pyqcm : documentation (v2.31.1-2-g80969a7)

Contents:

• Introduction
  • What is pyqcm?
  • Installation
    • Dependencies
    • Minimal installation
    • Advanced installation
• Models and clusters
  • Lattices and superlattices
  • Lattice models
    • One-body operators
    • Anomalous operators
    • Density waves
    • On-site interaction terms
    • Extended interaction terms
    • Hund’s coupling terms
    • Heisenberg coupling terms
  • Clusters
    • Clusters vs Systems
  • Multiband models
  • Bath sites
  • Site and orbital labels
  • Green function indices and mixing states
• Defining cluster models
  • Defining operators on the cluster
  • Updating operators
  • General interactions
  • Class for defining cluster models
    • cluster_model
  • Class for defining clusters
    • cluster
• Defining lattice models
  • A simple example
  • A more complex example
  • Other examples
  • Class lattice_model
    • lattice_model
• Parameter sets, Hilbert space sectors and model instances
  • Parameter sets
  • Hilbert space sectors
  • Model instances
    • model_instance
• Spectral properties, bases, etc.
  • Frequencies
  • Wavevectors
  • Real-space bases
• Cluster Dynamical Mean Field Theory
  • frequency grids
  • Subbaths
    • Description of functions
• The Variational Cluster Approximation
  • VCA
  • Other VCA-related functions
    • plot_sef()
    • plot_GS_energy()
    • transition_line()
• The Hartree approximation
  • hartree
    • update()
    • omega()
    • omega_var()
    • converged()
• Looping functions
  • loop_from_file()
  • loop_from_table()
  • linear_loop()
  • controlled_loop()
  • fade()
  • controlled_fade()
  • Hartree_procedure()
  • flexible_loop()
• Drawing and Visualization
  • draw_operator()
  • draw_cluster_operator()
• Lattice hybridizations
  • File structure
  • Updating the lattice hybridization
• Other functions
  • List of other functions in pyqcm
    • OutOfBoundsError
    • TooManyIterationsError
    • SolverError
    • MissingArgError
    • MinimizationError
    • ParseError
    • double_counting
    • set_global_parameter()
    • set_wavevector_grid()
    • get_global_parameter()
    • wavevector_path()
    • mdc_wavevector_grid()
    • orbital_manager()
    • print_options()
    • frequency_array()
    • banner()
    • varia_table()
    • epsilon()
    • fixed_point_iteration()
    • broyden()
    • canonical_interaction_element()
    • general_interaction_matrix_elements()
    • is_sequence()
    • read_model_instance()
    • reset_model()
    • print_statistics()
    • track_bands_with_overlaps()
    • legendre_frequency_grid()
    • chebyshev_frequency_grid()
    • regular_frequency_grid()
    • discrete_integration_grid()
• Parallel processing
  • Generality
    • OpenMP parallelization
    • BLAS parallelization
  • Performance
    • Exact Diagonalisation
    • Numerical integration
    • Concurrent use of resources
  • Conclusion

This is the documentation for the Python interface of pyqcm. The C++ API reference is built separately (see docs/cpp) and is not yet published on Read the Docs.

Indices and tables

• Index

• Module Index

• Search Page