Prevent calculation of HeHe for only one helium

cp2k · Sep 2, 2019 · 4b0fe39 · 4b0fe39
1 parent 98a0cf8
commit 4b0fe39
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/src/motion/helium_methods.F b/src/motion/helium_methods.F
@@ -2022,6 +2022,11 @@ SUBROUTINE helium_rdf_init(helium)
          "MOTION%PINT%HELIUM%RDF%HE_HE", &
          l_val=helium%rdf_he_he)
 
+     ! Prevent He_He Rdfs for a single he atom:
+     IF (helium%atoms <= 1) THEN
+        helium%rdf_he_he = .FALSE.
+     END IF
+
       helium%rdf_num = 0
       IF (helium%rdf_sol_he) THEN
          IF (helium%solute_present) THEN