zkit: analysis tools for TDSEZ

Isogeometric analysis and time-dependent Schrödinger workflows

Read, reconstruct, analyze, and visualize TDSEZ simulations

Getting started

• Installation
  • Requirements
  • Install from source
  • Install optional features
  • Without installing
  • Verify the installation
• Quickstart
  • Prepare a run directory
  • Summarize a run from the terminal
  • Load a run in Python
  • Plot a wavefunction snapshot
  • Plot transition-dipole diagrams
  • Read time-evolution data
  • Read eigenstates
  • Reconstruct a spatial wavefunction

User guide

• Command-line interface
  • Global option
  • Subcommands
• Python API
  • Top-level shortcuts
  • Load a whole run
  • Read individual files
  • Visualize
  • Wigner analysis
• Input and output formats
  • static/EigenData_<input>.h5
  • td/TimeEvolutionData_<input>.h5
  • td/wfs_<input>.h5
  • ts_<input>.h5
  • TDM outputs
• Wavefunctions
  • Read snapshots
  • Reconstruct a snapshot
  • Reconstruct a static eigenstate
  • Exact norm via Gauss quadrature
  • VTK export
• Transition dipole moments
  • Read full TDM matrices
  • Extract transitions out of one state
  • Plot diagrams and heatmaps
  • Oscillator strength coloring
• Wigner and phase-space analysis
  • Marginal Wigner transform
  • Negativity and purity
  • Phase-space current
  • Autocorrelation
  • Analysis helpers
• Visualization
  • Wavefunction plots
  • Transition-dipole diagrams
  • Batch plotting
• Physics outputs
  • Available observables
  • Read observables
  • Column names
  • Physics from input deck
• Troubleshooting
  • import zkit.physics fails with ModuleNotFoundError: No module named 'sympy'
  • import zkit.io.wfs_field or eigen.reconstruct() fails
  • plot_wavefunction(..., vtk=...) fails
  • zkit.mwigner fails
  • Wavefunction reconstruction raises about missing knots_*
  • HDF5 file not found or empty
  • Slow norm or reconstruction for large grids
  • PETSc MPI slowdown
  • Wigner transform memory

Examples

• Examples
  • Realistic post-processing campaign
  • Transition-dipole campaign
  • Wigner campaign
  • Quick oscillator, heterostructure, and dynamics examples

Reference

• API reference
  • zkit.io
  • zkit.viz
  • zkit.simulation
  • zkit.physics
  • zkit.mwigner

Indices and tables

• Index

• Module Index

• Search Page