Efield: only track old branch if force calculation

cp2k · Nov 27, 2018 · a5af04e · a5af04e
1 parent d4e4bcc
commit a5af04e
Showing 1 changed file with 8 additions and 6 deletions.
diff --git a/src/qs_efield_berry.F b/src/qs_efield_berry.F
@@ -1064,12 +1064,14 @@ SUBROUTINE qs_dispfield_derivatives(qs_env, just_energy, calculate_forces)
          IF (cqi(idir) > pi) cqi(idir) = cqi(idir)-twopi
          IF (cqi(idir) < -pi) cqi(idir) = cqi(idir)+twopi
          ! now check for log branch
-         IF (ABS(efield%polarisation(idir)-cqi(idir)) > pi) THEN
-            di(idir) = (efield%polarisation(idir)-cqi(idir))/pi
-            DO i = 1, 10
-               cqi(idir) = cqi(idir)+SIGN(1.0_dp, di(idir))*twopi
-               IF (ABS(efield%polarisation(idir)-cqi(idir)) < pi) EXIT
-            END DO
+         IF (calculate_forces) THEN
+            IF (ABS(efield%polarisation(idir)-cqi(idir)) > pi) THEN
+               di(idir) = (efield%polarisation(idir)-cqi(idir))/pi
+               DO i = 1, 10
+                  cqi(idir) = cqi(idir)+SIGN(1.0_dp, di(idir))*twopi
+                  IF (ABS(efield%polarisation(idir)-cqi(idir)) < pi) EXIT
+               END DO
+            END IF
          END IF
       END DO
       DO idir = 1, 3