Building with the development version of libxc

Ondrej Marsalek ondrej.... at gmail.com
Tue Dec 15 20:52:11 UTC 2015


Dear CP2K developers,

I was trying to build the development version of CP2K with the
development version of libxc and I got errors regarding unrecognized
libxc functional names. Specifically, I had to make the below changes
to compile successfully. They are guesses based closest names in the
libxc Fortran module, I don't claim this is the right way to resolve
it.

Best regards,
Ondrej


Index: cp2k/src/xc/xc_libxc_wrap.F
===================================================================
--- cp2k/src/xc/xc_libxc_wrap.F (revision 16441)
+++ cp2k/src/xc/xc_libxc_wrap.F (working copy)
@@ -56,14 +56,14 @@
                                              XC_HYB_GGA_XC_O3LYP,&
                                              XC_HYB_GGA_XC_X3LYP,&
                                              XC_HYB_GGA_X_N12_SX,&
-                                             XC_HYB_MGGA_X_M11,&
+                                             XC_MGGA_X_M11,&
                                              XC_LDA_C_1D_CSC,&
                                              XC_LDA_C_2D_PRM,&
                                              XC_LDA_C_XALPHA,&
                                              XC_LDA_X,&
                                              XC_LDA_X_1D,&
                                              XC_MGGA_X_M11_L,&
-                                             XC_MGGA_X_MS2H,&
+                                             XC_HYB_MGGA_X_MS2H,&
                                              XC_MGGA_X_TB09
   USE kinds,                           ONLY: dp
   USE xc_f90_lib_m,                    ONLY: xc_f90_func_end,&



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