sci_form/scf/
mod.rs

1//! Core SCF (Self-Consistent Field) engine.
2//!
3//! This module provides shared, production-quality implementations of the
4//! fundamental SCF building blocks used across the library:
5//!
6//! - **DIIS** — Pulay's Direct Inversion in the Iterative Subspace convergence accelerator
7//! - **Orthogonalization** — Löwdin S^{-1/2} symmetric orthogonalization
8//! - **Density matrix** — RHF density matrix construction from MO coefficients
9//! - **Energy** — Electronic, nuclear repulsion, and total energy evaluation
10//! - **Mulliken** — Mulliken and Löwdin population analysis
11//! - **Fock matrix** — Modular Fock matrix construction (HF and DFTB)
12//! - **Two-electron integrals** — (μν|λσ) ERI with sequential and parallel paths
13//! - **Core matrices** — Grouped one-electron matrices (S, T, V, H⁰)
14//! - **Basis set** — STO-3G contracted Gaussian basis functions
15//! - **Gaussian integrals** — Primitive integral evaluation (Obara-Saika)
16//! - **Overlap matrix** — S_μν overlap integrals
17//! - **Kinetic matrix** — T_μν kinetic energy integrals
18//! - **Nuclear matrix** — V_μν nuclear attraction integrals
19
20pub mod basis;
21pub mod constants;
22pub mod core_matrices;
23pub mod density_matrix;
24pub mod diis;
25pub mod energy;
26pub mod extended_basis;
27pub mod fock_matrix;
28pub mod gaussian_integrals;
29pub mod gradients;
30pub mod kinetic_matrix;
31pub mod mulliken;
32pub mod nuclear_matrix;
33pub mod orthogonalization;
34pub mod overlap_matrix;
35pub mod scf_loop;
36pub mod two_electron;
37pub mod types;
38pub mod validation;
39
40#[cfg(feature = "alpha-obara-saika")]
41pub mod obara_saika;
42#[cfg(feature = "alpha-obara-saika")]
43pub mod screening;
sci_form/scf/mod.rs

sci_form/scf/
mod.rs
