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Could you please disable the code formatting tools? They make changes to unrelated parts of the code, adding too much noise for reviewing. |
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OccRIclass as a child ofFFTDFto accelerate exact exchange (K matrix) computation in periodic systems.In standard GPW (Gaussian Plane Wave) method, the exchange matrix computation scales as O(Nao² × Ngrid), where Nao is the number of atomic orbitals. For systems with large basis sets but relatively few electrons (e.g., molecules in a box, defects in solids), this becomes a bottleneck.
OccRI (Occupied orbital Resolution of Identity) reduces the FFT size to (nocc, nocc, ngrid) by working directly in the occupied orbital space. When Nocc << Nao, this provides significant speedup.