fixbugs, U in g16input0(index should be indexcount)

liangguangyii · Jun 16, 2024 · 4537633 · 4537633
1 parent 7193273
commit 4537633
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/fileIO.py b/fileIO.py
@@ -217,7 +217,7 @@ def g16input_0(chargeList, chargeSpinList, filename = "template.gjf"):
                         icount += 1
 
                         #* modify the iop line 
-                        if icount == iopIndex and UDFT[i]:
+                        if icount == iopIndex and UDFT[indexcount]:
                             tempIop = line.strip().split("/")  #*remove the newline character
                             tempIop1 = tempIop[0].split()
                             tempIop1[-1] = "U" + tempIop1[-1]