This is a collection of input files, output files, and scripts, which were used to produce the data
reported in the following publication:

Benjamin K. Chang, Iurii Timrov, Jinsoo Park, Jin-Jian Zhou, Nicola Marzari, Marco Bernardi,
"First-Principles Electron-Phonon Interactions and Polarons in the Parent Cuprate La2CuO4",
arXiv:2401.11322.

Calculations were performed using:
- the open-source Quantum ESPRESSO distribution (version 7.0), 
- the open-source Wannier90 distribution (version 3.1.0)
- the open-source SSCHA code,
- the open-source PERTURBO code.

The following codes of Quantum ESPRESSO were used:
pw.x           - self-consistent-field ground-state calculation using density-functional theory (DFT) or
                 Hubbard-corrected DFT (DFT+U)
ph.x           - self-consistent-field linear-response calculation of phonon frequencies using
                 density-functional perturbation theory (DFPT) or Hubbard-corrected DFPT (DFPT+U)
pw2wannier90.x - overlap matrices calculation between the Bloch states and the Wannier functions

The following codes of Wannier90 were used:
wannier90.x    - Wannier functions calculation 

The following codes of PERTURBO were used:
qe2pert.x      - electron-phonon matrix elements in the real-space wannier function basis including the Hubbard U term 
perturbo.x     - electron-phonon matrix elements in the reciprocal space Bloch function basis,
                 electron-phonon self energy, and the spectral functions calculation

FOLDERS:
- 1-HP:      Calculation of the Hubbard U parameter
- 2-DFT+U:   The ground-state DFT+U calculation
- 3-DFPT+U:  Calculation of phonons using DFPT+U
- 4-SSCHA:   Inclusion of the anharmonicity effects in phonons
- 5-WANNIER: Wannierization
- 6-QE2PERT: Conversion of data from Quantum ESPRESSO to PERTURBO