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 band_structure;
11pub mod basis;
12pub mod gradients;
13pub mod hamiltonian;
14pub mod marching_cubes;
15pub mod overlap;
16pub mod params;
17pub mod solver;
18pub mod volume;
19
20pub use basis::{AtomicOrbital, GaussianPrimitive, SlaterOrbital};
21pub use hamiltonian::build_hamiltonian;
22pub use marching_cubes::{
23    compute_angle_weighted_normals, flip_normals_outward, marching_cubes, marching_cubes_dual,
24    mesh_to_interleaved, simplify_mesh, DualPhaseMesh, IsosurfaceMesh,
25};
26pub use overlap::build_overlap_matrix;
27pub use params::{
28    analyze_eht_support, is_transition_metal, support_level_for_element, EhtParams, EhtSupport,
29    OrbitalDef, SupportLevel,
30};
31pub use solver::{solve_eht, EhtResult};
32#[cfg(feature = "parallel")]
33pub use volume::evaluate_orbital_on_grid_parallel;
34pub use volume::{evaluate_orbital_on_grid, VolumetricGrid};
sci_form/eht/mod.rs

sci_form/eht/
mod.rs
