Index

_

__author__ (in module qc2) __email__ (in module qc2) __version__ (in module qc2) _build_circuit() (qc2.algorithms.pennylane.VQE static method) (qc2.algorithms.pennylane.vqe.VQE static method) _cc_energy_re (in module qc2.ase.dirac_io) _cct_energy_re (in module qc2.ase.dirac_io) _check_filename_extension() (qc2.data.data.qc2Data method) (qc2.data.qc2Data method) _ci_energy_re (in module qc2.ase.dirac_io) _circuit_optimization() (qc2.algorithms.pennylane.oo_VQE method) (qc2.algorithms.pennylane.oo_vqe.oo_VQE method) (qc2.algorithms.qiskit.oo_VQE method) (qc2.algorithms.qiskit.oo_vqe.oo_VQE method) _expand_mo_object() (qc2.ase.pyscf.PySCF method) _format_fcidump_mo_integrals() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) _format_value() (in module qc2.ase.dirac_io) _full_hessian_to_matrix() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) _get_activate_space_integrals() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) _get_default_ansatz() (qc2.algorithms.pennylane.VQE static method) (qc2.algorithms.pennylane.vqe.VQE static method) (qc2.algorithms.qiskit.VQE static method) (qc2.algorithms.qiskit.vqe.VQE static method) _get_default_init_orbital_params() (qc2.algorithms.pennylane.oo_VQE static method) (qc2.algorithms.pennylane.oo_vqe.oo_VQE static method) _get_default_init_params() (qc2.algorithms.pennylane.VQE static method) (qc2.algorithms.pennylane.vqe.VQE static method) (qc2.algorithms.qiskit.VQE static method) (qc2.algorithms.qiskit.vqe.VQE static method) _get_default_reference() (qc2.algorithms.pennylane.VQE static method) (qc2.algorithms.pennylane.vqe.VQE static method) (qc2.algorithms.qiskit.VQE static method) (qc2.algorithms.qiskit.vqe.VQE static method)

_get_dirac_fcidump() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) _get_energy_from_parameters() (qc2.algorithms.pennylane.oo_VQE method) (qc2.algorithms.pennylane.oo_vqe.oo_VQE method) (qc2.algorithms.qiskit.oo_VQE method) (qc2.algorithms.qiskit.oo_vqe.oo_VQE method) _get_from_dirac_hdf5_file() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) _get_full_space_integrals() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) _get_mo_coeffs() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) _get_rdms() (qc2.algorithms.pennylane.oo_VQE method) (qc2.algorithms.pennylane.oo_vqe.oo_VQE method) (qc2.algorithms.qiskit.oo_VQE method) (qc2.algorithms.qiskit.oo_vqe.oo_VQE method) _get_rotation_matrix() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) _init_qubit_hamiltonian() (qc2.algorithms.base.vqe_base.VQEBASE method) (qc2.algorithms.base.VQEBASE method) _kappa_matrix_to_vector() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) _kappa_vector_to_matrix() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) _mappers (qc2.algorithms.utils.FermionicToQubitMapper attribute) (qc2.algorithms.utils.mappers.FermionicToQubitMapper attribute) _mp_energy_re (in module qc2.ase.dirac_io) _pennylane_to_qiskit_nature() (in module qc2.pennylane.convert) _qiskit_nature_pennylane_equivalent() (in module qc2.pennylane.convert) _qiskit_nature_to_pennylane() (in module qc2.pennylane.convert) _replace_underscores() (in module qc2.ase.dirac_io) _scf_energy_re (in module qc2.ase.dirac_io) _schema (qc2.data.data.qc2Data attribute) (qc2.data.qc2Data attribute) _update_dict() (in module qc2.ase.dirac_io) _write_block() (in module qc2.ase.dirac_io)

A

act_idx (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) active_space (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute) ActiveSpace (class in qc2.algorithms.utils) (class in qc2.algorithms.utils.active_space)

algorithm (qc2.data.data.qc2Data attribute) (qc2.data.data.qc2Data property) (qc2.data.qc2Data attribute) (qc2.data.qc2Data property) ansatz (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute) ase_atoms_to_pyscf() (in module qc2.ase.pyscf)

B

BaseAlgorithm (class in qc2.algorithms.base) (class in qc2.algorithms.base.base_algorithm)

BaseAlgorithmResults (class in qc2.algorithms.base) (class in qc2.algorithms.base.base_algorithm_results) BaseQc2ASECalculator (class in qc2.ase.qc2_ase_base_class)

C

calculate() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) check_dirac_attributes() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) check_pyscf_attributes() (qc2.ase.pyscf.PySCF method) circuit (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) circuit_parameters (qc2.algorithms.algorithms_results.OOVQEResults property) circuit_params (qc2.algorithms.pennylane.oo_VQE attribute) (qc2.algorithms.pennylane.oo_vqe.oo_VQE attribute) (qc2.algorithms.qiskit.oo_VQE attribute) (qc2.algorithms.qiskit.oo_vqe.oo_VQE attribute)

command (qc2.ase.DIRAC attribute) (qc2.ase.dirac.DIRAC attribute) conv_tol (qc2.algorithms.pennylane.oo_VQE attribute) (qc2.algorithms.pennylane.oo_vqe.oo_VQE attribute) (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.oo_VQE attribute) (qc2.algorithms.qiskit.oo_vqe.oo_VQE attribute)

D

default_parameters (qc2.ase.pyscf.PySCF attribute) device (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute)

DIRAC (class in qc2.ase) (class in qc2.ase.dirac)

E

energy (qc2.algorithms.base.vqe_base_results.VQEBASEResults property) (qc2.algorithms.base.VQEBASEResults property) es_problem (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute)

estimator (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute)

F

FermionicToQubitMapper (class in qc2.algorithms.utils) (class in qc2.algorithms.utils.mappers) filename (qc2.data.data.qc2Data attribute) (qc2.data.qc2Data attribute) freeze_active (qc2.algorithms.pennylane.oo_VQE attribute) (qc2.algorithms.pennylane.oo_vqe.oo_VQE attribute) (qc2.algorithms.qiskit.oo_VQE attribute) (qc2.algorithms.qiskit.oo_vqe.oo_VQE attribute) (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute)

from_string() (qc2.algorithms.utils.FermionicToQubitMapper class method) (qc2.algorithms.utils.mappers.FermionicToQubitMapper class method)

G

get_active_space_hamiltonian() (qc2.data.data.qc2Data method) (qc2.data.qc2Data method) get_active_space_idx() (in module qc2.algorithms.utils) (in module qc2.algorithms.utils.active_space) get_analytic_gradients() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) get_analytic_hessian() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) get_energy_from_kappa() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) get_energy_from_mo_coeffs() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) get_fermionic_hamiltonian() (qc2.data.data.qc2Data method) (qc2.data.qc2Data method) get_fock_matrix() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) get_integrals_ao_basis() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) get_integrals_mo_basis() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method)

get_molecular_orbitals_coefficients() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) get_molecular_orbitals_energies() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) get_non_redundant_indices() (in module qc2.algorithms.utils) (in module qc2.algorithms.utils.helper_funcs) get_overlap_matrix() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) get_qubit_hamiltonian() (qc2.data.data.qc2Data method) (qc2.data.qc2Data method) get_transformed_hamiltonian() (qc2.data.data.qc2Data method) (qc2.data.qc2Data method) get_transformed_mos() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) get_transformed_qubit_hamiltonian() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method)

I

implemented_properties (qc2.ase.DIRAC attribute) (qc2.ase.dirac.DIRAC attribute) (qc2.ase.pyscf.PySCF attribute) import_operator() (in module qc2.pennylane.convert) instantiate_qcmodel() (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method)

instantiate_qcproperties() (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) instantiate_qcprovenance() (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) instantiate_qcschema() (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) instantiate_qctopology() (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) instantiate_qcwavefunction() (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method)

L

label (qc2.ase.DIRAC attribute) (qc2.ase.dirac.DIRAC attribute) load() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) (qc2.ase.rose.ROSE method)

M

mapper (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute) (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) max_iterations (qc2.algorithms.pennylane.oo_VQE attribute) (qc2.algorithms.pennylane.oo_vqe.oo_VQE attribute) (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.oo_VQE attribute) (qc2.algorithms.qiskit.oo_vqe.oo_VQE attribute) metadata (qc2.algorithms.base.vqe_base_results.VQEBASEResults property) (qc2.algorithms.base.VQEBASEResults property) module qc2 qc2.algorithms qc2.algorithms.algorithms_results qc2.algorithms.base qc2.algorithms.base.base_algorithm qc2.algorithms.base.base_algorithm_results qc2.algorithms.base.vqe_base qc2.algorithms.base.vqe_base_results qc2.algorithms.pennylane qc2.algorithms.pennylane.oo_vqe qc2.algorithms.pennylane.vqe qc2.algorithms.qiskit qc2.algorithms.qiskit.oo_vqe qc2.algorithms.qiskit.vqe qc2.algorithms.utils qc2.algorithms.utils.active_space qc2.algorithms.utils.helper_funcs qc2.algorithms.utils.mappers qc2.algorithms.utils.orbital_optimization qc2.ase qc2.ase.dirac qc2.ase.dirac_io qc2.ase.psi4 qc2.ase.pyscf qc2.ase.qc2_ase_base_class qc2.ase.rose qc2.data qc2.data.data qc2.pennylane qc2.pennylane.convert

molecule (qc2.data.data.qc2Data attribute) (qc2.data.data.qc2Data property) (qc2.data.qc2Data attribute) (qc2.data.qc2Data property)

N

n_active_electrons (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) n_active_orbitals (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) n_electrons (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) n_kappa (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute)

nao (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) num_active_electrons (qc2.algorithms.utils.active_space.ActiveSpace attribute) (qc2.algorithms.utils.ActiveSpace attribute) num_active_spatial_orbitals (qc2.algorithms.utils.active_space.ActiveSpace attribute) (qc2.algorithms.utils.ActiveSpace attribute)

O

occ_idx (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) oo_problem (qc2.algorithms.pennylane.oo_VQE attribute) (qc2.algorithms.pennylane.oo_vqe.oo_VQE attribute) (qc2.algorithms.qiskit.oo_VQE attribute) (qc2.algorithms.qiskit.oo_vqe.oo_VQE attribute) oo_VQE (class in qc2.algorithms.pennylane) (class in qc2.algorithms.pennylane.oo_vqe) (class in qc2.algorithms.qiskit) (class in qc2.algorithms.qiskit.oo_vqe) OOVQEResults (class in qc2.algorithms.algorithms_results) optimal_circuit_params (qc2.algorithms.algorithms_results.OOVQEResults property) optimal_energy (qc2.algorithms.base.vqe_base_results.VQEBASEResults property) (qc2.algorithms.base.VQEBASEResults property) optimal_orbital_params (qc2.algorithms.algorithms_results.OOVQEResults property) optimal_params (qc2.algorithms.base.vqe_base_results.VQEBASEResults property) (qc2.algorithms.base.VQEBASEResults property)

optimizer (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute) optimizer_evals (qc2.algorithms.base.vqe_base_results.VQEBASEResults property) (qc2.algorithms.base.VQEBASEResults property) orbital_optimization() (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization method) (qc2.algorithms.utils.OrbitalOptimization method) orbital_parameters (qc2.algorithms.algorithms_results.OOVQEResults property) orbital_params (qc2.algorithms.pennylane.oo_VQE attribute) (qc2.algorithms.pennylane.oo_vqe.oo_VQE attribute) (qc2.algorithms.qiskit.oo_VQE attribute) (qc2.algorithms.qiskit.oo_vqe.oo_VQE attribute) OrbitalOptimization (class in qc2.algorithms.utils) (class in qc2.algorithms.utils.orbital_optimization)

P

parameters (qc2.algorithms.base.vqe_base_results.VQEBASEResults property) (qc2.algorithms.base.VQEBASEResults property) params (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute) params_idx (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute)

PennyLaneOperatorType (in module qc2.algorithms.utils.orbital_optimization) (in module qc2.data.data) process_schema() (qc2.data.data.qc2Data method) (qc2.data.qc2Data method) Psi4 (class in qc2.ase.psi4) PySCF (class in qc2.ase.pyscf)

Q

qc2 module qc2.algorithms module qc2.algorithms.algorithms_results module qc2.algorithms.base module qc2.algorithms.base.base_algorithm module qc2.algorithms.base.base_algorithm_results module qc2.algorithms.base.vqe_base module qc2.algorithms.base.vqe_base_results module qc2.algorithms.pennylane module qc2.algorithms.pennylane.oo_vqe module qc2.algorithms.pennylane.vqe module qc2.algorithms.qiskit module qc2.algorithms.qiskit.oo_vqe module qc2.algorithms.qiskit.vqe module qc2.algorithms.utils module qc2.algorithms.utils.active_space module

qc2.algorithms.utils.helper_funcs module qc2.algorithms.utils.mappers module qc2.algorithms.utils.orbital_optimization module qc2.ase module qc2.ase.dirac module qc2.ase.dirac_io module qc2.ase.psi4 module qc2.ase.pyscf module qc2.ase.qc2_ase_base_class module qc2.ase.rose module qc2.data module qc2.data.data module qc2.pennylane module qc2.pennylane.convert module qc2Data (class in qc2.data) (class in qc2.data.data) qc2data (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute)

R

read_dirac_out() (in module qc2.ase.dirac_io) read_results() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) read_schema() (qc2.data.data.qc2Data method) (qc2.data.qc2Data method) reference_state (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute) register_mapper() (qc2.algorithms.utils.FermionicToQubitMapper class method) (qc2.algorithms.utils.mappers.FermionicToQubitMapper class method) reshape_2() (in module qc2.algorithms.utils.helper_funcs) ROSE (class in qc2.ase.rose)

ROSEFragment (class in qc2.ase.rose) ROSETargetMolecule (class in qc2.ase.rose) run() (qc2.algorithms.base.base_algorithm.BaseAlgorithm method) (qc2.algorithms.base.BaseAlgorithm method) (qc2.algorithms.pennylane.oo_VQE method) (qc2.algorithms.pennylane.oo_vqe.oo_VQE method) (qc2.algorithms.pennylane.VQE method) (qc2.algorithms.pennylane.vqe.VQE method) (qc2.algorithms.qiskit.oo_VQE method) (qc2.algorithms.qiskit.oo_vqe.oo_VQE method) (qc2.algorithms.qiskit.VQE method) (qc2.algorithms.qiskit.vqe.VQE method) (qc2.data.data.qc2Data method) (qc2.data.qc2Data method)

S

save() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method) (qc2.ase.psi4.Psi4 method) (qc2.ase.pyscf.PySCF method) (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator method) (qc2.ase.rose.ROSE method)

schema_dataclass (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) schema_format (qc2.ase.qc2_ase_base_class.BaseQc2ASECalculator property) set_qc2data() (qc2.algorithms.base.base_algorithm.BaseAlgorithm method) (qc2.algorithms.base.BaseAlgorithm method) skew_symmetric_to_vector() (in module qc2.algorithms.utils.helper_funcs)

V

vector_to_skew_symmetric() (in module qc2.algorithms.utils) (in module qc2.algorithms.utils.helper_funcs) verbose (qc2.algorithms.pennylane.oo_VQE attribute) (qc2.algorithms.pennylane.oo_vqe.oo_VQE attribute) (qc2.algorithms.pennylane.VQE attribute) (qc2.algorithms.pennylane.vqe.VQE attribute) (qc2.algorithms.qiskit.oo_VQE attribute) (qc2.algorithms.qiskit.oo_vqe.oo_VQE attribute) (qc2.algorithms.qiskit.VQE attribute) (qc2.algorithms.qiskit.vqe.VQE attribute)

virt_idx (qc2.algorithms.utils.orbital_optimization.OrbitalOptimization attribute) (qc2.algorithms.utils.OrbitalOptimization attribute) VQE (class in qc2.algorithms.pennylane) (class in qc2.algorithms.pennylane.vqe) (class in qc2.algorithms.qiskit) (class in qc2.algorithms.qiskit.vqe) VQEBASE (class in qc2.algorithms.base) (class in qc2.algorithms.base.vqe_base) VQEBASEResults (class in qc2.algorithms.base) (class in qc2.algorithms.base.vqe_base_results) VQEResults (class in qc2.algorithms.algorithms_results)

W

write_dirac_in() (in module qc2.ase.dirac_io)

write_input() (qc2.ase.DIRAC method) (qc2.ase.dirac.DIRAC method)