bug fix

cp2k · Feb 28, 2019 · b7143ef · b7143ef
1 parent ccd9027
commit b7143ef
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/optimize_embedding_potential.F b/src/optimize_embedding_potential.F
@@ -1380,6 +1380,7 @@ SUBROUTINE opt_embed_step(diff_rho_r, diff_rho_spin, opt_embed, embed_pot, spin_
 
       IF (opt_embed%grid_opt) THEN ! Grid based optimization
 
+         opt_embed%step_len = opt_embed%trust_rad
          CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
          IF (opt_embed%leeuwen) THEN
             CALL Leeuwen_Baerends_potential_update(pw_env, embed_pot, spin_embed_pot, diff_rho_r, diff_rho_spin, &
@@ -1556,7 +1557,6 @@ SUBROUTINE grid_based_step(diff_rho_r, diff_rho_spin, pw_env, opt_embed, embed_p
 
       CALL timeset(routineN, handle)
 
-      opt_embed%step_len = opt_embed%trust_rad
       ! Take the step for spin-free part
       CALL pw_axpy(diff_rho_r%pw, embed_pot%pw, opt_embed%step_len)
       ! Regularize