How dlr-wf/dopyqo works
Dopyqo post-processes Quantum ESPRESSO calculations: it reads saved orbitals and cell data, builds a many-body Hamiltonian, then computes classical or quantum many-body results. It also supports frozen-core and WF-in-DFT embedding, Wannier transformations, gradients, visualization, and Bader-charge analysis. The graph reflects documented capabilities and sampled call sites; several subsystem links use documented behavior because their source was not sampled.
Main entry points: main.py CLI runner · wfc.py QE wavefunctions · hamiltonian.py Hamiltonian · matrix_elements.py Integral bundle
Components 26
User entry
- Python API
dopyqo/__init__.py - CLI runner
dopyqo/scripts/main.py
QE data and integrals
- QE wavefunctions
dopyqo/wfc.py - Pseudopotentials
dopyqo/pseudopot.py - Matrix elements
dopyqo/calc_matrix_elements.py - Pseudopotential integrals
dopyqo/calc_pseudo_pot.py - ERI integrals
dopyqo/eri_pair_densities.py - Integral bundle
dopyqo/helpers/matrix_elements.py
Embedding and basis
- Embedding potential
dopyqo/embedding/embedding_potential.py - Embedding density
dopyqo/embedding/density.py - Hartree potential
dopyqo/embedding/hartree.py - XC potential
dopyqo/embedding/xc.py - Wannier transform
dopyqo/wannier90.py
Many-body solving
- Hamiltonian
dopyqo/hamiltonian.py - FCI solver
dopyqo/hamiltonian.py - VQE solvers
dopyqo/hamiltonian.py - CCSD solver
dopyqo/hamiltonian.py
Analysis and output
- Atomic gradients
dopyqo/gradients_atom_positions.py - Bader charges
dopyqo/cube.py - Orbital visualization
dopyqo/plotting.py - Energies and results
dopyqo/scripts/main.py
Other components
- Researcher
- QE calculation
- PySCF
- Qiskit / TenCirChem
- Bader analysis code
Connections 31
- Researcher → Python API: configures
- Researcher → CLI runner: runs
- QE calculation → QE wavefunctions: provides saved data
- Python API → QE wavefunctions: loads calculation
- CLI runner → QE wavefunctions: loads calculation
- CLI runner → Matrix elements: calculates integrals
- CLI runner → Pseudopotential integrals: calculates integrals
- CLI runner → ERI integrals: calculates integrals
- QE wavefunctions → Pseudopotentials: reads potentials
- Matrix elements → Integral bundle: stores elements
- Pseudopotential integrals → Integral bundle: stores elements
- ERI integrals → Integral bundle: stores integrals
- CLI runner → Hamiltonian: constructs
- Integral bundle → Hamiltonian: provides integrals
- Hamiltonian → FCI solver: solves with
- Hamiltonian → VQE solvers: solves with
- Hamiltonian → CCSD solver: solves with
- FCI solver → PySCF: uses
- CCSD solver → PySCF: uses
- VQE solvers → Qiskit / TenCirChem: uses
- CLI runner → Embedding potential: applies embedding
- Embedding potential → Hartree potential: evaluates Hartree
- Embedding potential → XC potential: evaluates XC
- Embedding potential → Embedding density: maps orbitals
- QE wavefunctions → Wannier transform: transforms basis
- Wannier transform → Integral bundle: transforms integrals
- QE wavefunctions → Atomic gradients: supplies structure
- CLI runner → Energies and results: reports
- QE wavefunctions → Bader charges: exports density
- Bader charges → Bader analysis code: analyzes charges
- QE wavefunctions → Orbital visualization: provides orbitals