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Zihang Li authored
- Add hqc.gto.solver: High-level HF solver with optimized interface - Add hqc.gto.integral: Fully vectorized Gaussian integral evaluation - Add hqc.gto.scf: SCF iteration with DIIS acceleration - Add hqc.gto.gto: Atomic orbital evaluation - Add hqc.gto.boys: Boys function implementation - Performance: ~93,000x speedup with JIT compilation - Optimized for geometry optimization and molecular dynamics - Update README with hqc.gto usage examples - Add comprehensive test suite (13 tests passing)
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