sci_form/population/mod.rs
1//! Population analysis: Mulliken, Löwdin, and Natural (NPA/NBO) partial charges.
2//!
3//! Given MO coefficients C, overlap matrix S, and electron occupations,
4//! computes per-atom partial charges via multiple partitioning schemes.
5
6pub mod npa;
7#[allow(clippy::module_inception)]
8pub mod population;
9pub use npa::{
10 compute_nbo, compute_npa, NaturalConfig, NboBond, NboLonePair, NboResult, NpaResult,
11};
12pub use population::{
13 compute_bond_orders, compute_population, lowdin_charges, mulliken_charges, BondOrderEntry,
14 BondOrderResult, PopulationResult,
15};