Index A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W A active_electrons (dopyqo.DopyqoConfig attribute) active_orbitals (dopyqo.DopyqoConfig attribute) active_space() (dopyqo.Wfc method) AdaptSelectionCriterion (class in dopyqo) atom_positions (dopyqo.DopyqoConfig attribute) B base_folder (dopyqo.DopyqoConfig attribute) C calc_pps() (in module dopyqo) check_norm() (dopyqo.Wfc method) check_symmetry_one_body_matrix() (in module dopyqo) check_symmetry_two_body_matrix() (in module dopyqo) COBYLA (dopyqo.VQEOptimizers attribute) D DopyqoConfig (class in dopyqo) DOUBLES (dopyqo.ExcitationPools attribute) E ENERGY (dopyqo.AdaptSelectionCriterion attribute) energy_e_self (dopyqo.MatrixElements attribute) energy_ewald (dopyqo.MatrixElements attribute) energy_frozen_core (dopyqo.MatrixElements attribute) eri() (in module dopyqo) ExcitationPools (class in dopyqo) ExcitationSolve (dopyqo.VQEOptimizers attribute) F fci_statevector() (dopyqo.Hamiltonian method) from_dat_file() (dopyqo.Wfc class method) from_file() (dopyqo.Wfc class method) from_file_all_kpoints() (dopyqo.Wfc class method) from_hdf5_file() (dopyqo.Wfc class method) G get_frozen_core_energy_given_pp() (in module dopyqo) get_frozen_core_energy_pp() (in module dopyqo) get_frozen_core_pot() (in module dopyqo) get_frozen_core_pot_and_energy_given_pp() (in module dopyqo) get_orbitals_by_index() (dopyqo.Wfc method) get_overlaps() (dopyqo.Wfc method) GRADIENT (dopyqo.AdaptSelectionCriterion attribute) H h_pq (dopyqo.MatrixElements property) h_pq_core (dopyqo.MatrixElements attribute) h_pq_ewald (dopyqo.MatrixElements attribute) h_pq_kin (dopyqo.MatrixElements attribute) h_pq_pp (dopyqo.MatrixElements attribute) h_pqrs (dopyqo.MatrixElements attribute) Hamiltonian (class in dopyqo) hf_energy() (dopyqo.Hamiltonian method) hf_energy_qiskit() (dopyqo.Hamiltonian method) I iTj() (in module dopyqo) K kpoint_idx (dopyqo.DopyqoConfig attribute) L L_BFGS_B (dopyqo.VQEOptimizers attribute) lattice_vectors (dopyqo.DopyqoConfig attribute) logging_flag (dopyqo.DopyqoConfig attribute) M MatrixElements (class in dopyqo) N n_fci_energies (dopyqo.DopyqoConfig attribute) n_threads (dopyqo.DopyqoConfig attribute) nuclear_repulsion_energy_ewald() (in module dopyqo) O occupations (dopyqo.DopyqoConfig attribute) P plot_real_space() (dopyqo.Wfc method) plot_real_space_from_3d_data() (dopyqo.Wfc method) plot_real_space_from_c_ip() (dopyqo.Wfc method) prefix (dopyqo.DopyqoConfig attribute) Pseudopot (class in dopyqo) Q qe_ewald (dopyqo.DopyqoConfig attribute) R read_u_mat() (in module dopyqo) run() (in module dopyqo) run_fci (dopyqo.DopyqoConfig attribute) run_hf (dopyqo.DopyqoConfig attribute) run_qiskit_ansatz() (dopyqo.Hamiltonian method) run_tcc_ansatz() (dopyqo.Hamiltonian method) run_vqe (dopyqo.DopyqoConfig attribute) runQE() (in module dopyqo) S set_atom_positions() (dopyqo.Wfc method) set_lattice_vectors() (dopyqo.Wfc method) SINGLES (dopyqo.ExcitationPools attribute) SINGLES_DOUBLES (dopyqo.ExcitationPools attribute) solve_CCSD() (dopyqo.Hamiltonian method) solve_CCSD_t() (dopyqo.Hamiltonian method) solve_fci() (dopyqo.Hamiltonian method) solve_fci_general() (dopyqo.Hamiltonian method) solve_fci_spin1() (dopyqo.Hamiltonian method) solve_fci_uhf() (dopyqo.Hamiltonian method) solve_hf() (dopyqo.Hamiltonian method) solve_vqe() (dopyqo.Hamiltonian method) solve_vqe_adapt() (dopyqo.Hamiltonian method) solve_vqe_qiskit() (dopyqo.Hamiltonian method) T to_density_matrix() (in module dopyqo) to_qe_input() (dopyqo.Wfc method) to_qiskit_problem() (dopyqo.Hamiltonian method) transform_matrix (dopyqo.MatrixElements attribute) transform_one_body_matrix() (in module dopyqo) transform_two_body_matrix() (in module dopyqo) U uccsd_reps (dopyqo.DopyqoConfig attribute) unit (dopyqo.DopyqoConfig attribute) use_gpu (dopyqo.DopyqoConfig attribute) use_qiskit (dopyqo.DopyqoConfig attribute) V vqe_adapt (dopyqo.DopyqoConfig attribute) vqe_adapt_drain_pool (dopyqo.DopyqoConfig attribute) vqe_excitations (dopyqo.DopyqoConfig attribute) vqe_initial_parameters (dopyqo.DopyqoConfig attribute) vqe_maxiter (dopyqo.DopyqoConfig attribute) vqe_optimizer (dopyqo.DopyqoConfig attribute) vqe_parameters (dopyqo.DopyqoConfig attribute) vqe_statevector() (dopyqo.Hamiltonian method) vqe_statevector_qiskit() (dopyqo.Hamiltonian method) VQEOptimizers (class in dopyqo) W wannier_input_file (dopyqo.DopyqoConfig attribute) wannier_transform (dopyqo.DopyqoConfig attribute) wannier_umat (dopyqo.DopyqoConfig attribute) Wfc (class in dopyqo) wigner_seitz_cell() (dopyqo.Wfc method) wigner_seitz_in_radius() (dopyqo.Wfc method)