| MOLGW version 2.A
Most up-to-date version using
git clone https://github.com/bruneval/molgw.git molgw
|Browse the development version on Github
Fortran2003 and C++ compilers are mandatory.
MOLGW is specifically tested to compile properly with
- the GNU compiler suite:
gcc (Version ≥ 6.1.0 recommended).
- the Intel compiler suite:
icpc (Version ≥ 17 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:
Version ≥ 2.2.0
- Libxc (mandatory) for the exchange-correlation approximation of DFT:
Version ≥ 3.0.0
molgw needs two external libraries to run in parallel:
- MPI (optional) for distributed calculations from open-mpi.org or better from the vendor of your specific machine.
- SCALAPACK (optional) for distributed linear algegra from netlib.org or better from the vendor of your specific machine.