LibXC: Add section for every functional

SIRIUS: Append XC_ to LibXC functional names if absent
cp2k · Mar 5, 2021 · a3c0186 · a3c0186
1 parent 439702f
commit a3c0186
Show file tree

Hide file tree

Showing 62 changed files with 747 additions and 636 deletions.
diff --git a/data/xc_section/vdW-DF-cx.sec b/data/xc_section/vdW-DF-cx.sec
@@ -6,9 +6,8 @@
 #
     &XC
       &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_LV_RPW86
-        &END LIBXC
+        &GGA_X_LV_RPW86
+        &END GGA_X_LV_RPW86
         &PW92
         &END PW92
       &END XC_FUNCTIONAL

diff --git a/data/xc_section/vdW-DF-cx0p.sec b/data/xc_section/vdW-DF-cx0p.sec
@@ -8,10 +8,9 @@
 #
     &XC
       &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_LV_RPW86
+        &GGA_X_LV_RPW86
           SCALE 0.80
-        &END LIBXC
+        &END GGA_X_LV_RPW86
         &PW92
         &END PW92
       &END XC_FUNCTIONAL

diff --git a/data/xc_section/vdW-DF-optB88.sec b/data/xc_section/vdW-DF-optB88.sec
@@ -7,9 +7,8 @@
 #
     &XC
       &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_OPTB88_VDW
-        &END LIBXC
+        &GGA_X_OPTB88_VDW
+        &END GGA_X_OPTB88_VDW
         &PW92
         &END PW92
       &END XC_FUNCTIONAL

diff --git a/data/xc_section/vdW-DF-optPBE.sec b/data/xc_section/vdW-DF-optPBE.sec
@@ -7,9 +7,8 @@
 #
     &XC
       &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_OPTPBE_VDW
-        &END LIBXC
+        &GGA_X_OPTPBE_VDW
+        &END GGA_X_OPTPBE_VDW
         &PW92
         &END PW92
       &END XC_FUNCTIONAL

diff --git a/data/xc_section/vdW-DF1-C09.sec b/data/xc_section/vdW-DF1-C09.sec
@@ -5,9 +5,8 @@
 #
     &XC
       &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_C09X
-        &END LIBXC
+        &GGA_X_C09X
+        &END GGA_X_C09X
         &PW92
         &END PW92
       &END XC_FUNCTIONAL

diff --git a/data/xc_section/vdW-DF2-b86r.sec b/data/xc_section/vdW-DF2-b86r.sec
@@ -5,9 +5,8 @@
 #
     &XC
       &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_B86_R
-        &END LIBXC
+        &GGA_X_B86_R
+        &END GGA_X_B86_R
         &PW92
         &END PW92
       &END XC_FUNCTIONAL

diff --git a/data/xc_section/vdW-DF2.sec b/data/xc_section/vdW-DF2.sec
@@ -6,9 +6,8 @@
 #
     &XC
       &XC_FUNCTIONAL
-        &LIBXC
-          FUNCTIONAL XC_GGA_X_RPW86
-        &END LIBXC
+        &GGA_X_RPW86
+        &END GGA_X_RPW86
         &PW92
         &END PW92
       &END XC_FUNCTIONAL

diff --git a/src/input_cp2k_check.F b/src/input_cp2k_check.F
@@ -173,11 +173,9 @@ SUBROUTINE xc_functionals_expand(functionals, xc_section)
          !The cp2k-native PW92 gives disagreeing results (in the 0.01E_H
          !decimal) and yields inconsistent forces in a DEBUG run.
          !(rk, 6.3.2014)
-         CALL section_vals_val_set(functionals, "LIBXC%_SECTION_PARAMETERS_", & !60%LDA
+         CALL section_vals_val_set(functionals, "LDA_C_PW%_SECTION_PARAMETERS_", & !60%LDA
                                    l_val=.TRUE.)
-         CALL section_vals_val_set(functionals, "LIBXC%FUNCTIONAL", &
-                                   c_val="LDA_C_PW")
-         CALL section_vals_val_set(functionals, "LIBXC%SCALE", &
+         CALL section_vals_val_set(functionals, "LDA_C_PW%SCALE", &
                                    r_val=0.6001664769_dp)
 
          CALL section_vals_val_set(functionals, "BEEF%_SECTION_PARAMETERS_", & !BEEF exchange

diff --git a/src/input_cp2k_xc.F b/src/input_cp2k_xc.F
@@ -51,6 +51,7 @@ MODULE input_cp2k_xc
         xc_old_f_routine, xc_pbe_orig, xc_pbe_rev, xc_pbe_sol, xc_rho_nn10, xc_rho_nn50, &
         xc_rho_no_smooth, xc_rho_spline2_smooth, xc_rho_spline3_smooth, xc_test_lsd_f_routine, &
         xgga_b88x, xgga_ev93, xgga_opt, xgga_pbex, xgga_pw86, xgga_pw91, xgga_revpbe
+   USE xc_libxc,                        ONLY: libxc_add_sections
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -76,7 +77,8 @@ SUBROUTINE create_xc_fun_section(section)
 
       CPASSERT(.NOT. ASSOCIATED(section))
       CALL section_create(section, __LOCATION__, name="xc_functional", &
-                          description="The xc functional to use", &
+                          description="The xc functional to use. For Functionals "// &
+                          "of the LibXC library use the appropriate section.", &
                           n_keywords=0, n_subsections=4, repeats=.FALSE., &
                           citations=(/Ortiz1994, Becke1988, Perdew1996, Zhang1998, Lee1988, &
                                       Heyd2004, Vosko1980, Goedecker1996, Perdew1981, &
@@ -283,6 +285,8 @@ SUBROUTINE create_xc_fun_section(section)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
+      CALL libxc_add_sections(section)
+
       CALL section_create(subsection, __LOCATION__, name="CS1", &
                           description="Uses the CS1 functional", &
                           n_keywords=0, n_subsections=0, repeats=.FALSE.)
@@ -789,7 +793,9 @@ SUBROUTINE create_libxc_section(section, name, description, usage)
                           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.)
+                          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", &

diff --git a/src/sirius_interface.F b/src/sirius_interface.F
@@ -70,6 +70,7 @@ MODULE sirius_interface
         sirius_option_set_double, sirius_option_set_int, sirius_option_set_logical, &
         sirius_option_set_string, sirius_set_atom_position, sirius_set_atom_type_dion, &
         sirius_set_atom_type_radial_grid, sirius_set_lattice_vectors, sirius_update_ground_state
+   USE xc_libxc,                        ONLY: libxc_check_existence_in_libxc
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -181,8 +182,16 @@ SUBROUTINE cp_sirius_create_env(pwdft_env)
                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)
-                  CALL sirius_option_add_string_to(sctx, 'parameters', 'xc_functionals', section_name)
+                  IF (section_name(1:3) == "XC_") THEN
+                     CALL sirius_option_add_string_to(sctx, 'parameters', 'xc_functionals', section_name)
+                  ELSE
+                     CALL sirius_option_add_string_to(sctx, 'parameters', 'xc_functionals', "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_option_add_string_to(sctx, 'parameters', 'xc_functionals', "XC_"//TRIM(xc_fun%section%name))
             ENDIF
          END DO
       ENDIF

diff --git a/src/xc/xc_derivatives.F b/src/xc/xc_derivatives.F
@@ -323,7 +323,12 @@ SUBROUTINE xc_functional_get_info(functional, lsd, reference, shortform, &
       CASE ("SRLDA")
          CALL sr_lda_info(reference, shortform, lsd, needs, max_deriv)
       CASE default
-         CPABORT("unknown functional '"//TRIM(functional%section%name)//"'")
+         ! If the functional has not been implemented internally, it's from 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)
+         ENDIF
       END SELECT
    END SUBROUTINE xc_functional_get_info
 
@@ -551,7 +556,12 @@ SUBROUTINE xc_functional_eval(functional, lsd, rho_set, deriv_set, deriv_order)
             CALL sr_lda_eval(rho_set, deriv_set, deriv_order, functional)
          END IF
       CASE default
-         CPABORT("unknown functional '"//TRIM(functional%section%name)//"'")
+         ! If functional not natively supported, ask 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)
+         ENDIF
       END SELECT
 
       CALL timestop(handle)