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INSTALL.rst

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Compiling and installing DFTB+

Requirements

In order to install DFTB+, you need the following software components:

  • A Fortran 2003 compliant compiler
  • A C-compiler
  • GNU make (version >= 3.79.1)
  • LAPACK/BLAS libraries (or compatible equivalents)
  • Optionally: ScaLAPACK (version 2.0 or later), if you build the MPI-parallelised version of the code
  • Optionally: the ARPACK or ARPACK-ng library for excited state DFTB functionality; the DftD3 dispersion library (if you need this dispersion model).

In order to execute the tests and compare them against precalculated results, you will additionally need:

  • Python (version >= 2.6) with NumPy

Obtaining the source

The source code can be downloaded from the DFTB+ homepage.

Alternatively you can clone the public git repository. (The tagged revisions correspond to stable releases, while the master branch contains the latest development version.) Note: the project uses git-submodules, which must be additionally downloaded using the

git submodule update --remote --recursive

command after the repository was cloned.

Some optional software components (e.g. the DftD3 library) are not distributed with the DFTB+ source code, but can be included during the DFTB+ compilation if they are not installed on your system. You can download those optional software components by using the get_opt_externals utility, e.g.:

./utils/get_opt_externals dftd3

The Slater-Koster data needed for testing can also be downloaded by using this tool:

./utils/get_opt_externals slakos

See detailed help for this tool by issuing ./utils/get_opt_externals -h.

Compile

  • Look at the makefiles in the sys/ folder and find the one closest to your system. The suffix of the makefiles indicate the architecture, operating system and the compiler they have been written for. Copy the most suitable makefile to make.arch in the root directory of the source tree, e.g.:

    cp sys/make.x86_64-linux-gnu make.arch

  • Adjust the settings in make.arch according to your system.

  • Open the file make.config and check the configuration options set there. In this file binary choices are defined as either 0 (false) or 1 (true).

  • Build the binaries by issuing

    make

    in the root directory of your source tree. DFTB+ can be built in parallel, so you may use the -j option of make to specify the number of parallel build processes, e.g.:

    make -j4

    The build takes place in a separate directory _build. You can customise the build directory location within the make.config file (variable BUILDDIR), but the default location is inside the root of the source tree.

  • After successful compilation, execute the tests with

    make test

    You may also run the tests in parallel (option -j) in order to speed this up. If you use parallel testing, ensure that the number of OpenMP threads is set to be 1 via the OMP_NUM_THREADS environment variable before starting the tests, e.g.:

    export OMP_NUM_THREADS=1

    if using the bash shell. If you want to test the MPI-binary with more than one processes, you can set the TESTPROC variable accordingly e.g:

    make test TESTPROC=2

  • The compiled executables can be copied into an installation directory by

    make install

    where the destination directory can be configured in the make.config file (set by the variable INSTALLDIR).