AtomicHF package

Require cmake to compile AtomicHF package.

• Download at MCC Software Archive, DFT Electronic Structure section

• untar the file: tar -zxvf AtomicHF-vx.y-2004MMDD.tgz

• Set environment variables. Without these environment settings, cmake will use the default GNU compilers.

  CXX

  c++ compiler

  CC

  C compiler

• Find the line with COMPILER in CMakeLists.txt. Uncomment the line for the compiler of your choice. The lines starting with # are comments. The default is GNU compiler as shown below.

  
  #COMPILER choose one of the cmake files to customize the compiler options
  #If nothing is chosen, default settings by cmake will  be used.
  #INCLUDE(${PROJECT_CMAKE}/Intel8.cmake)
  #INCLUDE(${PROJECT_CMAKE}/Intel7.cmake)
  INCLUDE(${PROJECT_CMAKE}/GNUCompilers.cmake)
  #INCLUDE(${PROJECT_CMAKE}/IBMCompilers.cmake)
  

• Out-of-source compilation

  • Create a directory to build the library and binaries, e.g., build: mkdir build

  • Change to the build directory: cd build

  • run cmake to create Makefiles: cmake ..

  • make everything: make

• Run it: bin/sqd input-xml