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

On this page

  • Transform Matrices
    • transform_one_body_matrix()
    • transform_two_body_matrix()
    • to_density_matrix()
  • Wannier90
    • read_u_mat()
  1. Dopyqo /
  2. API Reference /
  3. Utilities

Utilities¶

Transform Matrices¶

dopyqo.transform_one_body_matrix(one_body_matrix: ndarray, transform_matrix: ndarray) → ndarray[source]¶
dopyqo.transform_two_body_matrix(two_body_matrix: ndarray, transform_matrix: ndarray) → ndarray[source]¶
dopyqo.to_density_matrix(active_electrons, active_orbitals)[source]¶

Wannier90¶

dopyqo.read_u_mat(filename: str) → dict[tuple[float, float, float], ndarray][source]¶
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Citation

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

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