Indent @-directives and set them upercase

cp2k · Jan 16, 2024 · f76adae · f76adae
1 parent 233cc04
commit f76adae
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Showing 224 changed files with 1,372 additions and 1,370 deletions.
diff --git a/benchmarks/QS_DM_LS/TiO2.inp b/benchmarks/QS_DM_LS/TiO2.inp
@@ -57,7 +57,7 @@
       ABC 70 70 110
     &END CELL
     &COORD
-@INCLUDE 'TiO2_larger.xyz'
+      @INCLUDE 'TiO2_larger.xyz'
     &END COORD
     &KIND Ti
       BASIS_SET DZVP-MOLOPT-SR-GTH

diff --git a/benchmarks/QS_DM_LS/amorph.inp b/benchmarks/QS_DM_LS/amorph.inp
@@ -57,7 +57,7 @@
       ABC 53.841801 53.841801 53.841801
     &END CELL
     &COORD
-@INCLUDE 'amorph.xyz'
+      @INCLUDE 'amorph.xyz'
     &END COORD
     &KIND Ti
       BASIS_SET DZVP-MOLOPT-SR-GTH

diff --git a/benchmarks/QS_diag/nm211_elpa_bench.inp b/benchmarks/QS_diag/nm211_elpa_bench.inp
@@ -42,10 +42,10 @@
     TYPE MINIMIZATION
     &BFGS
       #     TRUST_RADIUS 0.05
-@if ${HESSIAN} == 1
+      @IF ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-@endif
+      @ENDIF
     &END BFGS
   &END GEO_OPT
   &PRINT
@@ -129,7 +129,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -146,9 +146,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if ${CUBE} == 1
+      @IF ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -167,14 +167,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -195,7 +195,7 @@
           LIST 9 17 57
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -239,12 +239,12 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF
diff --git a/benchmarks/QS_diag/nm211_pbed3_bench.inp b/benchmarks/QS_diag/nm211_pbed3_bench.inp
@@ -50,10 +50,10 @@
     TYPE MINIMIZATION
     &BFGS
       #     TRUST_RADIUS 0.05
-@if ${HESSIAN} == 1
+      @IF ${HESSIAN} == 1
       RESTART_HESSIAN
       RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
-@endif
+      @ENDIF
     &END BFGS
   &END GEO_OPT
   &PRINT
@@ -120,15 +120,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -140,7 +140,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -151,7 +151,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -168,9 +168,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -189,14 +189,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -216,7 +216,7 @@
           LIST 275 282 283 284
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -260,12 +260,12 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF
diff --git a/benchmarks/QS_diag/nm221_pbed3_bench.inp b/benchmarks/QS_diag/nm221_pbed3_bench.inp
@@ -78,15 +78,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -98,7 +98,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -109,7 +109,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -126,9 +126,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -147,14 +147,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -174,7 +174,7 @@
           LIST 275 282 283 284
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -218,12 +218,12 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF
diff --git a/benchmarks/QS_diag/nm321_pbed3_bench.inp b/benchmarks/QS_diag/nm321_pbed3_bench.inp
@@ -79,15 +79,15 @@
     &END SCF
     &XC
       &VDW_POTENTIAL
-@if ${VV10} == 1
+        @IF ${VV10} == 1
         POTENTIAL_TYPE NON_LOCAL
         &NON_LOCAL
           KERNEL_FILE_NAME rVV10_kernel_table.dat
           TYPE RVV10
           VERBOSE_OUTPUT
         &END NON_LOCAL
-@endif
-@if ${D3} == 1
+        @ENDIF
+        @IF ${D3} == 1
         POTENTIAL_TYPE PAIR_POTENTIAL
         &PAIR_POTENTIAL
           CALCULATE_C9_TERM .TRUE.
@@ -99,7 +99,7 @@
           R_CUTOFF [angstrom] 16.
           TYPE DFTD3
         &END PAIR_POTENTIAL
-@endif
+        @ENDIF
       &END VDW_POTENTIAL
       &XC_FUNCTIONAL
         &PBE
@@ -110,7 +110,7 @@
         XC_SMOOTH_RHO NN50
       &END XC_GRID
     &END XC
-@if ${WANNIER} == 1
+    @IF ${WANNIER} == 1
     &LOCALIZE
       EPS_LOCALIZATION 1.0E-4
       EPS_OCCUPATION 1.E-4
@@ -127,9 +127,9 @@
         &END WANNIER_SPREADS
       &END PRINT
     &END LOCALIZE
-@endif
+    @ENDIF
     &PRINT
-@if  ${CUBE} == 1
+      @IF  ${CUBE} == 1
       &MULLIKEN
         FILENAME =${PROJECT}.mulliken
       &END MULLIKEN
@@ -148,14 +148,14 @@
           QS_SCF 0
         &END EACH
       &END ELF_CUBE
-@endif
-@if ${STM} == 1
+      @ENDIF
+      @IF ${STM} == 1
       &STM
         BIAS [eV] -2.0 -1.0 1.0 2.0
         TH_TORB S
       &END STM
-@endif
-@if ${PDOS} ==1
+      @ENDIF
+      @IF ${PDOS} ==1
       &PDOS
         COMPONENTS
         NLUMO 2500
@@ -175,7 +175,7 @@
           LIST 275 282 283 284
         &END LDOS
       &END PDOS
-@endif
+      @ENDIF
     &END PRINT
   &END DFT
   &PRINT
@@ -219,12 +219,12 @@
   &END SUBSYS
 &END FORCE_EVAL
 
-@if ${RESTART} == 1
+@IF ${RESTART} == 1
 &EXT_RESTART
   RESTART_BAND T
   RESTART_COUNTERS T
   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
   RESTART_POS T
 &END EXT_RESTART
 
-@endif
+@ENDIF