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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::{compute_population, lowdin_charges, mulliken_charges, PopulationResult};