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Analytical Integral Engine for Quantum Chemistry Analytical Integral Engine for Quantum Chemistry
Computes exact analytical molecular integrals (Overlap, Kinetic, Nuclear, ERI) using Obara-Saika (OS) / Head-Gordon-Pople (HGP) for low angular momentum and Rys Quadrature for high angular momentum, enforcing zero heap allocation.
Structsยง
- GtoPrimitive
- A simple Gaussian-Type Orbital primitive for integral evaluations
- Integral
Engine - Evaluator engine for molecular integrals