Latest release MOLGW 2.E
Clone MOLGW with
git clone https://github.com/bruneval/molgw.git molgw
Fortran2008 and C++ compilers are mandatory.
MOLGW is specifically tested to compile properly with
- the GNU compiler suite:
g++(Version ≥ 9.1.0 recommended)
- the Intel compiler suite:
icpc(Version ≥ 19.0 recommended)
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.
Libraries and compilers are all set up in a file named
my_machine.arch that should be created or copied in the
Examples of typical
my_machine.arch are provided in the
Help needed for the compilation?
Please visit the tutorial section.