Difference between revisions of "MOLGW 2016"
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on environment ''hpc-env/8.3'': | on environment ''hpc-env/8.3'': | ||
'''MOLGW/2.A'''/ | '''MOLGW/2.A'''/foss-2019b | ||
'''MOLGW/2.D'''/intel-2019b | |||
== Using MOLGW== | == Using MOLGW== | ||
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module load MOLGW | module load MOLGW | ||
To use ''molgw'' propperly, you have to proceed as follows: | |||
mpirun -np $SLURM_NTASKS molgw <input_file.in> > <output_file.out> | |||
If you want to find out more about MOLGW on the HPC cluster, you can use the command | If you want to find out more about MOLGW on the HPC cluster, you can use the command | ||
| Line 24: | Line 25: | ||
This will show you basic information e.g. a short description and the currently installed version. | This will show you basic information e.g. a short description and the currently installed version. | ||
== Documentation == | == Documentation == | ||
The full documentation can be found [www.molgw.org | The full documentation can be found [https://www.molgw.org here]. | ||
Latest revision as of 11:41, 26 February 2021
Introduction
MOLGW is a code that implements the many-body perturbation 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.
Installed version(s)
This version is installed and currently available
on environment hpc-env/8.3:
MOLGW/2.A/foss-2019b MOLGW/2.D/intel-2019b
Using MOLGW
To load the desired version of the module, use the command, e.g.
module load hpc-env 8.3 module load MOLGW
To use molgw propperly, you have to proceed as follows:
mpirun -np $SLURM_NTASKS molgw <input_file.in> > <output_file.out>
If you want to find out more about MOLGW on the HPC cluster, you can use the command
module spider MOLGW
This will show you basic information e.g. a short description and the currently installed version.
Documentation
The full documentation can be found here.
