toolchain/libxc: fix undefined symbol

tools/toolchain/scripts/files/libxc-4.3.0-fix-fortran-iface.patch

@@ -0,0 +1,69 @@
+diff --git a/src/libxc_master.F03 b/src/libxc_master.F03
+index b6a9c5b..2769f2a 100644
+--- a/src/libxc_master.F03
++++ b/src/libxc_master.F03
+@@ -131,8 +131,7 @@ module xc_f03_lib_m
+     xc_f03_mgga_fxc, &
+     xc_f03_mgga_x_tpss_set_params, &
+     xc_f03_mgga_c_tpss_set_params, &
+-    xc_f03_mgga_c_bc95_set_params, &
+-    xc_f03_mgga_c_pkzb_set_params
++    xc_f03_mgga_c_bc95_set_params
+
+
+   integer(c_int), parameter, public :: &
+@@ -692,11 +691,6 @@ module xc_f03_lib_m
+       real(RTYPE), value :: css, copp
+     end subroutine xc_mgga_c_bc95_set_params
+
+-    subroutine xc_mgga_c_pkzb_set_params(p, beta, d, c0_0, c0_1, c0_2, c0_3) bind(c)
+-      import
+-      type(c_ptr), value :: p
+-      real(RTYPE), value :: beta, d, c0_0, c0_1, c0_2, c0_3
+-    end subroutine xc_mgga_c_pkzb_set_params
+   end interface
+
+
+@@ -1326,15 +1320,6 @@ module xc_f03_lib_m
+
+   end subroutine xc_f03_mgga_c_bc95_set_params
+
+-  subroutine xc_f03_mgga_c_pkzb_set_params(p, beta, d, c0_0, c0_1, c0_2, c0_3)
+-    type(xc_f03_func_t), intent(inout) :: p
+-    real(RTYPE),       intent(in)    :: beta, d, c0_0, c0_1, c0_2, c0_3
+-
+-    call xc_mgga_c_pkzb_set_params(p%ptr, beta, d, c0_0, c0_1, c0_2, c0_3)
+-
+-  end subroutine xc_f03_mgga_c_pkzb_set_params
+-
+-    
+   ! Helper functions to convert between C and Fortran strings
+   ! Based on the routines by Joseph M. Krahn
+   function f_to_c_string(f_string) result(c_string)
+diff --git a/src/xc.h b/src/xc.h
+index cfdef48..6c9f3d4 100644
+--- a/src/xc.h
++++ b/src/xc.h
+@@ -272,7 +272,6 @@ void xc_gga_c_pbe_set_params(xc_func_type *p, double beta);
+
+ void xc_mgga_x_tpss_set_params(xc_func_type *p, double b, double c, double e, double kappa, double mu, double BLOC_a, double BLOC_b);
+ void xc_mgga_c_tpss_set_params(xc_func_type *p, double beta, double d, double C0_0, double C0_1, double C0_2, double C0_3);
+-void xc_mgga_c_pkzb_set_params(xc_func_type *p, double beta, double d, double C0_0, double C0_1, double C0_2, double C0_3);
+ void xc_mgga_c_bc95_set_params(xc_func_type *p, double css, double copp);
+
+
+diff --git a/src/xc_f.c b/src/xc_f.c
+index 5f6adec..4609a6e 100644
+--- a/src/xc_f.c
++++ b/src/xc_f.c
+@@ -508,10 +508,4 @@ void FC_FUNC(f90_mgga_c_bc95_set_par, F90_MGGA_C_BC95_SET_PAR)
+   xc_mgga_c_bc95_set_params((xc_func_type *)(*p), *css, *copp);
+ }
+
+-void FC_FUNC(f90_mgga_c_pkzb_set_par, F90_MGGA_C_PKZB_SET_PAR)
+-  (void **p, double *beta, double *d, double *C0_0, double *C0_1, double *C0_2, double *C0_3)
+-{
+-  xc_mgga_c_pkzb_set_params((xc_func_type *)(*p), *beta, *d, *C0_0, *C0_1, *C0_2, *C0_3);
+-}
+-
+ #endif

tools/toolchain/scripts/install_libxc.sh

@@ -39,6 +39,10 @@ case "$with_libxc" in
                 configure
             # patch for libxc 3.0.0 + gcc 6.4.0 (undefined behavior in lda_x.c)
             CFLAGS=`echo ${CFLAGS} |sed 's|-fno-omit-frame-pointer ||g'`
+
+            # patch for libxc 4.3.0 (undefined symbols due to function removal)
+            patch -p1 < "${SCRIPT_DIR}/files/libxc-4.3.0-fix-fortran-iface.patch"
+
             ./configure  --prefix="${pkg_install_dir}" --libdir="${pkg_install_dir}/lib" > configure.log 2>&1
             make -j $NPROCS > make.log 2>&1
             make install > install.log 2>&1