Module population 

Population analysis: Mulliken and Löwdin partial charges from EHT results.

Given MO coefficients C, overlap matrix S, and electron occupations, computes per-atom partial charges via two standard partitioning schemes.

Re-exports

pub use population::compute_bond_orders;

pub use population::compute_population;

pub use population::lowdin_charges;

pub use population::mulliken_charges;

pub use population::BondOrderEntry;

pub use population::BondOrderResult;

pub use population::PopulationResult;

Modules

population

Mulliken and Löwdin population analysis.