SCF Workflow Flowchart

The self-consistent field loop is the central algorithm in KRONOS. The outer flow is linear — parse input, build the plane-wave basis, initialize the electron density, iterate until convergence, then post-process — while the inner SCF loop iterates between the Hamiltonian application, eigensolver, Fermi level solver, and density mixer until energy and density residuals fall below the convergence thresholds. See Key Algorithms for pseudocode details on each sub-step, and Data Flow for how the key data objects move between modules.

The self-consistent field loop is the central algorithm. The outer flow is linear (parse, build, iterate, post-process), while the SCF loop iterates until convergence.