Fix!

PHOTOX · Oct 16, 2024 · ecc7288 · ecc7288
1 parent 3a1be80
commit ecc7288
Showing 1 changed file with 5 additions and 5 deletions.
diff --git a/interfaces/DFTB/r.dftb b/interfaces/DFTB/r.dftb
@@ -76,19 +76,19 @@ function extract_energy_and_gradients() {
     #    1      0.009551273894      0.004605933524      0.000709843407
     #    2      0.010527153681      0.006652360906      0.002907870190
     # ```
-    awk -v natom="$natom" '
+    awk -v natom="$natom" -v out="$engrad_file" '
       $1 == "Total" && $2 == "Forces" {
-        for (i = 0; i < natom; i++) {
-          getline;
+        for (i = 1; i <= natom; i++) {
+          getline
           if ($1 != i || NF != 4) {
             print "ERROR: Unexpected line in the DFTB+ output file"
             print $0
             exit 2
           }
-          printf("%3.15e %3.15e %3.15e\n", -$2, -$3, -$4)
+          printf("%3.15e %3.15e %3.15e\n", -$2, -$3, -$4) >> out
         }
       }
-    ' "$dftb_out" >> "$engrad_file"
+    ' "$dftb_out"
 }
 
 ##### LET'S GO! #####