Dopyqo
/

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
  1. Dopyqo /
  2. API Reference

API ReferenceΒΆ

All public symbols are re-exported from the top-level dopyqo namespace.

  • Configuration
  • Entry Point
  • Wavefunction (Wfc)
  • Hamiltonian
  • Electron Repulsion Integrals
  • Matrix Elements
  • Pseudopotentials
  • VQE Helpers
  • Utilities
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Bader Charge Analysis
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Configuration

2026, Erik Schultheis, Alexander Rehn, Erik Hansen, Jasper Nickelsen, Gabriel Breuil

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