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quantum_chem: a molecule's ground state by DMRG from its FCIDUMP integrals. - The second-quantised Hamiltonian lives on spin-orbital sites (alpha and beta side by side) via Jordan-Wigner, and compiles exactly into an MPO through OpSum. A sector penalty costs no bond, because its terms merge with the Coulomb ones. - DMRG starts from Hartree-Fock with complete bases and keeps them complete (cutoff 0). With a positive cutoff it stalled at Hartree-Fock (Brillouin) or at the state's own rank. - Full CI by direct CI over alpha/beta strings is the referee; it matches an independent program to 1e-9. - Results: LiH and H2O reach full CI to 1e-13 in one sweep. N2 (20 spin orbitals) at bond 64 comes within 3.6e-4. quantum_nqs: neural quantum states. - Spin models on any graph, with exact diagonalisation and an OpSum form for DMRG. - A real RBM with Marshall's sign; variational Monte Carlo by Metropolis chains or exact enumeration. - Stochastic reconfiguration, solved in parameter or sample space, which give the same step. - Results: 4x4 Heisenberg comes within 4.6e-4 of exact diagonalisation, and the critical 4x4 Ising model within its error bar. On 6x6 it meets DMRG at 3.6e-3, still descending. DMRG's Lanczos now stops on the Ritz residual estimate, which re-pinned DMRG. New pins chemistry_by_dmrg and neural_quantum_states pass natively and under wasm32-wasip2. The CLI gains chem and nqs, byte-identical under WASI. Co-Authored-By: Claude Opus 5.5 <[email protected]> |
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| .. | ||
| wai_cli | ||
| wai.rs | ||
| wai_audio_vectors.rs | ||
| wai_avatar_vectors.rs | ||
| wai_bench.rs | ||
| wai_bench_diff.rs | ||
| wai_claim_vectors.rs | ||
| wai_decode_bench.rs | ||
| wai_feed_vectors.rs | ||
| wai_film_vectors.rs | ||
| wai_haptic_vectors.rs | ||
| wai_int_payload_vectors.rs | ||
| wai_int_synth_vectors.rs | ||
| wai_jwp_vectors.rs | ||
| wai_keys.rs | ||
| wai_meter.rs | ||
| wai_oer_diff.rs | ||
| wai_oer_vectors.rs | ||
| wai_pin_vectors.rs | ||
| wai_prov.rs | ||
| wai_quantum.rs | ||
| wai_quantum_meter.rs | ||
| wai_quantum_ops_vectors.rs | ||
| wai_quantum_vectors.rs | ||
| wai_score_vectors.rs | ||
| wai_signer_vectors.rs | ||
| wai_splat4d_vectors.rs | ||
| wai_staged_vectors.rs | ||
| wai_video_meter.rs | ||
| wai_world_meter.rs | ||
| wai_world_vectors.rs | ||