Fix fragip losing shape info by bad assignment

qcxms · Nov 20, 2024 · 7013304 · 7013304
1 parent 65fa674
commit 7013304
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/write_fragments.f90 b/src/write_fragments.f90
@@ -116,7 +116,7 @@ subroutine manage_fragments(nuc, iat, xyz, axyz, mchrg, qat, spin, mass, &
 fg: if ( nfrag > 1 ) then
 
       do i = 1, nfrag
-        fragip(i,0) = 0.0_wp
+        fragip(i,1) = 0.0_wp
         do j = 1, abs(mchrg)
           ip_diff(i,j) = fragip(i,j) - fragip(i,j-1)