fab update for embedding

cp2k · Apr 8, 2019 · 685e868 · 685e868
1 parent 612a322
commit 685e868
Show file tree

Hide file tree

Showing 5 changed files with 488 additions and 223 deletions.
diff --git a/src/embed_types.F b/src/embed_types.F
@@ -75,7 +75,7 @@ MODULE embed_types
                                                    max_grid_step, max_subsys_dens_diff
       INTEGER                                   :: n_iter, i_iter, dimen_aux, last_accepted, dimen_var_aux
       REAL(KIND=dp)                             :: lambda, allowed_decrease, max_trad, min_trad, &
-                                                   grad_norm
+                                                   grad_norm, vw_cutoff, vw_smooth_cutoff_range
       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, &

diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -5909,12 +5909,26 @@ SUBROUTINE create_optimize_embed(section)
       CALL keyword_release(keyword)
 
       CALL keyword_create(keyword, name="FAB", &
-                          description="Finzel-Ayers-Bultinck iterative update. Alternative to Wu-Yang. ", &
+                          description="Finzel-Ayers-Bultinck iterative update. Generally, not reliable. ", &
                           usage="FAB .TRUE.", &
                           default_l_val=.FALSE.)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, name="VW_CUTOFF", &
+                          description="Cutoff for von Weizsacker potential in "// &
+                          "the FAB optimization procedure.", &
+                          usage="VW_CUTOFF 0.01", default_r_val=0.01_dp)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, name="VW_SMOOTH_CUT_RANGE", &
+                          description="Smooth cutoff range for von Weizsacker potential in "// &
+                          "the FAB optimization procedure.", &
+                          usage="VW_CUTOFF 1.0", default_r_val=1.0_dp)
+      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.", &
@@ -5998,7 +6012,7 @@ SUBROUTINE create_optimize_dmfet(section)
       CALL keyword_release(keyword)
 
       CALL keyword_create(keyword, name="TRUST_RAD", &
-                          description="Maximum number of iterations "// &
+                          description="Step length "// &
                           "in the optimization procedure.", &
                           usage="TRUST_RAD 0.5", default_r_val=0.5_dp)
       CALL section_add_keyword(section, keyword)