Add charge and uhf information into setup

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>
grimme-lab · Feb 2, 2024 · fbbe933 · fbbe933
1 parent a523bf1
commit fbbe933
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diff --git a/src/prog/main.F90 b/src/prog/main.F90
@@ -616,7 +616,6 @@ subroutine xtbMain(env, argParser)
 
 
    end select
-
    !-------------------------------------------------------------------------
    !> DIPRO calculation of coupling integrals for dimers
     if (dipro%diprocalc) then 

diff --git a/src/scf_module.F90 b/src/scf_module.F90
@@ -479,6 +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,'(10x,51("."))')
    endif