sci-form 0.14.2

High-performance 3D molecular conformer generation using ETKDG distance geometry
Documentation 
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//! **ALPHA** — Kohn-Sham Density Functional Theory.
//!
//! Implements:
//! - Molecular integration grid (Euler-Maclaurin radial + Lebedev angular + Becke partitioning)
//! - LDA functional: SVWN (Slater exchange + VWN-5 correlation)
//! - GGA functional: PBE exchange-correlation
//! - V_XC matrix assembly and KS-DFT Fock builder
//!
//! # Feature gate
//!
//! Requires `alpha-dft`:
//! ```toml
//! sci-form = { version = "0.11", features = ["alpha-dft"] }
//! ```

pub mod becke;
pub mod functionals;
pub mod grid;
pub mod ks_fock;
pub mod lebedev;
pub mod vxc_matrix;

pub use grid::MolecularGrid;
pub use ks_fock::{solve_ks_dft, DftMethod, DftResult};