FAB update embedding

cp2k · Apr 8, 2019 · 612a322 · 612a322
1 parent 402e069
commit 612a322
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Showing 5 changed files with 503 additions and 12 deletions.
diff --git a/src/embed_types.F b/src/embed_types.F
@@ -76,14 +76,14 @@ MODULE embed_types
       INTEGER                                   :: n_iter, i_iter, dimen_aux, last_accepted, dimen_var_aux
       REAL(KIND=dp)                             :: lambda, allowed_decrease, max_trad, min_trad, &
                                                    grad_norm
-      TYPE(pw_p_type), POINTER                  :: const_pot
-      TYPE(pw_p_type), DIMENSION(:), POINTER    :: prev_grid_grad, prev_grid_pot, prev_subsys_dens
+      TYPE(pw_p_type), POINTER                  :: const_pot, prev_embed_pot, prev_spin_embed_pot
+      TYPE(pw_p_type), DIMENSION(:), POINTER    :: prev_grid_grad, prev_grid_pot, prev_subsys_dens, v_w
       REAL(KIND=dp)                             :: reg_term, trust_rad, conv_max, conv_int, &
                                                    conv_max_spin, conv_int_spin, step_len
       LOGICAL                                   :: accept_step, newton_step, level_shift, steep_desc, &
                                                    add_const_pot, converged, read_embed_pot, &
                                                    read_embed_pot_cube, change_spin, open_shell_embed, &
-                                                   grid_opt, leeuwen
+                                                   grid_opt, leeuwen, fab
       INTEGER, ALLOCATABLE, DIMENSION(:)        :: all_nspins
       TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri ! Needed to store integrals
 

diff --git a/src/force_env_methods.F b/src/force_env_methods.F
@@ -1845,7 +1845,7 @@ SUBROUTINE dfet_embedding(force_env, ref_subsys_number, energies, converged_embe
          IF ((i_iter .GT. 1) .AND. (.NOT. opt_embed%steep_desc)) CALL step_control(opt_embed)
 
          ! Print density difference
-         CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
+         !CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
          IF (opt_embed%open_shell_embed) THEN ! Spin part
             CALL print_rho_spin_diff(diff_rho_spin, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .FALSE.)
          ENDIF
@@ -1870,7 +1870,7 @@ SUBROUTINE dfet_embedding(force_env, ref_subsys_number, energies, converged_embe
                                  force_env%sub_force_env(cluster_subsys_num)%force_env%qs_env)
 
       ! Print final density difference
-      CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .TRUE.)
+      !CALL print_rho_diff(diff_rho_r, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .TRUE.)
       IF (opt_embed%open_shell_embed) THEN ! Spin part
          CALL print_rho_spin_diff(diff_rho_spin, i_iter, force_env%sub_force_env(ref_subsys_number)%force_env%qs_env, .TRUE.)
       ENDIF
@@ -2086,4 +2086,3 @@ SUBROUTINE dmfet_embedding(force_env, ref_subsys_number, energies, converged_emb
    END SUBROUTINE dmfet_embedding
 
 END MODULE force_env_methods
-
diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -5830,7 +5830,7 @@ SUBROUTINE create_optimize_embed(section)
       CPASSERT(.NOT. ASSOCIATED(section))
       CALL section_create(section, name="OPT_EMBED", &
                           description="This section specifies optional parameters for DFT embedding potential optimization.", &
-                          n_keywords=16, n_subsections=4, repeats=.FALSE.)
+                          n_keywords=17, n_subsections=4, repeats=.FALSE.)
 
       NULLIFY (keyword)
 
@@ -5906,8 +5906,15 @@ SUBROUTINE create_optimize_embed(section)
                           usage="LEEUWEN-BAERENDS .TRUE.", &
                           default_l_val=.FALSE.)
       CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, name="FAB", &
+                          description="Finzel-Ayers-Bultinck iterative update. Alternative to Wu-Yang. ", &
+                          usage="FAB .TRUE.", &
+                          default_l_val=.FALSE.)
+      CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
+
       CALL keyword_create(keyword, name="ADD_CONST_POT", &
                           description="Apply level shift in the  "// &
                           "optimization of the embedding potential.", &