Add abort message

cp2k · Aug 26, 2022 · d084757 · d084757
1 parent da366e2
commit d084757
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/src/xray_diffraction.F b/src/xray_diffraction.F
@@ -602,7 +602,10 @@ SUBROUTINE calculate_rhotot_elec_gspace(qs_env, auxbas_pw_pool, &
       CALL get_pw_grid_info(pw_grid=rhotot_elec_gspace%pw%pw_grid, &
                             vol=volume, &
                             orthorhombic=orthorhombic)
-      CPASSERT(orthorhombic)
+      IF (.NOT. orthorhombic) THEN
+         CALL cp_abort(__LOCATION__, &
+                       "The calculation of XRD spectra for non-orthorhombic cells is not implemented")
+      END IF
 
       CALL pw_scale(rhotot_elec_gspace%pw, volume)