Density fit returns best possible values even if not converged.

Is needed for Hirshfeld charges using density shape function.
cp2k · Sep 7, 2020 · 538497f · 538497f
1 parent 1777f50
commit 538497f
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/atom_fit.F b/src/atom_fit.F
@@ -139,6 +139,7 @@ SUBROUTINE atom_fit_density(atom, num_gto, norder, iunit, powell_section, result
 
       ostate%state = 8
       CALL powell_optimize(ostate%nvar, x, ostate)
+      CALL density_fit(density, atom, num_gto, x(1), x(2), co, ostate%f)
 
       CALL release_opgrid(density)