1.7.0 not building with recent libxc due to cam_alpha, beta, omega change

[mmarchywka]

ExCorr.cpp is expecting this, apparently no subscripts,

`` double exxScale() const { return funcUnpolarized.cam_omega>0 ? funcUnpolarized.cam_beta : funcUnpolarized.cam_alpha; } double exxOmega() const { return funcUnpolarized.cam_omega; }

The definition in xc.h includes this,

/** Parameters for range-separated hybrids hyb_type[i]: XC_HYB_NONE, XC_HYB_FOCK, XC_HYB_ERF_SR, etc. hyb_omega[i]: the range separation constant hyb_coeff[i]: fraction of exchange, used both for usual hybrids as well as range-separated ones

 N.B. Different conventions for alpha and beta can be found in
 literature. In the convention used in libxc, at short range the
 fraction of exact exchange is cam_alpha+cam_beta, while at long
 range it is cam_alpha.

*/ int hyb_number_terms, *hyb_type; double *hyb_coeff, *hyb_omega; ``

[shankar1729]

Hmm, I can't believe they changed the API again! Could you please post the version of libxc you encountered this with, and the error message you get in jdftx compilation.

If this is a beta version of libxc, I will leave this open for a bit to allow the API to stabilize before adding an ugly version ifdef. In the meantime, please use an older version of libxc.

Best, Shankar

[mmarchywka]

Thanks. From xc_version.h, #define XC_VERSION "7.0.0" #define XC_MAJOR_VERSION 7 #define XC_MINOR_VERSION 0 #define XC_MICRO_VERSION 0 Here is what it says but if you look at the excerpt from xc.h in the original post I think that code captures the problem. I just wasn't sure how to adapt the scalars to arrays,

make [ 1%] Building CXX object CMakeFiles/jdftxlib.dir/electronic/ExCorr.cpp.o /home/ubuntu/dev/jdftx/jdftx-1.7.0/jdftx/electronic/ExCorr.cpp: In member function ‘double FunctionalLibXC::exxScale() const’: /home/ubuntu/dev/jdftx/jdftx-1.7.0/jdftx/electronic/ExCorr.cpp:207:51: error: ‘const xc_func_type {aka const struct xc_func_type}’ has no member named ‘cam_omega’ double exxScale() const { return funcUnpolarized.cam_omega>0 ? funcUnpolarized ^ /home/ubuntu/dev/jdftx/jdftx-1.7.0/jdftx/electronic/ExCorr.cpp:207:81: error: ‘const xc_func_type {aka const struct xc_func_type}’ has no member named ‘cam_beta’ cale() const { return funcUnpolarized.cam_omega>0 ? funcUnpolarized.cam_beta : ^ /home/ubuntu/dev/jdftx/jdftx-1.7.0/jdftx/electronic/ExCorr.cpp:207:108: error: ‘const xc_func_type {aka const struct xc_func_type}’ has no member named ‘cam_alpha’ npolarized.cam_omega>0 ? funcUnpolarized.cam_beta : funcUnpolarized.cam_alpha; ^ /home/ubuntu/dev/jdftx/jdftx-1.7.0/jdftx/electronic/ExCorr.cpp: In member function ‘double FunctionalLibXC::exxOmega() const’: /home/ubuntu/dev/jdftx/jdftx-1.7.0/jdftx/electronic/ExCorr.cpp:208:51: error: ‘const xc_func_type {aka const struct xc_func_type}’ has no member named ‘cam_omega’ double exxOmega() const { return funcUnpolarized.cam_omega; } ^ CMakeFiles/jdftxlib.dir/build.make:1055: recipe for target 'CMakeFiles/jdftxlib.dir/electronic/ExCorr.cpp.o' failed make[2]: *** [CMakeFiles/jdftxlib.dir/electronic/ExCorr.cpp.o] Error 1 CMakeFiles/Makefile2:173: recipe for target 'CMakeFiles/jdftxlib.dir/all' failed make[1]: *** [CMakeFiles/jdftxlib.dir/all] Error 2 Makefile:145: recipe for target 'all' failed make: *** [all] Error 2 marchywka@happy:/home/ubuntu/dev/jdftx/jdftx-1.7.0/build$

[shankar1729]

Looking at this again, the comment in xc.h refers to cam_alpha and cam_beta, and does not specify how the renamed variables connect to cam_alpha and cam_beta.

As mentioned earlier, I'm going to wait on this LibXC version to stabilize before making a change to support it.