General info

• Types of codes
• Installing the toolkit
• Converting the toolkit to HIP
• Folders structure
• Code & Results quality
• Results reproducibility
• W-data format
  • Format concept
  • C examples
  • Python interface
  • Python examples
• Integration with VisIt
  • Visualising 2D data
  • Visualising 1D data
• Auxiliary tools

Using codes

• Units
• Setting up calculations
• API version
• Computation domain
• Accessing physical quantities
• Functionals
• Regularization schemes of the pairing field
• External potentials
• User defined parameters
• Setting reference scales
• Finite temperature calculations
• C and CUDA
• Output files
• Logger
• Global variables
• Checking correctness of settings
• Campaign of calculations

Static codes (st-wslda)

• Workflow chart
• Parallelization scheme
• Setting up diagonalization engine & Benchmarks
• Memory usage
• Initialization of the solver
• Constraining densities and potentials
• Controlling convergence
• Broyden algorithm
• Fixed particle number and fixed chemical potential modes
• Automatic interpolations
• Strict 2D or 1D modes
• Timing of static code
• Examples

Time-dependent codes (td-wslda)

• Workflow chart
• Paralellization scheme
• Configuring GPU machine
• Estimation of the number of needed GPUs
• Benchmarks
• Integration scheme - ABM algorithm
• Initialization of the solver
• Starting ABM algorithm
• Quantum friction
• Noise filtering
• Stabilization of ASLDA functional
• Tracking of selected states
• Monitoring of conservation laws
• Examples

Extensions

• W-SLDA Toolkit API
• List of templates and example codes
• Processing of wave-functions generated by static codes
• Testsuite
• Helmholtz decomposition code

Performance

• Summit
• Piz Daint

Troubleshooting

• Common failures of static codes
• Common failures of time-dependent codes
• Browsing the code