koopmans-kcp

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

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 kcp

Running

Calculations can be run with the command

kcp.x <seed>.cpi

where <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.

Contact

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

For help and feedback email [email protected]