atlas_q.vqe_qaoa.build_molecular_hamiltonian

atlas_q.vqe_qaoa.build_molecular_hamiltonian(h1, h2, mapping='jordan_wigner', device='cuda')

Build molecular Hamiltonian MPO from 1- and 2-electron integrals

Args:

h1: One-electron integrals [n_orb, n_orb] h2: Two-electron integrals [n_orb, n_orb, n_orb, n_orb] mapping: ‘jordan_wigner’ or ‘bravyi_kitaev’ device: torch device

Returns:

MPO representation of electronic Hamiltonian