quri_parts.chem package¶
- cas(n_active_ele, n_active_orb, active_orbs_indices=None)¶
Convenient function for constructing the active space.
- Parameters:
n_active_ele (int)
n_active_orb (int)
active_orbs_indices (Sequence[int] | None)
- Return type:
Subpackages¶
- quri_parts.chem.ansatz package
- quri_parts.chem.mol package
ActiveSpacecas()ActiveSpaceMolecularOrbitalsActiveSpaceMolecularOrbitals.n_electronActiveSpaceMolecularOrbitals.spinActiveSpaceMolecularOrbitals.n_active_eleActiveSpaceMolecularOrbitals.n_core_eleActiveSpaceMolecularOrbitals.n_ele_alphaActiveSpaceMolecularOrbitals.n_ele_betaActiveSpaceMolecularOrbitals.n_spatial_orbActiveSpaceMolecularOrbitals.n_active_orbActiveSpaceMolecularOrbitals.n_core_orbActiveSpaceMolecularOrbitals.n_vir_orbActiveSpaceMolecularOrbitals.mo_coeffActiveSpaceMolecularOrbitals.get_core_and_active_orb()ActiveSpaceMolecularOrbitals.orb_type()
ActiveSpaceMolecularOrbitalsBaseActiveSpaceMolecularOrbitalsBase.n_active_eleActiveSpaceMolecularOrbitalsBase.n_core_eleActiveSpaceMolecularOrbitalsBase.n_active_orbActiveSpaceMolecularOrbitalsBase.n_core_orbActiveSpaceMolecularOrbitalsBase.n_vir_orbActiveSpaceMolecularOrbitalsBase.get_core_and_active_orb()ActiveSpaceMolecularOrbitalsBase.orb_type()
AO1eIntAO2eIntAOeIntSetAO1eIntArrayAO2eIntArrayAOeIntArraySetMolecularOrbitalsSpatialMO1eIntSpatialMO1eIntArraySpatialMO2eIntSpatialMO2eIntArraySpatialMOeIntSetSpinMO1eIntSpinMO2eIntSpinMO1eIntArraySpinMO2eIntArraySpinMOeIntSetconvert_to_spin_orbital_indices()get_active_space_spin_integrals_from_ao_eint()get_active_space_spatial_integrals_from_ao_eint()get_active_space_spin_integrals_from_mo_eint()get_active_space_spatial_integrals_from_mo_eint()get_core_and_active_orbital_indices()get_effective_active_space_core_energy()get_effective_active_space_1e_integrals()get_effective_active_space_2e_integrals()spatial_mo_eint_set_to_spin_mo_eint_set()to_spin_orbital_integrals()spatial_mo_1e_int_to_spin_mo_1e_int()spatial_mo_2e_int_to_spin_mo_2e_int()- Submodules
- quri_parts.chem.mol.active_space module
- quri_parts.chem.mol.models module
- quri_parts.chem.mol.non_relativistic_models module
AO1eIntArrayAO2eIntArrayAOeIntArraySetget_effective_active_space_core_energy()get_effective_active_space_1e_integrals()get_effective_active_space_2e_integrals()spatial_mo_1e_int_to_spin_mo_1e_int()spatial_mo_2e_int_to_spin_mo_2e_int()to_spin_orbital_integrals()spatial_mo_eint_set_to_spin_mo_eint_set()get_active_space_spatial_integrals_from_mo_eint()get_active_space_spin_integrals_from_mo_eint()get_active_space_spatial_integrals_from_ao_eint()get_active_space_spin_integrals_from_ao_eint()
- quri_parts.chem.properties package
- quri_parts.chem.transforms package
FermionQubitStateMapperQubitFermionStateMapperFermionCreationTermFermionQubitMapperFactoryFermionQubitMappingjordan_wigner_n_qubits_required()jordan_wigner_n_spin_orbitals()JordanWignerMapperFactoryJordanWignerbravyi_kitaev_n_qubits_required()bravyi_kitaev_n_spin_orbitals()BravyiKitaevMapperFactoryBravyiKitaevsymmetry_conserving_bravyi_kitaev_n_qubits_required()symmetry_conserving_bravyi_kitaev_n_spin_orbitals()SymmetryConservingBravyiKitaevMapperFactorySymmetryConservingBravyiKitaev
- quri_parts.chem.utils namespace