0 5.0 5.0
-            PERIODIC NONE
-        &END CELL
-        &COORD
-            C   0.000000    0.000000    0.1581
-            H   0.000000    0.000000    -0.9487
-        &END COORD
-        &KIND H
-            BASIS_SET 6-31Gx
-            POTENTIAL ALL
-        &END KIND
-        &KIND C
-            BASIS_SET 6-31Gx
-            POTENTIAL ALL
-        &END KIND
-    &END SUBSYS
+  METHOD Quickstep
+  &DFT
+    BASIS_SET_FILE_NAME EMSL_BASIS_SETS
+    POTENTIAL_FILE_NAME POTENTIAL
+    AUTO_BASIS RI_HFX SMALL
+    LSD
+    &MGRID
+      CUTOFF 300
+      REL_CUTOFF 50
+    &END MGRID
+    &QS
+      METHOD GAPW
+    &END QS
+    &SCF
+      SCF_GUESS ATOMIC
+      MAX_SCF 100
+      EPS_SCF 1.0E-06
+    &END SCF
+    &XC
+      &XC_FUNCTIONAL NONE
+      &END XC_FUNCTIONAL
+      &HF
+        &RI
+          RI_FLAVOR RHO
+          EPS_FILTER 1.0E-11
+        &END
+        &MEMORY
+          MAX_MEMORY  10
+        &END
+      &END
+    &END XC
+  &END DFT
+  &SUBSYS
+    &CELL
+      ABC 5.0 5.0 5.0
+      PERIODIC NONE
+    &END CELL
+    &COORD
+      C   0.000000    0.000000    0.1581
+      H   0.000000    0.000000    -0.9487
+    &END COORD
+    &KIND H
+      BASIS_SET 6-31Gx
+      POTENTIAL ALL
+    &END KIND
+    &KIND C
+      BASIS_SET 6-31Gx
+      POTENTIAL ALL
+    &END KIND
+  &END SUBSYS
 &END FORCE_EVAL
 &GLOBAL
-    PROJECT CH-hfx-ri-rho
-    RUN_TYPE ENERGY
-    PRINT_LEVEL MEDIUM
+  PROJECT CH-hfx-ri-rho
+  RUN_TYPE ENERGY
+  PRINT_LEVEL MEDIUM
 &END GLOBAL
diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES
@@ -15,8 +15,6 @@ H2O-OT-3.inp                                           1      7e-14
 H2O-OT-4.inp                                           1      1e-13             -17.13983663796186
 # restart, state selective
 H2O-OT-5.inp                                           1      5e-14             -17.14028120016578
-# SCF not converged
-H2O-OT-6.inp                                           1      8e-13             -17.14023441038941
 # LSD
 H2-1.inp                                               1      4e-13           -0.81434928939885998
 H2-2.inp                                               1      8e-13           -0.80551808334119002