Module scf_loop 

Main SCF iteration driver.

Orchestrates the complete Roothaan-Hall SCF procedure:

1. Build one-electron matrices
2. Compute orthogonalization matrix
3. Initial guess (core Hamiltonian)
4. SCF loop with DIIS acceleration
5. Return converged result

Structs

ScfConfig

Configuration for the SCF calculation.

Functions

run_scf

Run a complete Hartree-Fock SCF calculation.

run_scf_hardened

ALPHA — Hardened SCF with stagnation detection and auto-recovery.