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dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
57 stars 32 forks source link

IBM xlC compiler and xcfun #52

Closed miroi closed 4 years ago

miroi commented 6 years ago

Hello,

xcfun is not adapted for xlc, xlC compilers, right ?

In DIRAC I get these compilation errors below. I guess the recommendation is to avoid xlC compiler and use g++ instead, right ?

[  1%] Performing build step for 'xcfun'
[  1%] Building CXX object src/CMakeFiles/xcfun.dir/functionals/beckex.cpp.o
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,2,0> (*)(const densvars<taylor<double,2,0> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<2,0>(taylor<double,2,0> (*)(const densvars<taylor<double,2,0> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,5,0> (*)(const densvars<taylor<double,5,0> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<5,0>(taylor<double,5,0> (*)(const densvars<taylor<double,5,0> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,2,1> (*)(const densvars<taylor<double,2,1> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<2,1>(taylor<double,2,1> (*)(const densvars<taylor<double,2,1> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,5,1> (*)(const densvars<taylor<double,5,1> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<5,1>(taylor<double,5,1> (*)(const densvars<taylor<double,5,1> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,2,2> (*)(const densvars<taylor<double,2,2> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<2,2>(taylor<double,2,2> (*)(const densvars<taylor<double,2,2> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,5,2> (*)(const densvars<taylor<double,5,2> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<5,2>(taylor<double,5,2> (*)(const densvars<taylor<double,5,2> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,2,3> (*)(const densvars<taylor<double,2,3> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<2,3>(taylor<double,2,3> (*)(const densvars<taylor<double,2,3> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,5,3> (*)(const densvars<taylor<double,5,3> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<5,3>(taylor<double,5,3> (*)(const densvars<taylor<double,5,3> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,2,4> (*)(const densvars<taylor<double,2,4> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<2,4>(taylor<double,2,4> (*)(const densvars<taylor<double,2,4> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,5,4> (*)(const densvars<taylor<double,5,4> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<5,4>(taylor<double,5,4> (*)(const densvars<taylor<double,5,4> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,2,5> (*)(const densvars<taylor<double,2,5> > &)" cannot be converted to type "void *".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 68.8: 1540-0700 (I) The previous message was produced while processing "functional::energy_fun<2,5>(taylor<double,2,5> (*)(const densvars<taylor<double,2,5> > &))".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functionals/beckex.cpp", line 169.5: 1540-0700 (I) The previous message was produced while processing "setup_beckexsr(functional &)".
"/gpfs/home/ilias/work/qch/software/dirac/devel_trunk/src/xcfun/src/functional.h", line 77.49: 1540-0216 (W) An expression of type "taylor<double,5,5> (*)(const densvars<taylor<double,5,5> > &)" cannot be converted to type "void *".
bast commented 6 years ago

Hi Miro - as far as I know this is a correct observation and I recommend g++.

miroi commented 6 years ago

Fine. Is it mentioned in the manual ? If yes, we can close this ticket.

bast commented 6 years ago

I am not sure it is mentioned. Would you mind contributing a patch for that?