embed input

cp2k · Feb 27, 2019 · 462e007 · 462e007
1 parent 467917b
commit 462e007
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Showing 2 changed files with 10 additions and 2 deletions.
diff --git a/src/embed_types.F b/src/embed_types.F
@@ -83,7 +83,7 @@ MODULE embed_types
       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
+                                                   grid_opt, leeuwen
       INTEGER, ALLOCATABLE, DIMENSION(:)        :: all_nspins
       TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri ! Needed to store integrals
 

diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -5990,7 +5990,7 @@ 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=15, n_subsections=4, repeats=.FALSE.)
+                          n_keywords=16, n_subsections=4, repeats=.FALSE.)
 
       NULLIFY (keyword)
 
@@ -6060,6 +6060,14 @@ SUBROUTINE create_optimize_embed(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, name="LEEUWEN-BAERENDS", &
+                          description="Van Leeuwen-Baerends iterative update. Alternative to Wu-Yang "// &
+                          "optimizer. Use only with ADD_CONTST_POT.", &
+                          usage="LEEUWEN-BAERENDS .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.", &