AtomicHF package

What is AtomicHF?

Package to solve Hartree-Fock equations for a spherical system using Numerov algorithm.

How-to

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