More QMMM changes

cp2k · Mar 19, 2019 · 75f9350 · 75f9350
1 parent ecc0c62
commit 75f9350
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Showing 5 changed files with 184 additions and 133 deletions.
diff --git a/src/qmmm_init.F b/src/qmmm_init.F
@@ -560,7 +560,9 @@ SUBROUTINE qmmm_init_periodic_potential(qmmm_env_qm, qm_cell_small, mm_cell, par
                                            qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
                                            para_env=para_env, qmmm_periodic=qmmm_periodic, print_section=print_section)
          ELSE IF (dft_control%qs_control%xtb) THEN
-            CPABORT("QM/MM periodic calculations not implemented for extended TB (xTB) method")
+            CALL qmmm_ewald_potential_init(qmmm_env_qm%ewald_env, qmmm_env_qm%ewald_pw, &
+                                           qmmm_coupl_type=qmmm_env_qm%qmmm_coupl_type, mm_cell=mm_cell, &
+                                           para_env=para_env, qmmm_periodic=qmmm_periodic, print_section=print_section)
          ELSE
 
             ! setup for GPW/GPAW