xTB Halogen correction term

cp2k · Mar 19, 2019 · 48e8a07 · 48e8a07
1 parent 501656d
commit 48e8a07
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Showing 8 changed files with 262 additions and 53 deletions.
diff --git a/src/common/bibliography.F b/src/common/bibliography.F
@@ -83,7 +83,7 @@ MODULE bibliography
                             Becke1988b, Migliore2009, Mavros2015, Holmberg2017, Marek2014, &
                             Stoychev2016, Futera2017, Bailey2006, Papior2017, Lehtola2018, &
                             Brieuc2016, Barca2018, Scheiber2018, Huang2011, Heaton_Burgess2007, &
-                            Schuett2018, Holmberg2018, Togo2018, Staub2019
+                            Schuett2018, Holmberg2018, Togo2018, Staub2019, Grimme2017
 
 CONTAINS
 
@@ -1806,6 +1806,25 @@ SUBROUTINE add_all_references()
                          "ER"), &
                          DOI="10.1002/jcc.21759")
 
+      CALL add_reference(key=Grimme2017, ISI_record=s2a( &
+                         "PT J", &
+                         "AU Grimme, S", &
+                         "   Bannwarth, C", &
+                         "   Shushkov, P", &
+                         "AF Grimme, Stefan", &
+                         "   Bannwarth, Christoph", &
+                         "   Shushkov, Philip", &
+                         "TI A Robust and Accurate Tight-Binding Quantum Chemical Method for", &
+                         "   Structures, Vibrational Frequencies, and Noncovalent Interactions of", &
+                         "   Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86) ", &
+                         "SO Journal of Chemical Theory and Computation", &
+                         "PY 2017", &
+                         "VL 13", &
+                         "BP 1989", &
+                         "DI 10.1021/acs.jctc.7b00118", &
+                         "ER"), &
+                         DOI="10.1021/acs.jctc.7b00118")
+
       CALL add_reference(key=Branduardi2007, ISI_record=s2a( &
                          "PT J", &
                          "AU Branduardi, D", &

diff --git a/src/cp_control_types.F b/src/cp_control_types.F
@@ -109,6 +109,7 @@ MODULE cp_control_types
       REAL(KIND=dp)                        :: ken
       REAL(KIND=dp)                        :: kxr, kx2
       !
+      LOGICAL                              :: xb_interaction
       REAL(KIND=dp)                        :: xb_radius
       !
       CHARACTER(LEN=default_string_length), &

diff --git a/src/cp_control_utils.F b/src/cp_control_utils.F
@@ -1079,13 +1079,16 @@ SUBROUTINE read_qs_section(qs_control, qs_section)
          qs_control%xtb_control%kcnd = scal(3)
          CALL section_vals_val_get(xtb_parameter, "EN_CONSTANT", r_vals=scal)
          qs_control%xtb_control%ken = scal(1)
+         ! XB
+         CALL section_vals_val_get(xtb_section, "USE_HALOGEN_CORRECTION", &
+              l_val=qs_control%xtb_control%xb_interaction)
          CALL section_vals_val_get(xtb_parameter, "HALOGEN_BINDING", r_vals=scal)
          qs_control%xtb_control%kxr = scal(1)
          qs_control%xtb_control%kx2 = scal(2)
-         ! Kab
-         CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
          ! XB_radius
          CALL section_vals_val_get(xtb_parameter, "XB_RADIUS", r_val=qs_control%xtb_control%xb_radius)
+         ! Kab
+         CALL section_vals_val_get(xtb_parameter, "KAB_PARAM", n_rep_val=n_rep)
          IF (n_rep > 0) THEN
             ALLOCATE (qs_control%xtb_control%kab_param(3, n_rep))
             DO j = 1, n_rep

diff --git a/src/input_cp2k_tb.F b/src/input_cp2k_tb.F
@@ -13,6 +13,7 @@ MODULE input_cp2k_tb
 !qxtb citation
    USE bibliography,                    ONLY: Elstner1998,&
                                               Hu2007,&
+                                              Grimme2017,&
                                               Porezag1995,&
                                               Seifert1996,&
                                               Zhechkov2005
@@ -133,9 +134,8 @@ SUBROUTINE create_xtb_control_section(section)
       CPASSERT(.NOT. ASSOCIATED(section))
       CALL section_create(section, "xTB", &
                           description="Parameters needed to set up the xTB methods", &
-                          n_keywords=1, n_subsections=1, repeats=.FALSE.)
-!qxtb                     n_keywords=1, n_subsections=1, repeats=.FALSE., &
-!qxtb                     citations=(/GRIMME2017/))
+                          n_keywords=1, n_subsections=1, repeats=.FALSE., &
+                          citations=(/GRIMME2017/))
 
       NULLIFY (subsection)
       CALL create_xtb_parameter_section(subsection)
@@ -159,6 +159,12 @@ SUBROUTINE create_xtb_control_section(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
+      CALL keyword_create(keyword, name="USE_HALOGEN_CORRECTION", &
+                          description="Use XB interaction term", &
+                          usage="USE_HALOGEN_CORRECTION", default_l_val=.TRUE.)
+      CALL section_add_keyword(section, keyword)
+      CALL keyword_release(keyword)
+
    END SUBROUTINE create_xtb_control_section
 
 ! **************************************************************************************************

diff --git a/src/qs_neighbor_lists.F b/src/qs_neighbor_lists.F
@@ -797,7 +797,7 @@ SUBROUTINE build_qs_neighbor_lists(qs_env, para_env, molecular, force_env_sectio
          END DO
          CALL pair_radius_setup(xb1_atom, xb2_atom, c_radius, c_radius, pair_radius)
          CALL build_neighbor_lists(sab_xb, particle_set, atom2d, cell, pair_radius, &
-                                   subcells=subcells, operator_type="PP", nlname="sab_xb")
+                                   symmetric=.FALSE., subcells=subcells, operator_type="PP", nlname="sab_xb")
          CALL set_ks_env(ks_env=ks_env, sab_xb=sab_xb)
       END IF