Advanced Computing Platform for Theoretical Physics

  • Zihang Li's avatar
    Release v0.1.12: Add hqc.gto module for isolated molecular systems · d7b8a56b
    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)
    d7b8a56b
CHANGELOG.md 1.86 KB