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Download

Sources

  • Latest release MOLGW 2.E

  • Browse the latest sources directly on github github

  • Clone MOLGW with git

    git clone https://github.com/bruneval/molgw.git molgw
    

Compilation

Compilers

Fortran2008 and C++ compilers are mandatory.

MOLGW is specifically tested to compile properly with

  • the GNU compiler suite: gfortran and g++ (Version ≥ 9.1.0 recommended)
  • the Intel compiler suite: ifort and icpc (Version ≥ 19.0 recommended)

Libraries

MOLGW requires three external libraries:

  • BLAS/LAPACK (mandatory) for linear algegra from netlib.org or better from the vendor of your specific machine. For instance, for Intel processors, the highly efficient MKL library can be obtained for free

  • Libint (mandatory) for the Coulomb integrals evaluation: Download page

    • Recommended version: 2.6.0
  • Libxc (mandatory) for the exchange-correlation approximation of DFT: Download Page

    • Recommended version: 4.3.4

and two optional libraries to run in parallel:

  • MPI (optional) for distributed calculations from open MPI for instance
  • SCALAPACK (optional) for distributed linear algegra from netlib.org or better from the vendor of your specific machine.

Configuration

Libraries and compilers are all set up in a file named my_machine.arch that should be created or copied in the src/ folder.

Examples of typical my_machine.arch are provided in the config/ folder.

Help needed for the compilation?

Please visit the tutorial section.