Python API

The Python API covers everything needed to assemble a realistic DMFT calculation: building one-body elements from a DFT or tight-binding input, describing the correlated subspace and its mapping to impurities through an embedding, running the DMFT loop (local Green’s function, chemical-potential search, hybridization, impurity levels), applying double counting and charge self-consistency, computing spectral functions, and checkpointing intermediate state. The pages below are grouped by what the user is doing rather than by C++ wrapping module, so related functions sit together regardless of which submodule they live in.

For a derivation of the underlying equations and the conventions used throughout the code, see Theory and notation. For worked end-to-end examples of these APIs in use, see the Tutorials.

• One-body elements
• Embedding
• Interaction Hamiltonians
• DMFT loop
• Double counting
• Charge self-consistency
• Post-processing
• Green’s function utilities
• OBE utilities
• Checkpointing