Merge pull request #295 from juerghutter/CURRENT

xTB: remove exessive memory allocation
cp2k · Apr 10, 2019 · fa9f1a6 · fa9f1a6
1 parent b83bb4e
commit fa9f1a6
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/xtb_matrices.F b/src/xtb_matrices.F
@@ -1015,7 +1015,7 @@ SUBROUTINE build_xtb_ks_matrix(qs_env, calculate_forces, just_energy)
          ALLOCATE (mcharge(natom), charges(natom, 5))
          charges = 0.0_dp
          nkind = SIZE(atomic_kind_set)
-         CALL get_qs_kind_set(qs_kind_set, nsgf=nsgf)
+         CALL get_qs_kind_set(qs_kind_set, maxsgf=nsgf)
          ALLOCATE (aocg(nsgf, natom))
          aocg = 0.0_dp
          IF (nimg > 1) THEN