fixed version of check

svn-origin-rev: 13196

src/force_env_methods.F

@@ -950,8 +950,7 @@ RECURSIVE SUBROUTINE qmmm_energy_and_forces(force_env,calc_force,require_consist
           error,failure)
     ENDIF
 
-! Possibly translate the system
-
+    ! Possibly translate the system
     CALL apply_qmmm_translate(force_env, error)
 
     DO isubf=1, SIZE(force_env%sub_force_env)
@@ -1095,11 +1094,11 @@ RECURSIVE SUBROUTINE qmmm_energy_and_forces_low(force_env,calc_force,error)
       routineP = moduleN//':'//routineN
 
     CHARACTER(LEN=default_string_length)     :: description, iter
-    INTEGER                                  :: ip, nres, output_unit
+    INTEGER                                  :: ip, j, nres, output_unit
     INTEGER, DIMENSION(:), POINTER           :: qm_atom_index
-    LOGICAL                                  :: calculate_forces, failure, &
-                                                qmmm_added_chrg, qmmm_link, &
-                                                qmmm_link_imomm
+    LOGICAL                                  :: calculate_forces, check, &
+                                                failure, qmmm_added_chrg, &
+                                                qmmm_link, qmmm_link_imomm
     REAL(KIND=dp)                            :: energy_mm, energy_qm
     REAL(KIND=dp), DIMENSION(3)              :: dip_mm, dip_qm, dip_qmmm, &
                                                 max_coord, min_coord
@@ -1147,6 +1146,19 @@ RECURSIVE SUBROUTINE qmmm_energy_and_forces_low(force_env,calc_force,error)
 
     particles_mm => subsys_mm%particles%els
     particles_qm => subsys_qm%particles%els
+    
+    DO j=1,3
+       IF (qm_cell%perd(j)==1) CYCLE
+       DO ip=1, SIZE(particles_qm)
+          check = (DOT_PRODUCT(qm_cell%h_inv(j,:),particles_qm(ip)%r) >= 0.0) .AND. &
+                  (DOT_PRODUCT(qm_cell%h_inv(j,:),particles_qm(ip)%r) <= 1.0)
+          CALL cp_assert(check, cp_failure_level, cp_assertion_failed, routinep,&
+                  "QM/MM QM atoms must be fully contained in the same image of the QM box "//&
+                  "- No wrapping of coordinates is allowed! "//&
+CPSourceFileRef,&
+           error)
+       END DO
+    END DO
 
     ! If present QM/MM links (just IMOMM) correct the position of the qm-link atom
     IF (qmmm_link_imomm) CALL qmmm_link_Imomm_coord(qmmm_links, particles_qm, qm_atom_index, error)

src/qs_scf.F

@@ -242,8 +242,9 @@ SUBROUTINE scf_env_do_scf(scf_env,qs_env,converged,should_stop,error)
     INTEGER :: ext_master_id, external_comm, handle, handle2, ispin, &
       iter_count, output_unit, scf_energy_message_tag, total_steps
     LOGICAL :: diis_step, energy_only, exit_inner_loop, exit_outer_loop, &
-      failure, gapw, gapw_xc, harris_flag, has_unit_metric, just_energy, &
-      inner_loop_converged, outer_loop_converged, scp_nddo, use_jacobi
+      failure, gapw, gapw_xc, harris_flag, has_unit_metric, &
+      inner_loop_converged, just_energy, outer_loop_converged, scp_nddo, &
+      use_jacobi
     REAL(KIND=dp)                            :: t1, t2
     TYPE(atomic_kind_type), DIMENSION(:), &
       POINTER                                :: atomic_kind_set