Merge branch 'dev/guess' into 'master'

Remove the reordering of the vectors when convergence is not reached

See merge request !16

src/RelaxSE_diag.F90

@@ -561,17 +561,19 @@ contains
 !!$ Sortie sans convergence
     if (prog_info%id_cpu.eq.0) then
        write(f_output,*) "   "  
-       write(f_output,*) ">>> No convergence after  ", iter+iter0-1, " iterations <<<" 
+       write(f_output,*) ">>> No convergence after  ", iter+iter0-1, " iterations <<<"
+       write(f_output,*) ">>> Vectors are not reordered by energy, but by convergence <<<"
        write(f_output,*) "   "
        flush(f_output)
     endif
-    goto 901
+    goto 903
 
 !!$ Sortie convergé    
 900 continue ! convergé
     if (prog_info%id_cpu.eq.0) then
        !write(f_output,*) "   "  
-       write(f_output,*) ">>> Convergence reached after ", iter+iter0-1, " iterations <<<" 
+       write(f_output,*) ">>> Convergence reached after ", iter+iter0-1, " iterations <<<"
+        write(f_output,*) ">>> Vectors reordered by energy <<<"
        write(f_output,*) "   "
        flush(f_output)
     endif
@@ -602,6 +604,7 @@ contains
     end do
 
     ! ecriture sur restart
+903 continue
     rewind(f_restart)
     write(f_restart) nvectot,ndet,nconv, iter+iter0
     write(f_restart) Ecoeur,PotNuc