Fix segfault when using QM/MM added charges

Added-charge only periodic potential data should be used instead of whole MM-part data in corresponding parts of QM/MM code. Fixes #985.
cp2k · Jul 10, 2020 · 5eedb3c · 5eedb3c
1 parent 658a154
commit 5eedb3c
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/src/qmmm_gpw_energy.F b/src/qmmm_gpw_energy.F
@@ -294,7 +294,7 @@ SUBROUTINE qmmm_elec_with_gaussian(qmmm_env, v_qmmm, mm_particles, &
                                           cube_info, para_env, eps_mm_rspace, qmmm_env%added_charges%pgfs, auxbas_grid, &
                                           coarser_grid, qmmm_env%added_charges%potentials, &
                                           mm_cell=mm_cell, dOmmOqm=qmmm_env%dOmmOqm, periodic=qmmm_env%periodic, &
-                                          per_potentials=qmmm_env%per_potentials, par_scheme=qmmm_env%par_scheme, &
+                                          per_potentials=qmmm_env%added_charges%per_potentials, par_scheme=qmmm_env%par_scheme, &
                                           qmmm_spherical_cutoff=qmmm_env%spherical_cutoff, shells=shells)
       END IF
       IF (qmmm_env%added_shells%num_mm_atoms .GT. 0) THEN

diff --git a/src/qmmm_gpw_forces.F b/src/qmmm_gpw_forces.F
@@ -540,7 +540,7 @@ SUBROUTINE qmmm_forces_with_gaussian(rho, qmmm_env, mm_particles, &
                                            qmmm_env%added_charges%mm_atom_index, qmmm_env%added_charges%num_mm_atoms, &
                                        cube_info, para_env, eps_mm_rspace, auxbas_grid, coarser_grid, qmmm_env%added_charges%pgfs, &
                                            qmmm_env%added_charges%potentials, Forces_added_charges, aug_pools, mm_cell, &
-                                           qmmm_env%dOmmOqm, qmmm_env%periodic, qmmm_env%per_potentials, iw, qmmm_env%par_scheme, &
+                              qmmm_env%dOmmOqm, qmmm_env%periodic, qmmm_env%added_charges%per_potentials, iw, qmmm_env%par_scheme, &
                                            qmmm_env%spherical_cutoff, shells)
       END IF