Use local vars in BASH functions

PHOTOX · Dec 5, 2023 · 0a1927d · 0a1927d
1 parent 9560ce4
commit 0a1927d
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Showing 2 changed files with 81 additions and 81 deletions.
diff --git a/interfaces/BAGEL-SH/bagel.inp b/interfaces/BAGEL-SH/bagel.inp
@@ -27,23 +27,24 @@ source SetEnvironment.sh BAGEL
 
 ### Helper functions, no need to modify
 function exec_bagel {
-    input_file=$1
-    output_file=$2
+    local input_file=$1
+    local output_file=$2
     # BAGEL does not print its input so we will prepend it.
     cp $input_file $output_file
     $BAGELEXE $input_file >> $output_file 2>&1
-    exitcode=$?
+    local exitcode=$?
 
     echo "TIMESTEP = $timestep" >> $output_file.all
+    date >> $output_file.all
     echo "####################" >> $output_file.all
-    cat $output_file >> $input.out.all
+    cat "$output_file" >> "$output_file.all"
     return $exitcode
 }
 
 function bagel_error {
-    errmsg="$1"
-    bagel_output="$2"
-    copy="$3"
+    local errmsg="$1"
+    local bagel_output="$2"
+    local copy="$3"
     if [[ -f "$bagel_output" && -n "$copy" ]]; then
         cp "$bagel_output" "$copy"
     fi
@@ -64,10 +65,10 @@ function file_exists {
 # This function must be called first to start the bagel input
 function specify_molecule {
     # XYZ coordinates provided by ABIN in geom.dat
-    xyz=$1
+    local xyz=$1
     # Name of the bagel input file we are creating
-    inp=$2
-    natom=$(wc -l < $xyz)
+    local inp=$2
+    local natom=$(wc -l < $xyz)
 
     # NOTE: $basis and $df_basis MUST be defined at the top of the file!
     cat > $inp << EOF
@@ -86,7 +87,7 @@ EOF
 }
 
 function generate_hf_orbitals {
-    inp=$1
+    local inp=$1
     cat >> $inp << EOF
   {
     "title" : "$hf_variant",
@@ -97,8 +98,8 @@ EOF
 }
 
 function load_orbitals {
-    orbfile=$1
-    inp=$2
+    local orbfile=$1
+    local inp=$2
     cat >> $inp << EOF
   {
     "title": "load_ref",
@@ -109,8 +110,8 @@ EOF
 }
 
 function save_orbitals {
-    orbfile=$1
-    inp=$2
+    local orbfile=$1
+    local inp=$2
     cat >> $inp << EOF
   {
     "title": "save_ref",
@@ -120,8 +121,8 @@ EOF
 }
 
 function print_molden {
-    moldenfile=$1
-    inp=$2
+    local moldenfile=$1
+    local inp=$2
     cat >> $inp << EOF
   {
     "title": "print",
@@ -135,8 +136,8 @@ EOF
 # (for now we only support one target state)
 # This needs to be called before the CAS section.
 function print_forces {
-    target_state=$1
-    inp=$2
+    local target_state=$1
+    local inp=$2
     cat >> $inp << EOF
   {
     "title" : "forces",
@@ -151,10 +152,10 @@ EOF
 }
 
 function print_cas {
-    method=$1
-    thresh=$2
-    maxiter=$3
-    inp=$4
+    local method=$1
+    local thresh=$2
+    local maxiter=$3
+    local inp=$4
     cat >> $inp << EOF
     "method": [{
       "title": "$method",
@@ -171,10 +172,10 @@ EOF
 
 function print_caspt2 {
     # XMS-CASPT2 - "true" or "false"
-    xms=$1
-    thresh=$2
-    maxiter=$3
-    inp=$4
+    local xms=$1
+    local thresh=$2
+    local maxiter=$3
+    local inp=$4
     # TODO: Make it possible to use a real shift instead of imaginary
     cat >> $inp << EOF
       "smith": {

diff --git a/interfaces/BAGEL-SH/r.bagel-sh b/interfaces/BAGEL-SH/r.bagel-sh
@@ -35,73 +35,71 @@ rm -f ../engrad.dat.$ibead ../nacm.dat ENERGY.out FORCE_*
 # Determine for which state we need to calculate forces
 for ((ist=0; ist<nstate; ist++))
 do
-  if [[ ${tocalc[$ist]} -eq 1 ]]; then
-    if [[ -z ${target_state-} ]]; then
-      target_state=$ist
-    else
-      >&2 echo "ERROR: Invalid tocalc, cannot compute gradient for more than one state"
-      exit 2
+    if [[ ${tocalc[$ist]} -eq 1 ]]; then
+      if [[ -z ${target_state-} ]]; then
+          target_state=$ist
+      else
+          >&2 echo "ERROR: Invalid tocalc, cannot compute gradient for more than one state"
+          exit 2
+      fi
     fi
-  fi
 done
 
 function generate_input {
-
-input=$1
-
-specify_molecule "$geom" "$input"
-
-if [[ -f "$ORBITAL_FILE.archive" ]]; then
-    # Load orbitals if the archive file exists
-    load_orbitals $ORBITAL_FILE $input
-else
-    # Calculate HF guess if the initial orbitals are not provided via the 'orbitals.archive' file
-    generate_hf_orbitals $input
-fi
-
-print_forces "$target_state" "$input"
-
-# CAS section
-if [[ $method == "xms_caspt2" ]]; then
-    print_cas "caspt2" "$thresh_CASSCF" "$maxiter_CASSCF" "$input"
-    print_caspt2 "true" "$thresh_CASPT2" "$maxiter_CASPT2" "$input"
-elif [[ $method == "ms_caspt2" ]]; then
-    print_cas "caspt2" "$thresh_CASSCF" "$maxiter_CASSCF" "$input"
-    print_caspt2 "false" "$thresh_CASPT2" "$maxiter_CASPT2" "$input"
-elif [[ $method == "sa_casscf" ]]; then
-    print_cas "casscf" "$thresh_CASSCF" "$maxiter_CASSCF" "$input"
-    # Remove extra dangling comma
-    sed -i '$ s/,$//' "$input"
-else
-    >&2 echo "ERROR: Unknown method ($method). Specify one of \"xms_caspt2\", \"ms_caspt2\" or \"sa_casscf\" in bagel.inp"
-    exit 2
-fi
-echo -e "      }]\n  }," >> $input
-save_orbitals $ORBITAL_FILE $input
-
-if [[ ! -f "initial_orbitals.molden" ]];then
-    print_molden "initial_orbitals.molden" $input
-else
-    print_molden "orbitals.molden" $input
-fi
-
-echo "]}" >> $input
+    local input=$1
+
+    specify_molecule "$geom" "$input"
+
+    if [[ -f "$ORBITAL_FILE.archive" ]]; then
+        # Load orbitals if the archive file exists
+        load_orbitals $ORBITAL_FILE $input
+    else
+        # Calculate HF guess if the initial orbitals are not provided via the 'orbitals.archive' file
+        generate_hf_orbitals $input
+    fi
+
+    print_forces "$target_state" "$input"
+
+    # CAS section
+    if [[ $method == "xms_caspt2" ]]; then
+        print_cas "caspt2" "$thresh_CASSCF" "$maxiter_CASSCF" "$input"
+        print_caspt2 "true" "$thresh_CASPT2" "$maxiter_CASPT2" "$input"
+    elif [[ $method == "ms_caspt2" ]]; then
+        print_cas "caspt2" "$thresh_CASSCF" "$maxiter_CASSCF" "$input"
+        print_caspt2 "false" "$thresh_CASPT2" "$maxiter_CASPT2" "$input"
+    elif [[ $method == "sa_casscf" ]]; then
+        print_cas "casscf" "$thresh_CASSCF" "$maxiter_CASSCF" "$input"
+        # Remove extra dangling comma
+        sed -i '$ s/,$//' "$input"
+    else
+        >&2 echo "ERROR: Unknown method ($method). Specify one of \"xms_caspt2\", \"ms_caspt2\" or \"sa_casscf\" in bagel.inp"
+        exit 2
+    fi
+    echo -e "      }]\n  }," >> $input
+    save_orbitals $ORBITAL_FILE $input
+
+    if [[ ! -f "initial_orbitals.molden" ]];then
+        print_molden "initial_orbitals.molden" $input
+    else
+        print_molden "orbitals.molden" $input
+    fi
+
+    echo "]}" >> $input
 }
 ### END OF INPUT GENERATION 
 
-error=false
 function converge_casscf {
-    input=$1
-    output=$2
-    casscf_error='EXCEPTION RAISED:  Max iteration reached during the second-order optimization'
+    local input=$1
+    local output=$2
+    local casscf_error='EXCEPTION RAISED:  Max iteration reached during the second-order optimization'
     generate_input "$input"
 
     # Execute BAGEL
-    exec_bagel $input $input
-    returncode=$?
+    exec_bagel $input $output
+    local returncode=$?
     if grep -q "$casscf_error" $output; then
         error=true
-        savefile=$output.casscf_error.$timestep
+        local savefile=$output.casscf_error.$timestep
         cp $output $savefile
         >&2 echo "ERROR: CASSCF did not converge, see file $savefile"
 	# Return if we reached the maximum threshold value,
@@ -120,6 +118,7 @@ function converge_casscf {
 }
 
 ### EXECUTE BAGEL
+error=false
 converge_casscf $input.json $input.out
 returncode=$?