Poraquê

Poraquê is a modular electronic-structure package built around a single, reusable real-space numerical core. It implements three families of density functional theory and exposes all of them through a standard Atomic Simulation Environment (ASE) calculator:

• Kohn-Sham DFT (KS-DFT) — a real-space, plane-wave-kinetic SCF reference implementation.

• Orbital-Free DFT (OF-DFT) — direct energy minimization with explicit kinetic energy density functionals (Thomas-Fermi, von Weizsäcker, TFvW) and a framework for machine-learned KEDFs.

• Frozen-Density Embedding (subsystem DFT) — partitioned systems mixing distinct OF-DFT and KS-DFT regions via freeze-and-thaw cycles.