An implementation of Koopmans functionals in Quantum ESPRESSO v4.1 with full orbital optimization.
Instead of using this as a stand-alone code, it is strongly recommended you install and use the larger koopmans package.
Installation is a two-step procedure: first you must run configure:
./configure MPIF90=<mpif90>where <mpif90> should be replaced by the name of your chosen MPI Fortran90 compiler e.g. MPIF90=mpiifort. The code should automatically detect and link the requisite libraries. It it does not, edit make.sys as desired.
Then you compile the code itself:
make kcpCalculations can be run with the command
kcp.x <seed>.cpiwhere <seed>.cpi is the kcp input file. However, it is strongly recommended that you do not run these commands directly but instead via the koopmans package. See https://koopmans-functionals.org for more details.
Written and maintained by Edward Linscott, Riccardo De Gennaro, and Nicola Colonna (2020-)
For help and feedback email edward.linscott@gmail.com