change set to mol

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
grimme-lab · Feb 3, 2024 · ec8565d · ec8565d
1 parent fbbe933
commit ec8565d
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/src/scf_module.F90 b/src/scf_module.F90
@@ -479,8 +479,8 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, &
       write(env%unit,scifmt) "-> SCF convergence ",scfconv, "Eh  "
       write(env%unit,scifmt) "-> wf. convergence ",qconv,   "e   "
       write(env%unit,dblfmt) "Broyden damping    ",set%broydamp,"    "
-      write(env%unit,intfmt) "net charge         ",set%ichrg
-      write(env%unit,intfmt) "unpaired electrons ",set%nalphabeta
+      write(env%unit,intfmt) "net charge         ",nint(mol%chrg)
+      write(env%unit,intfmt) "unpaired electrons ",mol%uhf
       write(env%unit,'(10x,51("."))')
    endif