sci_form/eht/
mod.rs

1//! Extended Hückel Theory (EHT) module.
2//!
3//! Implements a semiempirical electronic-structure calculation pipeline:
4//! - Phase B1: EHT parameters, Slater-type orbitals, STO-nG Gaussian expansions
5//! - Phase B2: Overlap matrix S and Hamiltonian matrix H
6//! - Phase B3: Generalized eigenproblem solver (Löwdin orthogonalization)
7//! - Phase B4: 3D volumetric mapping of molecular orbitals
8//! - Phase B5: Output structures for rendering (raw volumes + Marching Cubes)
9
10pub mod basis;
11pub mod hamiltonian;
12pub mod marching_cubes;
13pub mod overlap;
14pub mod params;
15pub mod solver;
16pub mod volume;
17
18pub use basis::{AtomicOrbital, GaussianPrimitive, SlaterOrbital};
19pub use hamiltonian::build_hamiltonian;
20pub use marching_cubes::{marching_cubes, IsosurfaceMesh};
21pub use overlap::build_overlap_matrix;
22pub use params::{
23    analyze_eht_support, is_transition_metal, support_level_for_element, EhtParams, EhtSupport,
24    OrbitalDef, SupportLevel,
25};
26pub use solver::{solve_eht, EhtResult};
27#[cfg(feature = "parallel")]
28pub use volume::evaluate_orbital_on_grid_parallel;
29pub use volume::{evaluate_orbital_on_grid, VolumetricGrid};
sci_form/eht/mod.rs

sci_form/eht/
mod.rs
