Module mo_transform 

AO → MO integral transformation for CI methods.

Pre-computes the full 4-index MO integral tensor: (pq|rs)MO = Σ{μνλσ} C_{μp} C_{νq} C_{λr} C_{σs} (μν|λσ)_AO

Uses the half-transformation (Yoshimine) approach for O(N⁵) scaling instead of naive O(N⁸).

Structs

MoIntegrals

Pre-computed MO-basis electron repulsion integrals.

Functions

ao_to_mo_transform

Perform the 4-index AO → MO integral transformation.

ao_to_mo_transform_parallel

Perform AO → MO transform with rayon parallelism on the first quarter.