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Quick Start

Prerequisites

k2y requires:

  • Python ≥ 3.8
  • A working installation of Quantum ESPRESSO (for pw.x and kcw.x)
  • A working installation of Yambo (for p2y and yambo)

The following Python packages are not on PyPI and must be installed from source before k2y:

Package Source Notes
ase-koopmans https://github.com/mikibonacci/ase_koopmans branch add/pKI_diag Koopmans fork of ASE
yambopy https://github.com/yambo-code/yambopy branch aiida-parsing Python interface to Yambo 
pip install git+https://github.com/mikibonacci/ase_koopmans.git@add/pKI_diag#egg=ase-koopmans
pip install git+https://github.com/yambo-code/yambopy.git@aiida-parsing#egg=yambopy

Installation

git clone https://github.com/mikibonacci/k2y.git
cd k2y
pip install -e .

With optional AiiDA support

pip install -e ".[aiida]"

Verify the installation

k2y --help

You should see:

Usage: k2y [OPTIONS] COMMAND [ARGS]...

Options:
  --help  Show this message and exit.

Commands:
  generate   Generate a Yambo ndb.QP from Koopmans eigenvalues.
  kpoints    Print the k-points card needed for a Koopmans interpolation run.

Minimal example

If you already have a Yambo SAVE directory and a kcw.x output file, generating the QP database is a single command:

k2y generate \
    --ns-db1   SAVE/ns.db1 \
    --eval     Si.kcw-ham_proj.out \
    --pwinput  Si.scf.in \
    --output   ndb.QP

Then place ndb.QP in your Yambo run directory and point to it in yambo.in:

KfnQPdb = 'E < ./ndb.QP'

See the Silicon BSE tutorial for a complete worked example.