Arbitrary order Exchange-Correlation functional library
The main interface is in
XC_MAX_ORDER is defined to the highest order derivatives you need
(and not higher) in
Warning: Using a too large value for
XC_MAX_ORDER makes compilation slow
and the generated code huge.
Building a debug/development version
Edit the Makefile that matches your compiler (Makefile.gcc or Makefile.intel or ...) to set CXX (C++ compiler) and flags and run
$ make -f Makefile.gcc
(or using the corresponding Makefile) This will create the library file
Building an optimized version
Edit the Makefile that matches your compiler (Makefile.gcc or Makefile.intel or
...) and add
-DNDEBUG to the compiler flags.
Add optimization compiler options. Make sure your compiler performs inlining
(-O3 with gcc).