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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