Bug fix for parallel runs (#1700)

cp2k · Oct 28, 2021 · 72bf2a5 · 72bf2a5
1 parent 592eca0
commit 72bf2a5
Showing 1 changed file with 6 additions and 7 deletions.
diff --git a/src/ex_property_calculation.F b/src/ex_property_calculation.F
@@ -66,7 +66,7 @@ MODULE ex_property_calculation
 
    PRIVATE
 
-! *** Global parameters ***
+   ! Global parameters
 
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ex_property_calculation'
 
@@ -126,7 +126,7 @@ SUBROUTINE ex_properties(qs_env, matrix_pe, p_env)
          iounit = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
       ELSE
          iounit = -1
-      ENDIF
+      END IF
 
       print_key => section_vals_get_subs_vals(section_vals=qs_env%input, &
                                               subsection_name="DFT%PRINT%MOMENTS")
@@ -243,17 +243,18 @@ SUBROUTINE ex_properties(qs_env, matrix_pe, p_env)
                   END DO
                   CALL dbcsr_deallocate_matrix_set(moments)
                END IF
-               !
+
+               tdip = -(rdip + pedip + pdip + cdip)
+
                IF (unit_nr > 0) THEN
-                  tdip = -(rdip + pedip + pdip + cdip)
                   WRITE (unit_nr, "(T3,A)") "Dipoles are based on the traditional operator."
                   dd = SQRT(SUM(tdip(1:3)**2))*debye
                   WRITE (unit_nr, "(T3,A)") "Dipole moment [Debye]"
                   WRITE (unit_nr, "(T5,3(A,A,F14.8,1X),T60,A,T67,F14.8)") &
                      (TRIM(rlab(i)), "=", tdip(i)*debye, i=1, 3), "Total=", dd
                   WRITE (unit_nr, FMT="(T2,A,T61,E20.12)") ' DIPOLE : CheckSum  =', SUM(ABS(tdip))
                END IF
-            ENDIF
+            END IF
          END IF
 
          CALL get_qs_env(qs_env=qs_env, results=results)
@@ -269,6 +270,4 @@ SUBROUTINE ex_properties(qs_env, matrix_pe, p_env)
 
    END SUBROUTINE ex_properties
 
-! **************************************************************************************************
-
 END MODULE ex_property_calculation