koopmans-qe-utils

Fortran utilities required for performing Koopmans calculations with koopmans-kcp, built on top of Quantum ESPRESSO.

Specifically, these utilities are:

merge_evc.x - a program for merging wavefunction files

wann2kcp.x - a program for converting Wannier90 files into a format readable by kcp.x

epsilon.x - a modified version of Quantum ESPRESSO's epsilon.x

Installation

First, ensure you have a local installation of Quantum ESPRESSO on your machine. See https://gitlab.com/QEF/q-e for how to do this.

Having installed Quantum ESPRESSO, koopmans-qe-utils can then be installed with cmake:

mkdir build
cd build
cmake .. -DQE_ROOT=/path/to/q-e/
make
make install

or with make:

./configure
make QE_ROOT=/path/to/q-e/
make install

Both cmake and ./configure take the same arguments as they do for Quantum ESPRESSO.

N.B. Use the same method (cmake or make) that you used to compile Quantum ESPRESSO.

Written and maintained by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna (2020-)

For help and feedback email edward.linscott@gmail.com or post on our Google group