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Installation

Operating system(s)

Currently, installation and utilization of the CC-aims library is restricted to Linux-based systems. The reasons are twofold. First, both CC4S and FHI-aims, currently the only code, which uses the CC-aims interface, are designed for and tested on Linux systems. This is tightly linked to the second reason: Most if not all (major) HPC systems, for which ab-initio codes are usually designed, are Linux-based.

Dependencies

  • A FORTRAN compiler (tested with gfortran version>7.5 and ifort version>19.1)
  • A Message Passing Interface (MPI) implementation compatible with the compiler (MPI version>3.1).
  • Scalapack (including underlying Lapack and Blas)

Installation

  • Create a new directory: mkdir cc-aims-dir
  • Enter directory: cd cc-aims-dir
  • Clone repository: git clone git@gitlab.com:moerman1/fhi-cc4s.git
  • Enter source directory: cd src/
  • Compile CC-aims either using gfortran or ifort: make for gfortran or make CONFIG=INTEL for ifort
  • The compilation should take a couple of seconds, after which both a shared library libccaims.so and a static library libccaims.a can be found in the src-directory