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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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194 lines
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&FCI NORB= 6,NELEC= 4,MS2=0,
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ORBSYM=1,1,1,1,1,1,
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ISYM=1,
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&END
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