MOLGW¶
Description¶
MOLGW is a code that implements the many-body perturbtation theory (MBPT) to describe the excited electronic states in finite systems (atoms, molecules, clusters). It most importantly implements the GW approximation for the self-energy and the Bethe-Salpeter equation for the optical excitations.
User instructions¶
MOLGW is installed as a module. It depends on several other modules and can be added along with its dependencies to the environment using
$ module load intel mkl openmpi libxc libint molgw/1.F
Documentation is available at the MOLGW website.
Source¶
License¶
GNU General Public License (v3).
Admin notes¶
The configuration is set in the file my_machine.arch
. I compiled as follows:
cd src
module load intel mkl openmpi libxc libint
cat<<EOF > my_machine.arch
OPENMP=
# Parallel MPI SCALAPACK compilation
FC=mpif90 -fpp
CPPFLAGS= -DHAVE_LIBXC -DHAVE_MPI -DHAVE_SCALAPACK
CC=mpicc
CXX=mpicxx
FCOPTS= -O3
CCOPTS= -O3
LAPACK= -mkl=sequential
SCALAPACK= -L{MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -lpthread -lm
EOF
make
The resulting executable (parent directory) could then be copied into the common directory structure for modules.