tangelo.toolboxes package

Subpackages

• tangelo.toolboxes.ansatz_generator package
  • Subpackages
  • Submodules
  • tangelo.toolboxes.ansatz_generator.adapt_ansatz module
    • ADAPTAnsatz
      • ADAPTAnsatz.n_spinorbitals
      • ADAPTAnsatz.n_electrons
      • ADAPTAnsatz.spin
      • ADAPTAnsatz.operators
      • ADAPTAnsatz.ferm_operators
      • ADAPTAnsatz.mapping
      • ADAPTAnsatz.up_then_down
      • ADAPTAnsatz.var_params
      • ADAPTAnsatz.circuit
      • ADAPTAnsatz.add_operator()
      • ADAPTAnsatz.build_circuit()
      • ADAPTAnsatz.n_var_params
      • ADAPTAnsatz.prepare_reference_state()
      • ADAPTAnsatz.set_var_params()
      • ADAPTAnsatz.update_var_params()
  • tangelo.toolboxes.ansatz_generator.ansatz module
    • Ansatz
      • Ansatz.build_circuit()
      • Ansatz.prepare_reference_state()
      • Ansatz.set_var_params()
      • Ansatz.update_var_params()
  • tangelo.toolboxes.ansatz_generator.ansatz_utils module
    • append_qft_rotations_gates()
    • controlled_pauliwords()
    • controlled_swap_to_XX_gates()
    • derangement_circuit()
    • exp_pauliword_to_gates()
    • get_exponentiated_qubit_operator_circuit()
    • get_qft_circuit()
    • givens_gate()
    • pauli_op_to_gate()
    • recursive_trotter_suzuki_decomposition()
    • swap_registers()
    • trotterize()
  • tangelo.toolboxes.ansatz_generator.fermionic_operators module
    • number_operator()
    • number_operator_list()
    • spin2_operator()
    • spin2_operator_list()
    • spinz_operator()
    • spinz_operator_list()
  • tangelo.toolboxes.ansatz_generator.hea module
    • HEA
      • HEA.build_circuit()
      • HEA.prepare_reference_state()
      • HEA.set_var_params()
      • HEA.update_var_params()
  • tangelo.toolboxes.ansatz_generator.ilc module
    • ILC
      • ILC.build_circuit()
      • ILC.prepare_reference_state()
      • ILC.set_var_params()
      • ILC.update_var_params()
  • tangelo.toolboxes.ansatz_generator.penalty_terms module
    • combined_penalty()
    • number_operator_penalty()
    • spin2_operator_penalty()
    • spin_operator_penalty()
  • tangelo.toolboxes.ansatz_generator.puccd module
    • pUCCD
      • pUCCD.build_circuit()
      • pUCCD.prepare_reference_state()
      • pUCCD.set_var_params()
      • pUCCD.update_var_params()
  • tangelo.toolboxes.ansatz_generator.qcc module
    • QCC
      • QCC.build_circuit()
      • QCC.prepare_reference_state()
      • QCC.set_var_params()
      • QCC.update_var_params()
  • tangelo.toolboxes.ansatz_generator.qmf module
    • QMF
      • QMF.build_circuit()
      • QMF.prepare_reference_state()
      • QMF.set_var_params()
      • QMF.update_var_params()
  • tangelo.toolboxes.ansatz_generator.rucc module
    • RUCC
      • RUCC.build_circuit()
      • RUCC.prepare_reference_state()
      • RUCC.set_var_params()
      • RUCC.update_var_params()
  • tangelo.toolboxes.ansatz_generator.uccgd module
    • UCCGD
      • UCCGD.build_circuit()
      • UCCGD.prepare_reference_state()
      • UCCGD.set_var_params()
      • UCCGD.update_var_params()
  • tangelo.toolboxes.ansatz_generator.uccsd module
    • UCCSD
      • UCCSD.build_circuit()
      • UCCSD.prepare_reference_state()
      • UCCSD.set_var_params()
      • UCCSD.update_var_params()
  • tangelo.toolboxes.ansatz_generator.upccgsd module
    • UpCCGSD
      • UpCCGSD.build_circuit()
      • UpCCGSD.prepare_reference_state()
      • UpCCGSD.set_var_params()
      • UpCCGSD.update_var_params()
  • tangelo.toolboxes.ansatz_generator.variational_circuit module
    • VariationalCircuitAnsatz
      • VariationalCircuitAnsatz.build_circuit()
      • VariationalCircuitAnsatz.prepare_reference_state()
      • VariationalCircuitAnsatz.set_var_params()
      • VariationalCircuitAnsatz.update_var_params()
  • tangelo.toolboxes.ansatz_generator.vsqs module
    • VSQS
      • VSQS.build_circuit()
      • VSQS.prepare_reference_state()
      • VSQS.set_var_params()
      • VSQS.update_var_params()
  • Module contents
• tangelo.toolboxes.circuits package
  • Subpackages
  • Submodules
  • tangelo.toolboxes.circuits.diagonal_coulomb module
    • OrbitalRotations
      • OrbitalRotations.rotation_gates
      • OrbitalRotations.qubit_operators
      • OrbitalRotations.one_body_coefficients
      • OrbitalRotations.constants
      • OrbitalRotations.two_body_coefficients
      • OrbitalRotations.add_elements()
      • OrbitalRotations.n_rotations
    • bogoliubov_transform()
    • get_orbital_rotations()
  • tangelo.toolboxes.circuits.discrete_clock module
    • get_adder_circuit()
    • get_discrete_clock_circuit()
  • tangelo.toolboxes.circuits.grid_circuits module
    • get_psquared_circuit()
    • get_xsquared_circuit()
  • tangelo.toolboxes.circuits.lcu module
    • USelectkl()
    • Uprepkl()
    • get_lcu_qubit_op_info()
    • get_oaa_lcu_circuit()
    • get_truncated_taylor_series()
    • get_truncated_taylor_series_qubits()
    • get_unary_prep()
    • get_uprep_uselect()
    • sign_flip()
  • tangelo.toolboxes.circuits.multiproduct module
    • get_ajs_kjs()
    • get_multi_product_circuit()
  • tangelo.toolboxes.circuits.qsp module
    • get_qsp_circuit_no_anc()
    • get_qsp_hamiltonian_simulation_circuit()
    • get_qsp_hamiltonian_simulation_qubit_list()
    • ham_sim_phases()
    • ham_sim_phases_QSPPACK()
    • zero_controlled_cnot()
  • Module contents
• tangelo.toolboxes.measurements package
  • Subpackages
    • tangelo.toolboxes.measurements.classical_shadows package
      • Submodules
      • tangelo.toolboxes.measurements.classical_shadows.adaptive module
      • tangelo.toolboxes.measurements.classical_shadows.classical_shadows module
      • tangelo.toolboxes.measurements.classical_shadows.derandomized module
      • tangelo.toolboxes.measurements.classical_shadows.randomized module
      • Module contents
  • Submodules
  • tangelo.toolboxes.measurements.estimate_measurements module
    • get_measurement_estimate()
  • tangelo.toolboxes.measurements.qubit_terms_grouping module
    • check_bases_commute_qwc()
    • exp_value_from_measurement_bases()
    • group_qwc()
    • map_measurements_qwc()
  • Module contents
• tangelo.toolboxes.molecular_computation package
  • Subpackages
  • Submodules
  • tangelo.toolboxes.molecular_computation.coefficients module
    • spatial_from_spinorb()
  • tangelo.toolboxes.molecular_computation.fno module
    • FNO
      • FNO.sqmol
      • FNO.uhf
      • FNO.n_mos
      • FNO.fock_ao
      • FNO.frozen_occupied
      • FNO.threshold
      • FNO.compute_fno()
      • FNO.diagonalize_and_reorder()
      • FNO.fermionic_hamiltonian
      • FNO.get_frozen_indices()
      • FNO.get_number_of_fnos_from_frac_occupancies()
  • tangelo.toolboxes.molecular_computation.frozen_orbitals module
    • convert_frozen_orbitals()
    • get_frozen_core()
    • get_orbitals_excluding_homo_lumo()
  • tangelo.toolboxes.molecular_computation.integral_solver module
    • IntegralSolver
      • IntegralSolver.compute_mean_field()
      • IntegralSolver.get_integrals()
      • IntegralSolver.set_physical_data()
    • IntegralSolverEmpty
      • IntegralSolverEmpty.compute_mean_field()
      • IntegralSolverEmpty.get_integrals()
      • IntegralSolverEmpty.set_physical_data()
  • tangelo.toolboxes.molecular_computation.integral_solver_psi4 module
    • IntegralSolverPsi4
      • IntegralSolverPsi4.compute_mean_field()
      • IntegralSolverPsi4.compute_uhf_integrals()
      • IntegralSolverPsi4.get_integrals()
      • IntegralSolverPsi4.modify_c()
      • IntegralSolverPsi4.modify_solver_mo_coeff()
      • IntegralSolverPsi4.set_physical_data()
    • IntegralSolverPsi4QMMM
      • IntegralSolverPsi4QMMM.compute_mean_field()
      • IntegralSolverPsi4QMMM.set_physical_data()
  • tangelo.toolboxes.molecular_computation.integral_solver_pyscf module
    • IntegralSolverPySCF
      • IntegralSolverPySCF.assign_mo_coeff_symmetries()
      • IntegralSolverPySCF.compute_mean_field()
      • IntegralSolverPySCF.compute_uhf_integrals()
      • IntegralSolverPySCF.get_integrals()
      • IntegralSolverPySCF.modify_solver_mo_coeff()
      • IntegralSolverPySCF.set_physical_data()
    • IntegralSolverPySCFQMMM
      • IntegralSolverPySCFQMMM.compute_mean_field()
    • mol_to_pyscf()
  • tangelo.toolboxes.molecular_computation.mm_charges_solver module
    • MMChargesSolver
      • MMChargesSolver.get_charges()
    • MMChargesSolverOpenMM
      • MMChargesSolverOpenMM.get_charges()
    • MMChargesSolverRDKit
      • MMChargesSolverRDKit.get_charges()
    • convert_files_to_pdbs()
    • get_default_mm_package()
    • get_mm_package()
  • tangelo.toolboxes.molecular_computation.molecule module
    • Molecule
      • Molecule.xyz
      • Molecule.q
      • Molecule.spin
      • Molecule.solver
      • Molecule.n_atom
      • Molecule.n_electrons
      • Molecule.n_min_orbitals
      • Molecule.coords
      • Molecule.elements
      • Molecule.n_atoms
      • Molecule.n_electrons
      • Molecule.q
      • Molecule.solver
      • Molecule.spin
      • Molecule.to_file()
      • Molecule.to_openfermion()
      • Molecule.xyz
    • SecondQuantizedMolecule
      • SecondQuantizedMolecule.basis
      • SecondQuantizedMolecule.ecp
      • SecondQuantizedMolecule.symmetry
      • SecondQuantizedMolecule.uhf
      • SecondQuantizedMolecule.mf_energy
      • SecondQuantizedMolecule.mo_energies
      • SecondQuantizedMolecule.mo_occ
      • SecondQuantizedMolecule.mean_field
      • SecondQuantizedMolecule.n_mos
      • SecondQuantizedMolecule.n_sos
      • SecondQuantizedMolecule.active_occupied
      • SecondQuantizedMolecule.frozen_occupied
      • SecondQuantizedMolecule.active_virtual
      • SecondQuantizedMolecule.frozen_virtual
      • SecondQuantizedMolecule.fermionic_hamiltonian
      • SecondQuantizedMolecule.freeze_mos()
      • SecondQuantizedMolecule.active_mos
      • SecondQuantizedMolecule.active_occupied
      • SecondQuantizedMolecule.active_spin
      • SecondQuantizedMolecule.active_virtual
      • SecondQuantizedMolecule.basis
      • SecondQuantizedMolecule.ecp
      • SecondQuantizedMolecule.energy_from_rdms()
      • SecondQuantizedMolecule.fermionic_hamiltonian
      • SecondQuantizedMolecule.freeze_mos()
      • SecondQuantizedMolecule.frozen_mos
      • SecondQuantizedMolecule.frozen_occupied
      • SecondQuantizedMolecule.frozen_orbitals
      • SecondQuantizedMolecule.frozen_virtual
      • SecondQuantizedMolecule.get_active_space_integrals()
      • SecondQuantizedMolecule.get_full_space_integrals()
      • SecondQuantizedMolecule.get_integrals()
      • SecondQuantizedMolecule.mf_energy
      • SecondQuantizedMolecule.mo_coeff
      • SecondQuantizedMolecule.mo_energies
      • SecondQuantizedMolecule.mo_occ
      • SecondQuantizedMolecule.n_active_ab_electrons
      • SecondQuantizedMolecule.n_active_electrons
      • SecondQuantizedMolecule.n_active_mos
      • SecondQuantizedMolecule.n_active_sos
      • SecondQuantizedMolecule.n_mos
      • SecondQuantizedMolecule.n_sos
      • SecondQuantizedMolecule.symmetry
      • SecondQuantizedMolecule.uhf
    • atom_string_to_list()
    • get_default_integral_solver()
    • get_integral_solver()
    • molecule_to_secondquantizedmolecule()
  • tangelo.toolboxes.molecular_computation.rdms module
    • compute_rdms()
    • energy_from_rdms()
    • matricize_2rdm()
    • pad_rdms_with_frozen_orbitals_restricted()
    • pad_rdms_with_frozen_orbitals_unrestricted()
  • Module contents
• tangelo.toolboxes.operators package
  • Subpackages
  • Submodules
  • tangelo.toolboxes.operators.multiformoperator module
    • ConvertPauli
      • ConvertPauli.char
      • ConvertPauli.integer
      • ConvertPauli.tuple
    • MultiformOperator
      • MultiformOperator.terms
      • MultiformOperator.n_qubits
      • MultiformOperator.factors
      • MultiformOperator.integer
      • MultiformOperator.binary
      • MultiformOperator.binary_swap
      • MultiformOperator.kernel
      • MultiformOperator.collapse()
      • MultiformOperator.compress()
      • MultiformOperator.from_binaryop()
      • MultiformOperator.from_integerop()
      • MultiformOperator.from_qubitop()
      • MultiformOperator.get_kernel()
      • MultiformOperator.n_terms
      • MultiformOperator.qubitoperator
      • MultiformOperator.remove_terms()
    • do_commute()
    • integer_to_binary()
    • integer_to_qubit_terms()
    • qubit_to_integer()
  • tangelo.toolboxes.operators.operators module
    • BosonOperator
    • FermionOperator
      • FermionOperator.get_coeffs()
      • FermionOperator.to_openfermion()
    • QubitHamiltonian
      • QubitHamiltonian.term
      • QubitHamiltonian.coefficient
      • QubitHamiltonian.mapping
      • QubitHamiltonian.up_then_down
      • QubitHamiltonian.n_terms
      • QubitHamiltonian.to_qubitoperator()
    • QubitOperator
      • QubitOperator.frobenius_norm_compression()
      • QubitOperator.from_openfermion()
      • QubitOperator.get_max_number_hamiltonian_terms()
      • QubitOperator.qubit_indices
      • QubitOperator.to_openfermion()
    • count_qubits()
    • list_to_fermionoperator()
    • normal_ordered()
    • qubitop_to_qubitham()
    • squared_normal_ordered()
  • tangelo.toolboxes.operators.taper_qubits module
    • QubitTapering
      • QubitTapering.initial_op
      • QubitTapering.initial_n_qubits
      • QubitTapering.z2_taper
      • QubitTapering.z2_tapered_op
      • QubitTapering.z2_properties
      • QubitTapering.z2_tapering()
  • tangelo.toolboxes.operators.trim_trivial_qubits module
    • is_bitflip_gate()
    • trim_trivial_circuit()
    • trim_trivial_operator()
    • trim_trivial_qubits()
  • tangelo.toolboxes.operators.z2_tapering module
    • get_clifford_operators()
    • get_eigenvalues()
    • get_unitary()
    • get_z2_taper_function()
  • Module contents
• tangelo.toolboxes.optimizers package
  • Submodules
  • tangelo.toolboxes.optimizers.rotosolve module
    • extrapolate_expval()
    • rotoselect()
    • rotoselect_step()
    • rotosolve()
    • rotosolve_step()
  • Module contents
• tangelo.toolboxes.post_processing package
  • Subpackages
  • Submodules
  • tangelo.toolboxes.post_processing.bootstrapping module
    • get_resampled_frequencies()
  • tangelo.toolboxes.post_processing.extrapolation module
    • diis()
    • extrapolation()
    • richardson()
    • richardson_analytical()
    • richardson_with_exp_estimation()
  • tangelo.toolboxes.post_processing.histogram module
    • Histogram
      • Histogram.frequencies
      • Histogram.get_expectation_value()
      • Histogram.n_qubits
      • Histogram.n_shots
      • Histogram.post_select()
      • Histogram.remove_qubit_indices()
      • Histogram.resample()
    • aggregate_histograms()
    • filter_hist()
  • tangelo.toolboxes.post_processing.mc_weeny_rdm_purification module
    • mcweeny_purify_2rdm()
  • tangelo.toolboxes.post_processing.post_selection module
    • ancilla_symmetry_circuit()
    • post_select()
    • split_frequency_dict()
    • split_frequency_dict_for_last_n_digits()
    • strip_post_selection()
  • Module contents
• tangelo.toolboxes.qubit_mappings package
  • Subpackages
  • Submodules
  • tangelo.toolboxes.qubit_mappings.bravyi_kitaev module
    • bravyi_kitaev()
  • tangelo.toolboxes.qubit_mappings.combinatorial module
    • basis()
    • combinatorial()
    • conf_to_integer()
    • int_to_tuple()
    • one_body_op_on_state()
    • recursive_mapping()
    • tensor_product_pauli_dicts()
  • tangelo.toolboxes.qubit_mappings.hcb module
    • boson_to_qubit_mapping()
    • hard_core_boson_operator()
  • tangelo.toolboxes.qubit_mappings.jkmn module
    • jkmn()
    • jkmn_prep_vector()
  • tangelo.toolboxes.qubit_mappings.jordan_wigner module
    • jordan_wigner()
  • tangelo.toolboxes.qubit_mappings.mapping_transform module
    • fermion_to_qubit_mapping()
    • get_fermion_operator()
    • get_qubit_number()
    • make_up_then_down()
  • tangelo.toolboxes.qubit_mappings.statevector_mapping module
    • do_bk_transform()
    • do_jkmn_transform()
    • do_scbk_transform()
    • get_mapped_vector()
    • get_reference_circuit()
    • get_vector()
    • vector_to_circuit()
  • tangelo.toolboxes.qubit_mappings.symmetry_conserving_bravyi_kitaev module
    • check_operator()
    • edit_operator_for_spin()
    • prune_unused_indices()
    • symmetry_conserving_bravyi_kitaev()
  • Module contents
• tangelo.toolboxes.unitary_generator package
  • Subpackages
  • Submodules
  • tangelo.toolboxes.unitary_generator.trotter_suzuki module
    • TrotterSuzukiUnitary
      • TrotterSuzukiUnitary.build_circuit()
      • TrotterSuzukiUnitary.qubit_indices()
  • tangelo.toolboxes.unitary_generator.unitary module
    • Unitary
      • Unitary.build_circuit()
      • Unitary.qubit_indices()
  • tangelo.toolboxes.unitary_generator.unitary_circuit module
    • CircuitUnitary
      • CircuitUnitary.add_controls()
      • CircuitUnitary.build_circuit()
      • CircuitUnitary.qubit_indices()
  • Module contents

Module contents