Remove deprecated sections LIBXC and KE_LIBXC (#1921)

src/atom_output.F

@@ -23,11 +23,8 @@ MODULE atom_output
         do_rhf_atom, do_rks_atom, do_rohf_atom, do_sczoramp_atom, do_uhf_atom, do_uks_atom, &
         do_zoramp_atom, poly_conf, xc_none
    USE input_cp2k_check,                ONLY: xc_functionals_expand
-   USE input_section_types,             ONLY: section_vals_duplicate,&
-                                              section_vals_get,&
-                                              section_vals_get_subs_vals,&
+   USE input_section_types,             ONLY: section_vals_get_subs_vals,&
                                               section_vals_get_subs_vals2,&
-                                              section_vals_release,&
                                               section_vals_type,&
                                               section_vals_val_get
    USE kinds,                           ONLY: default_string_length,&
@@ -38,8 +35,7 @@ MODULE atom_output
    USE physcon,                         ONLY: evolt
    USE xc_derivatives,                  ONLY: xc_functional_get_info
    USE xc_libxc,                        ONLY: libxc_check_existence_in_libxc,&
-                                              libxc_get_reference_length,&
-                                              libxc_version_info
+                                              libxc_get_reference_length
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -508,13 +504,11 @@ SUBROUTINE atom_print_method(atom, iw)
       INTEGER, INTENT(IN)                                :: iw
 
       CHARACTER(len=160)                                 :: shortform
-      CHARACTER(len=20)                                  :: tmpStr
+      CHARACTER(LEN=20)                                  :: tmpStr
       CHARACTER(len=:), ALLOCATABLE                      :: reference
-      INTEGER                                            :: i_rep, ifun, il, meth, myfun, n_rep, &
-                                                            reltyp
+      INTEGER                                            :: ifun, il, meth, myfun, reltyp
       LOGICAL                                            :: lsd
-      TYPE(section_vals_type), POINTER                   :: libxc_fun, xc_fun, xc_fun_section, &
-                                                            xc_section
+      TYPE(section_vals_type), POINTER                   :: xc_fun, xc_fun_section, xc_section
 
       NULLIFY (xc_fun, xc_fun_section, xc_section)
 
@@ -609,40 +603,18 @@ SUBROUTINE atom_print_method(atom, iw)
                ifun = ifun + 1
                xc_fun => section_vals_get_subs_vals2(xc_fun_section, i_section=ifun)
                IF (.NOT. ASSOCIATED(xc_fun)) EXIT
-               IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
-                  IF (libxc_check_existence_in_libxc(xc_fun)) THEN
-                     ALLOCATE (CHARACTER(LEN=libxc_get_reference_length(xc_fun, lsd)) :: reference)
-                  ELSE
-                     ALLOCATE (CHARACTER(LEN=20*default_string_length) :: reference)
-                  END IF
-                  CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
-                  WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") &
-                     TRIM(xc_fun%section%name)
-                  DO il = 1, LEN_TRIM(reference), 67
-                     WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
-                  END DO
-                  DEALLOCATE (reference)
+               IF (libxc_check_existence_in_libxc(xc_fun)) THEN
+                  ALLOCATE (CHARACTER(LEN=libxc_get_reference_length(xc_fun, lsd)) :: reference)
                ELSE
-                  ! LIBXC is the only repeatable functional section - for each we need
-                  ! NOT the single values, but the whole section_vals_type independently
-                  CALL section_vals_get(xc_fun, n_repetition=n_rep)
-                  DO i_rep = 1, n_rep
-                     NULLIFY (libxc_fun)
-                     CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
-                     IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
-                     ALLOCATE (CHARACTER(LEN=libxc_get_reference_length(libxc_fun, lsd)) :: reference)
-                     CALL xc_functional_get_info(libxc_fun, lsd=lsd, reference=reference, shortform=shortform)
-                     CALL section_vals_release(libxc_fun)
-                     CALL libxc_version_info(tmpStr)
-                     WRITE (iw, fmt="(A,A,A)") ' FUNCTIONAL| LIBXC Vers. ', TRIM(tmpStr(1:5)), &
-                        ' (Marques, Oliveira, Burnus, CPC 183, 2272 (2012))'
-                     WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") TRIM(shortform)
-                     DO il = 1, LEN_TRIM(reference), 67
-                        WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
-                     END DO
-                     DEALLOCATE (reference)
-                  END DO
+                  ALLOCATE (CHARACTER(LEN=20*default_string_length) :: reference)
                END IF
+               CALL xc_functional_get_info(xc_fun, lsd=lsd, reference=reference, shortform=shortform)
+               WRITE (iw, fmt="(' FUNCTIONAL| ',a,':')") &
+                  TRIM(xc_fun%section%name)
+               DO il = 1, LEN_TRIM(reference), 67
+                  WRITE (iw, fmt="(' FUNCTIONAL| ',a67)") reference(il:)
+               END DO
+               DEALLOCATE (reference)
             END DO
          END IF
       ELSE

src/input_cp2k_xc.F

@@ -14,8 +14,8 @@
 MODULE input_cp2k_xc
    USE bibliography,                    ONLY: &
         Becke1988, Becke1997, BeckeRoussel1989, Goedecker1996, Grimme2006, Grimme2010, Grimme2011, &
-        Heyd2004, Kruse2012, Lee1988, Lehtola2018, Marques2012, Ortiz1994, Perdew1981, Perdew1996, &
-        Perdew2008, Proynov2007, Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998
+        Heyd2004, Kruse2012, Lee1988, Ortiz1994, Perdew1981, Perdew1996, Perdew2008, Proynov2007, &
+        Tao2003, Tran2013, Vosko1980, Wellendorff2012, Zhang1998
    USE cp_output_handling,              ONLY: add_last_numeric,&
                                               cp_print_key_section_create,&
                                               high_print_level
@@ -270,20 +270,6 @@ SUBROUTINE create_xc_fun_section(section)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
-      CALL create_libxc_section(subsection, "LIBXC", &
-                                "Uses functionals from LIBXC, see also "// &
-                                "https://www.tddft.org/programs/libxc/functionals/", &
-                                "FUNCTIONAL GGA_X_PBE")
-      CALL section_add_subsection(section, subsection)
-      CALL section_release(subsection)
-
-      CALL create_libxc_section(subsection, "KE_LIBXC", &
-                                "To be used for KG runs. Uses kinetic energy functionals from LIBXC, "// &
-                                "https://www.tddft.org/programs/libxc/functionals/", &
-                                "FUNCTIONAL GGA_K_LLP")
-      CALL section_add_subsection(section, subsection)
-      CALL section_release(subsection)
-
       CALL libxc_add_sections(section)
 
       CALL section_create(subsection, __LOCATION__, name="CS1", &
@@ -732,54 +718,6 @@ SUBROUTINE create_xc_fun_section(section)
 
    END SUBROUTINE create_xc_fun_section
 
-! **************************************************************************************************
-!> \brief ...
-!> \param section ...
-!> \param name ...
-!> \param description ...
-!> \param usage ...
-! **************************************************************************************************
-   SUBROUTINE create_libxc_section(section, name, description, usage)
-      TYPE(section_type), POINTER                        :: section
-      CHARACTER(len=*), INTENT(in)                       :: name, description, usage
-
-      TYPE(keyword_type), POINTER                        :: keyword
-
-      CPASSERT(.NOT. ASSOCIATED(section))
-      CPASSERT(name == "LIBXC" .OR. name == "KE_LIBXC")
-      NULLIFY (keyword)
-      CALL section_create(section, __LOCATION__, name, description, &
-                          n_keywords=3, n_subsections=0, repeats=.TRUE., &
-                          citations=(/Marques2012, Lehtola2018/))
-      CALL keyword_create(keyword, __LOCATION__, name="_SECTION_PARAMETERS_", &
-                          description="activates functionals from libxc library", &
-                          lone_keyword_l_val=.TRUE., default_l_val=.FALSE., &
-                          deprecation_notice="Instead of &"//name//" with set keyword "// &
-                          "FUNCTIONAL <FUNCTIONAL_KEY> use the section &<FUNCTIONAL_KEY>.")
-      CALL section_add_keyword(section, keyword)
-      CALL keyword_release(keyword)
-      CALL keyword_create(keyword, __LOCATION__, name="FUNCTIONAL", &
-                          description="name of the functional, see also "// &
-                          "https://www.tddft.org/programs/libxc/functionals/ "// &
-                          "The precise list of available functionals depends on "// &
-                          "the version of the linked libxc.", &
-                          usage=usage, type_of_var=char_t)
-      CALL section_add_keyword(section, keyword)
-      CALL keyword_release(keyword)
-      CALL keyword_create(keyword, __LOCATION__, name="SCALE", &
-                          description="scaling factors for the functional", &
-                          usage="SCALE 0.8", type_of_var=real_t, &
-                          default_r_val=1.0_dp)
-      CALL section_add_keyword(section, keyword)
-      CALL keyword_release(keyword)
-      CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
-                          description="list of external parameters for the functional", &
-                          usage="PARAMETERS 0.3 [0.5 [1.4]]", type_of_var=real_t, &
-                          default_r_vals=(/HUGE(0.0_dp)/), n_var=-1)
-      CALL section_add_keyword(section, keyword)
-      CALL keyword_release(keyword)
-   END SUBROUTINE
-
 ! **************************************************************************************************
 !> \brief creates the structure of the section needed to select an xc potential
 !> \param section the section that will be created

src/sirius_interface.F

@@ -72,7 +72,6 @@ MODULE sirius_interface
         sirius_option_get_info, sirius_option_get_section_length, sirius_option_set, &
         sirius_set_atom_position, sirius_set_atom_type_dion, sirius_set_atom_type_radial_grid, &
         sirius_set_lattice_vectors, sirius_set_mpi_grid_dims, sirius_update_ground_state
-   USE xc_libxc,                        ONLY: libxc_check_existence_in_libxc
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -176,28 +175,14 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
       ! manually is prone to errors
 
       IF (ASSOCIATED(xc_section)) THEN
-         !     LIBXC is the only repeatable functional section - for each we need
-         !     NOT the single values, but the whole section_vals_type independently
          ifun = 0
          DO
             ifun = ifun + 1
             xc_fun => section_vals_get_subs_vals2(xc_section, i_section=ifun)
             IF (.NOT. ASSOCIATED(xc_fun)) EXIT
-            IF (TRIM(xc_fun%section%name) == "LIBXC") THEN
-               CALL section_vals_get(xc_fun, n_repetition=n)
-               DO i = 1, n
-                  CALL section_vals_val_get(xc_fun, "FUNCTIONAL", i_rep_section=i, c_val=section_name)
-                  IF (section_name(1:3) == "XC_") THEN
-                     CALL sirius_add_xc_functional(sctx, section_name)
-                  ELSE
-                     CALL sirius_add_xc_functional(sctx, "XC_"//section_name)
-                  END IF
-               END DO
-            ELSE IF (libxc_check_existence_in_libxc(xc_fun)) THEN
-               ! Here, we do not have to check whether the functional name starts with XC_
-               ! because we only allow the shorter form w/o XC_
-               CALL sirius_add_xc_functional(sctx, "XC_"//TRIM(xc_fun%section%name))
-            END IF
+            ! Here, we do not have to check whether the functional name starts with XC_
+            ! because we only allow the shorter form w/o XC_
+            CALL sirius_add_xc_functional(sctx, "XC_"//TRIM(xc_fun%section%name))
          END DO
       END IF
 

src/xc/xc_derivatives.F

@@ -8,10 +8,7 @@
 ! **************************************************************************************************
 MODULE xc_derivatives
 
-   USE input_section_types,             ONLY: section_vals_duplicate,&
-                                              section_vals_get,&
-                                              section_vals_get_subs_vals2,&
-                                              section_vals_release,&
+   USE input_section_types,             ONLY: section_vals_get_subs_vals2,&
                                               section_vals_type,&
                                               section_vals_val_get
    USE kinds,                           ONLY: dp
@@ -226,12 +223,6 @@ SUBROUTINE xc_functional_get_info(functional, lsd, reference, shortform, &
          ELSE
             CALL optx_lda_info(reference, shortform, needs, max_deriv)
          END IF
-      CASE ("LIBXC", "KE_LIBXC")
-         IF (lsd) THEN
-            CALL libxc_lsd_info(functional, reference, shortform, needs, max_deriv, print_warn)
-         ELSE
-            CALL libxc_lda_info(functional, reference, shortform, needs, max_deriv, print_warn)
-         END IF
       CASE ("CS1")
          IF (lsd) THEN
             CALL cs1_lsd_info(reference, shortform, needs, max_deriv)
@@ -431,12 +422,6 @@ SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order)
          ELSE
             CALL optx_lda_eval(rho_set, deriv_set, deriv_order, functional)
          END IF
-      CASE ("LIBXC", "KE_LIBXC")
-         IF (lsd) THEN
-            CALL libxc_lsd_eval(rho_set, deriv_set, deriv_order, functional)
-         ELSE
-            CALL libxc_lda_eval(rho_set, deriv_set, deriv_order, functional)
-         END IF
       CASE ("CS1")
          IF (lsd) THEN
             CALL cs1_lsd_eval(rho_set, deriv_set, deriv_order)
@@ -582,37 +567,20 @@ SUBROUTINE xc_functionals_eval(functionals, lsd, rho_set, deriv_set, &
       TYPE(xc_derivative_set_type), POINTER              :: deriv_set
       INTEGER, INTENT(in)                                :: deriv_order
 
-      INTEGER                                            :: i_rep, ifun, n_rep
-      TYPE(section_vals_type), POINTER                   :: libxc_fun, xc_fun
+      INTEGER                                            :: ifun
+      TYPE(section_vals_type), POINTER                   :: xc_fun
 
       CPASSERT(ASSOCIATED(functionals))
       ifun = 0
       DO
          ifun = ifun + 1
          xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
          IF (.NOT. ASSOCIATED(xc_fun)) EXIT
-         IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
-            CALL xc_functional_eval(xc_fun, &
-                                    lsd=lsd, &
-                                    rho_set=rho_set, &
-                                    deriv_set=deriv_set, &
-                                    deriv_order=deriv_order)
-         ELSE
-            ! LIBXC is the only repeatable functional section - for each we need
-            ! NOT the single values, but the whole section_vals_type independently
-            CALL section_vals_get(xc_fun, n_repetition=n_rep)
-            DO i_rep = 1, n_rep
-               NULLIFY (libxc_fun)
-               CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
-               IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
-               CALL xc_functional_eval(libxc_fun, &
-                                       lsd=lsd, &
-                                       rho_set=rho_set, &
-                                       deriv_set=deriv_set, &
-                                       deriv_order=deriv_order)
-               CALL section_vals_release(libxc_fun)
-            END DO
-         END IF
+         CALL xc_functional_eval(xc_fun, &
+                                 lsd=lsd, &
+                                 rho_set=rho_set, &
+                                 deriv_set=deriv_set, &
+                                 deriv_order=deriv_order)
       END DO
    END SUBROUTINE xc_functionals_eval
 
@@ -634,9 +602,9 @@ FUNCTION xc_functionals_get_needs(functionals, lsd, add_basic_components) &
       LOGICAL, INTENT(in), OPTIONAL                      :: add_basic_components
       TYPE(xc_rho_cflags_type)                           :: needs
 
-      INTEGER                                            :: i_rep, ifun, n_rep
+      INTEGER                                            :: ifun
       LOGICAL                                            :: my_add_basic_components
-      TYPE(section_vals_type), POINTER                   :: libxc_fun, xc_fun
+      TYPE(section_vals_type), POINTER                   :: xc_fun
 
       my_add_basic_components = .FALSE.
       IF (PRESENT(add_basic_components)) my_add_basic_components = add_basic_components
@@ -649,20 +617,7 @@ FUNCTION xc_functionals_get_needs(functionals, lsd, add_basic_components) &
          ifun = ifun + 1
          xc_fun => section_vals_get_subs_vals2(functionals, i_section=ifun)
          IF (.NOT. ASSOCIATED(xc_fun)) EXIT
-         IF (TRIM(xc_fun%section%name) /= "LIBXC") THEN
-            CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs)
-         ELSE
-            ! LIBXC is the only repeatable functional section - for each we need
-            ! NOT the single values, but the whole section_vals_type independently
-            CALL section_vals_get(xc_fun, n_repetition=n_rep)
-            DO i_rep = 1, n_rep
-               NULLIFY (libxc_fun)
-               CALL section_vals_duplicate(xc_fun, libxc_fun, i_rep_start=i_rep, i_rep_end=i_rep)
-               IF (.NOT. ASSOCIATED(libxc_fun)) EXIT
-               CALL xc_functional_get_info(libxc_fun, lsd=lsd, needs=needs)
-               CALL section_vals_release(libxc_fun)
-            END DO
-         END IF
+         CALL xc_functional_get_info(xc_fun, lsd=lsd, needs=needs)
       END DO
 
       IF (my_add_basic_components) THEN