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   Many-body analysis on top of Quantum ESPRESSO calculations

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Dopyqo is a Python package for many-body post-processing of Quantum ESPRESSO (QE) DFT calculations. It reads Kohn-Sham orbitals from a QE calculation, constructs a second-quantized many-body Hamiltonian, and solves it using classical (FCI via PySCF) or quantum (VQE via TenCirChem or Qiskit) algorithms. It also supports Bader charge analysis.

GitHub (dopyqo)

Source code, issue tracker, and contributions.

https://github.com/dlr-wf/Dopyqo

GitHub (dopyqo-rs)

Optional Rust extension for faster matrix element calculations.

https://github.com/dlr-wf/dopyqo-rs

PyPI

Install with pip install dopyqo

https://pypi.org/project/dopyqo/

Paper

Schultheis et al. 2025 — Many-body post-processing of DFT calculations using VQE for Bader charge analysis.

https://arxiv.org/abs/2510.12887

Contents:

• Installation
• Quickstart
• Overview
• Usage Examples
  • Calculating the Hamiltonian
  • FCI and VQE Calculations
  • Using Custom Matrix Elements
  • Reusing and Modifying Configurations
  • Command-Line Interface (TOML Input)
  • Plotting Kohn-Sham Orbitals in Real Space
  • Reading Saved Output Files
  • Reading Wannier90 Output
  • Generating a QE Input File from Wfc
• Tutorials
  • Bader Charge Analysis
• API Reference
  • Configuration
  • Entry Point
  • Wavefunction (Wfc)
  • Hamiltonian
  • Electron Repulsion Integrals
  • Matrix Elements
  • Pseudopotentials
  • VQE Helpers
  • Utilities
• Citation