mopac_core 0.1.1

High-performance Data-Oriented semi-empirical quantum chemistry core engine in Rust
Documentation 
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//! Periodic Boundary Conditions (PBC) & Band Structure Module.
//!
//! Licensed under the Apache License, Version 2.0 (the "License").
//! Implements crystal orbital Bloch SCF for 1D polymers, 2D surfaces, and 3D bulk solids.

pub mod bloch_scf;
pub mod unit_cell;

pub use bloch_scf::{run_pbc_scf, PbcOptions, PbcResult, PbcWorkspace};
pub use unit_cell::{KPoint, PeriodicDimension, TranslationIndex, UnitCell};