sci_form/population/mod.rs
1//! Population analysis: Mulliken and Löwdin partial charges from EHT results.
2//!
3//! Given MO coefficients C, overlap matrix S, and electron occupations,
4//! computes per-atom partial charges via two standard partitioning schemes.
5
6#[allow(clippy::module_inception)]
7pub mod population;
8pub use population::{
9 compute_bond_orders, compute_population, lowdin_charges, mulliken_charges, BondOrderEntry,
10 BondOrderResult, PopulationResult,
11};