416 lines
26 KiB
Plaintext
416 lines
26 KiB
Plaintext
---
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title: UCCSD (v0.26)
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description: API reference for qiskit.chemistry.components.variational_forms.UCCSD in qiskit v0.26
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in_page_toc_min_heading_level: 1
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python_api_type: class
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python_api_name: qiskit.chemistry.components.variational_forms.UCCSD
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---
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<span id="qiskit-chemistry-components-variational-forms-uccsd" />
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# qiskit.chemistry.components.variational\_forms.UCCSD
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<Class id="qiskit.chemistry.components.variational_forms.UCCSD" isDedicatedPage={true} github="https://github.com/qiskit-community/qiskit-aqua/tree/stable/0.9/qiskit/chemistry/components/variational_forms/uccsd.py" signature="UCCSD(num_orbitals, num_particles, reps=1, active_occupied=None, active_unoccupied=None, initial_state=None, qubit_mapping='parity', two_qubit_reduction=True, num_time_slices=1, shallow_circuit_concat=True, z2_symmetries=None, method_singles='both', method_doubles='ucc', excitation_type='sd', same_spin_doubles=True, skip_commute_test=False)" modifiers="class">
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This trial wavefunction is a Unitary Coupled-Cluster Single and Double excitations variational form. For more information, see [https://arxiv.org/abs/1805.04340](https://arxiv.org/abs/1805.04340) And for the singlet q-UCCD (full) and pair q-UCCD) see: [https://arxiv.org/abs/1911.10864](https://arxiv.org/abs/1911.10864)
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Constructor.
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**Parameters**
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* **num\_orbitals** (`int`) – number of spin orbitals, has a min. value of 1.
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* **num\_particles** (`Union`\[`Tuple`\[`int`, `int`], `List`\[`int`], `int`]) – number of particles, if it is a list, the first number is alpha and the second number if beta.
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* **reps** (`int`) – number of repetitions of basic module, has a min. value of 1.
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* **active\_occupied** (`Optional`\[`List`\[`int`]]) – list of occupied orbitals to consider as active space.
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* **active\_unoccupied** (`Optional`\[`List`\[`int`]]) – list of unoccupied orbitals to consider as active space.
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* **initial\_state** (`Union`\[`QuantumCircuit`, `InitialState`, `None`]) – An initial state object.
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* **qubit\_mapping** (`str`) – qubit mapping type.
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* **two\_qubit\_reduction** (`bool`) – two qubit reduction is applied or not.
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* **num\_time\_slices** (`int`) – parameters for dynamics, has a min. value of 1.
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* **shallow\_circuit\_concat** (`bool`) – indicate whether to use shallow (cheap) mode for circuit concatenation.
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* **z2\_symmetries** (`Optional`\[`Z2Symmetries`]) – represent the Z2 symmetries, including symmetries, sq\_paulis, sq\_list, tapering\_values, and cliffords.
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* **method\_singles** (`str`) – specify the single excitation considered. ‘alpha’, ‘beta’, ‘both’ only alpha or beta spin-orbital single excitations or both (all of them).
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* **method\_doubles** (`str`) – specify the single excitation considered. ‘ucc’ (conventional ucc), succ (singlet ucc), succ\_full (singlet ucc full), pucc (pair ucc).
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* **excitation\_type** (`str`) – specify the excitation type ‘sd’, ‘s’, ‘d’ respectively for single and double, only single, only double excitations.
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* **same\_spin\_doubles** (`bool`) – enable double excitations of the same spin.
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* **skip\_commute\_test** (`bool`) –
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**when tapering excitation operators we test and exclude any that do**
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not commute with symmetries. This test can be skipped to include all tapered excitation operators whether they commute or not.
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**Raises:**
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ValueError: Num particles list is not 2 entries
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### \_\_init\_\_
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.__init__" signature="__init__(num_orbitals, num_particles, reps=1, active_occupied=None, active_unoccupied=None, initial_state=None, qubit_mapping='parity', two_qubit_reduction=True, num_time_slices=1, shallow_circuit_concat=True, z2_symmetries=None, method_singles='both', method_doubles='ucc', excitation_type='sd', same_spin_doubles=True, skip_commute_test=False)">
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Constructor.
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**Parameters**
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* **num\_orbitals** (`int`) – number of spin orbitals, has a min. value of 1.
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* **num\_particles** (`Union`\[`Tuple`\[`int`, `int`], `List`\[`int`], `int`]) – number of particles, if it is a list, the first number is alpha and the second number if beta.
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* **reps** (`int`) – number of repetitions of basic module, has a min. value of 1.
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* **active\_occupied** (`Optional`\[`List`\[`int`]]) – list of occupied orbitals to consider as active space.
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* **active\_unoccupied** (`Optional`\[`List`\[`int`]]) – list of unoccupied orbitals to consider as active space.
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* **initial\_state** (`Union`\[`QuantumCircuit`, `InitialState`, `None`]) – An initial state object.
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* **qubit\_mapping** (`str`) – qubit mapping type.
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* **two\_qubit\_reduction** (`bool`) – two qubit reduction is applied or not.
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* **num\_time\_slices** (`int`) – parameters for dynamics, has a min. value of 1.
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* **shallow\_circuit\_concat** (`bool`) – indicate whether to use shallow (cheap) mode for circuit concatenation.
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* **z2\_symmetries** (`Optional`\[`Z2Symmetries`]) – represent the Z2 symmetries, including symmetries, sq\_paulis, sq\_list, tapering\_values, and cliffords.
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* **method\_singles** (`str`) – specify the single excitation considered. ‘alpha’, ‘beta’, ‘both’ only alpha or beta spin-orbital single excitations or both (all of them).
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* **method\_doubles** (`str`) – specify the single excitation considered. ‘ucc’ (conventional ucc), succ (singlet ucc), succ\_full (singlet ucc full), pucc (pair ucc).
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* **excitation\_type** (`str`) – specify the excitation type ‘sd’, ‘s’, ‘d’ respectively for single and double, only single, only double excitations.
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* **same\_spin\_doubles** (`bool`) – enable double excitations of the same spin.
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* **skip\_commute\_test** (`bool`) –
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**when tapering excitation operators we test and exclude any that do**
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not commute with symmetries. This test can be skipped to include all tapered excitation operators whether they commute or not.
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**Raises:**
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ValueError: Num particles list is not 2 entries
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</Function>
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## Methods
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| ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
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| [`__init__`](#qiskit.chemistry.components.variational_forms.UCCSD.__init__ "qiskit.chemistry.components.variational_forms.UCCSD.__init__")(num\_orbitals, num\_particles\[, …]) | Constructor. |
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| [`compute_excitation_lists`](#qiskit.chemistry.components.variational_forms.UCCSD.compute_excitation_lists "qiskit.chemistry.components.variational_forms.UCCSD.compute_excitation_lists")(num\_particles, …) | Computes single and double excitation lists. |
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| [`compute_excitation_lists_singlet`](#qiskit.chemistry.components.variational_forms.UCCSD.compute_excitation_lists_singlet "qiskit.chemistry.components.variational_forms.UCCSD.compute_excitation_lists_singlet")(double\_exc, …) | Outputs the list of lists of grouped excitation. |
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| [`construct_circuit`](#qiskit.chemistry.components.variational_forms.UCCSD.construct_circuit "qiskit.chemistry.components.variational_forms.UCCSD.construct_circuit")(parameters\[, q]) | Construct the variational form, given its parameters. |
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| [`get_entangler_map`](#qiskit.chemistry.components.variational_forms.UCCSD.get_entangler_map "qiskit.chemistry.components.variational_forms.UCCSD.get_entangler_map")(map\_type, num\_qubits\[, offset]) | returns entangler map |
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| [`group_excitations`](#qiskit.chemistry.components.variational_forms.UCCSD.group_excitations "qiskit.chemistry.components.variational_forms.UCCSD.group_excitations")(list\_de, num\_orbitals) | Groups the excitations and gives out the remaining ones in the list\_de\_temp list because those excitations are controlled by the same parameter in full singlet UCCSD unlike in usual UCCSD where every excitation has its own parameter. |
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| [`group_excitations_if_same_ao`](#qiskit.chemistry.components.variational_forms.UCCSD.group_excitations_if_same_ao "qiskit.chemistry.components.variational_forms.UCCSD.group_excitations_if_same_ao")(list\_de, …) | Define that, given list of double excitations list\_de and number of spin-orbitals num\_orbitals, which excitations involve the same spatial orbitals for full singlet UCCSD. |
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| [`manage_hopping_operators`](#qiskit.chemistry.components.variational_forms.UCCSD.manage_hopping_operators "qiskit.chemistry.components.variational_forms.UCCSD.manage_hopping_operators")() | Triggers the adaptive behavior of this UCCSD instance. |
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| [`order_labels_for_hopping_ops`](#qiskit.chemistry.components.variational_forms.UCCSD.order_labels_for_hopping_ops "qiskit.chemistry.components.variational_forms.UCCSD.order_labels_for_hopping_ops")(double\_exc, gde) | Orders the hopping operators according to the grouped excitations for the full singlet UCCSD. |
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| [`pop_hopping_operator`](#qiskit.chemistry.components.variational_forms.UCCSD.pop_hopping_operator "qiskit.chemistry.components.variational_forms.UCCSD.pop_hopping_operator")() | Pops the hopping operator that was added last. |
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| [`push_hopping_operator`](#qiskit.chemistry.components.variational_forms.UCCSD.push_hopping_operator "qiskit.chemistry.components.variational_forms.UCCSD.push_hopping_operator")(excitation) | Pushes a new hopping operator. |
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| [`same_ao_double_excitation_block_spin`](#qiskit.chemistry.components.variational_forms.UCCSD.same_ao_double_excitation_block_spin "qiskit.chemistry.components.variational_forms.UCCSD.same_ao_double_excitation_block_spin")(de\_1, …) | Regroups the excitations that involve same spatial orbitals for example, with labeling. |
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| [`validate_entangler_map`](#qiskit.chemistry.components.variational_forms.UCCSD.validate_entangler_map "qiskit.chemistry.components.variational_forms.UCCSD.validate_entangler_map")(entangler\_map, num\_qubits) | validate entangler map |
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## Attributes
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| --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | ------------------------------------------------------------------------------------------- |
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| [`double_excitations`](#qiskit.chemistry.components.variational_forms.UCCSD.double_excitations "qiskit.chemistry.components.variational_forms.UCCSD.double_excitations") | Getter of double excitation list :returns: double excitation list :rtype: list\[list\[int]] |
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| [`excitation_pool`](#qiskit.chemistry.components.variational_forms.UCCSD.excitation_pool "qiskit.chemistry.components.variational_forms.UCCSD.excitation_pool") | Returns the full list of available excitations (called the pool). |
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| [`num_parameters`](#qiskit.chemistry.components.variational_forms.UCCSD.num_parameters "qiskit.chemistry.components.variational_forms.UCCSD.num_parameters") | Number of parameters of the variational form. |
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| [`num_qubits`](#qiskit.chemistry.components.variational_forms.UCCSD.num_qubits "qiskit.chemistry.components.variational_forms.UCCSD.num_qubits") | Number of qubits of the variational form. |
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| [`parameter_bounds`](#qiskit.chemistry.components.variational_forms.UCCSD.parameter_bounds "qiskit.chemistry.components.variational_forms.UCCSD.parameter_bounds") | Parameter bounds. |
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| [`preferred_init_points`](#qiskit.chemistry.components.variational_forms.UCCSD.preferred_init_points "qiskit.chemistry.components.variational_forms.UCCSD.preferred_init_points") | Getter of preferred initial points based on the given initial state. |
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| [`setting`](#qiskit.chemistry.components.variational_forms.UCCSD.setting "qiskit.chemistry.components.variational_forms.UCCSD.setting") | |
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| [`single_excitations`](#qiskit.chemistry.components.variational_forms.UCCSD.single_excitations "qiskit.chemistry.components.variational_forms.UCCSD.single_excitations") | Getter of single excitation list :returns: single excitation list :rtype: list\[list\[int]] |
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| [`support_parameterized_circuit`](#qiskit.chemistry.components.variational_forms.UCCSD.support_parameterized_circuit "qiskit.chemistry.components.variational_forms.UCCSD.support_parameterized_circuit") | Whether or not the sub-class support parameterized circuit. |
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### compute\_excitation\_lists
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.compute_excitation_lists" signature="compute_excitation_lists(num_particles, num_orbitals, active_occ_list=None, active_unocc_list=None, same_spin_doubles=True, method_singles='both', method_doubles='ucc', excitation_type='sd')" modifiers="static">
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Computes single and double excitation lists.
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**Parameters**
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* **num\_particles** (*Union(list, int)*) – number of particles, if it is a tuple, the first number is alpha and the second number if beta.
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* **num\_orbitals** (*int*) – Total number of spin orbitals
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* **active\_occ\_list** (*list*) – List of occupied orbitals to include, indices are 0 to n where n is max(num\_alpha, num\_beta)
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* **active\_unocc\_list** (*list*) – List of unoccupied orbitals to include, indices are 0 to m where m is num\_orbitals // 2 - min(num\_alpha, num\_beta)
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* **same\_spin\_doubles** (*bool*) – True to include alpha,alpha and beta,beta double excitations as well as alpha,beta pairings. False includes only alpha,beta
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* **excitation\_type** (*str*) – choose ‘sd’, ‘s’, ‘d’ to compute q-UCCSD, q-UCCS, q-UCCD excitation lists
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* **method\_singles** (*str*) – specify type of single excitations, ‘alpha’, ‘beta’, ‘both’ only alpha or beta spin-orbital single excitations or both (all single excitations)
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* **method\_doubles** (*str*) – choose method for double excitations ‘ucc’ (conventional ucc), ‘succ’ (singlet ucc), ‘succ\_full’ (singlet ucc full), ‘pucc’ (pair ucc)
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**Returns**
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Single excitation list list: Double excitation list
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**Return type**
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list
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**Raises**
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* **ValueError** – invalid setting of number of particles
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* **ValueError** – invalid setting of number of orbitals
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</Function>
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### compute\_excitation\_lists\_singlet
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.compute_excitation_lists_singlet" signature="compute_excitation_lists_singlet(double_exc, num_orbitals)" modifiers="static">
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Outputs the list of lists of grouped excitation. A single list inside is controlled by the same parameter theta.
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**Parameters**
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* **double\_exc** (*list*) – exc.group. \[\[0,1,2,3], \[…]]
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* **num\_orbitals** (*int*) – number of molecular orbitals
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**Returns**
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de\_groups grouped excitations
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**Return type**
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list
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</Function>
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### construct\_circuit
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.construct_circuit" signature="construct_circuit(parameters, q=None)">
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Construct the variational form, given its parameters.
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**Parameters**
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* **parameters** (*Union(numpy.ndarray, list\[*[*Parameter*](qiskit.circuit.Parameter "qiskit.circuit.Parameter")*],* [*ParameterVector*](qiskit.circuit.ParameterVector "qiskit.circuit.ParameterVector")*)*) – circuit parameters
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* **q** ([*QuantumRegister*](qiskit.circuit.QuantumRegister "qiskit.circuit.QuantumRegister")*, optional*) – Quantum Register for the circuit.
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**Returns**
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a quantum circuit with given parameters
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**Return type**
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[QuantumCircuit](qiskit.circuit.QuantumCircuit "qiskit.circuit.QuantumCircuit")
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**Raises**
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**ValueError** – the number of parameters is incorrect.
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</Function>
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### double\_excitations
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<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.double_excitations">
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Getter of double excitation list :returns: double excitation list :rtype: list\[list\[int]]
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</Attribute>
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### excitation\_pool
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<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.excitation_pool">
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Returns the full list of available excitations (called the pool).
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**Return type**
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`List`\[`WeightedPauliOperator`]
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</Attribute>
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### get\_entangler\_map
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.get_entangler_map" signature="get_entangler_map(map_type, num_qubits, offset=0)" modifiers="static">
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returns entangler map
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</Function>
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### group\_excitations
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.group_excitations" signature="group_excitations(list_de, num_orbitals)" modifiers="static">
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Groups the excitations and gives out the remaining ones in the list\_de\_temp list because those excitations are controlled by the same parameter in full singlet UCCSD unlike in usual UCCSD where every excitation has its own parameter.
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**Parameters**
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* **list\_de** (*list*) – list of the double excitations grouped
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* **num\_orbitals** (*int*) – number of spin-orbitals (qubits)
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**Returns**
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list\_same\_ao\_group, list\_de\_temp, the grouped double\_exc (that involve same spatial orbitals)
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**Return type**
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tuple
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</Function>
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### group\_excitations\_if\_same\_ao
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.group_excitations_if_same_ao" signature="group_excitations_if_same_ao(list_de, num_orbitals)" modifiers="static">
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Define that, given list of double excitations list\_de and number of spin-orbitals num\_orbitals, which excitations involve the same spatial orbitals for full singlet UCCSD.
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**Parameters**
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* **list\_de** (*list*) – list of double exc
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* **num\_orbitals** (*int*) – number of spin-orbitals
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**Returns**
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grouped list of excitations
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**Return type**
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list
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</Function>
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### manage\_hopping\_operators
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.manage_hopping_operators" signature="manage_hopping_operators()">
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Triggers the adaptive behavior of this UCCSD instance. This function is used by the Adaptive VQE algorithm. It stores the full list of available hopping operators in a so called “excitation pool” and clears the previous list to be empty. Furthermore, the depth is asserted to be 1 which is required by the Adaptive VQE algorithm.
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</Function>
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### num\_parameters
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<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.num_parameters">
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Number of parameters of the variational form.
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**Returns**
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An integer indicating the number of parameters.
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**Return type**
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int
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</Attribute>
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### num\_qubits
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<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.num_qubits">
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Number of qubits of the variational form.
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**Returns**
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An integer indicating the number of qubits.
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**Return type**
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int
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</Attribute>
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### order\_labels\_for\_hopping\_ops
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.order_labels_for_hopping_ops" signature="order_labels_for_hopping_ops(double_exc, gde)" modifiers="static">
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Orders the hopping operators according to the grouped excitations for the full singlet UCCSD.
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**Parameters**
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* **double\_exc** (*list*) – list of double excitations
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* **gde** (*list of lists*) – list of grouped excitations for full singlet UCCSD
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**Returns**
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ordered\_labels to order hopping ops
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**Return type**
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list
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</Function>
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### parameter\_bounds
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<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.parameter_bounds">
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Parameter bounds.
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**Returns**
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A list of pairs indicating the bounds, as (lower, upper). None indicates an unbounded parameter in the corresponding direction. If None is returned, problem is fully unbounded.
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**Return type**
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list
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</Attribute>
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### pop\_hopping\_operator
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.pop_hopping_operator" signature="pop_hopping_operator()">
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Pops the hopping operator that was added last.
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</Function>
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### preferred\_init\_points
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<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.preferred_init_points">
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Getter of preferred initial points based on the given initial state.
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</Attribute>
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### push\_hopping\_operator
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.push_hopping_operator" signature="push_hopping_operator(excitation)">
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Pushes a new hopping operator.
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**Parameters**
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**excitation** ([*WeightedPauliOperator*](qiskit.aqua.operators.legacy.WeightedPauliOperator "qiskit.aqua.operators.legacy.WeightedPauliOperator")) – the new hopping operator to be added
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</Function>
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### same\_ao\_double\_excitation\_block\_spin
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<Function id="qiskit.chemistry.components.variational_forms.UCCSD.same_ao_double_excitation_block_spin" signature="same_ao_double_excitation_block_spin(de_1, de_2, num_orbitals)" modifiers="static">
|
||
Regroups the excitations that involve same spatial orbitals for example, with labeling.
|
||
|
||
2— —5 1— —4 0-o- -o-3
|
||
|
||
excitations \[0,1,3,5] and \[0,2,3,4] are controlled by the same parameter in the full singlet UCCSD unlike in usual UCCSD where every excitation is controlled by independent parameter.
|
||
|
||
**Parameters**
|
||
|
||
* **de\_1** (*list*) – double exc in block spin \[ from to from to ]
|
||
* **de\_2** (*list*) – double exc in block spin \[ from to from to ]
|
||
* **num\_orbitals** (*int*) – number of molecular orbitals
|
||
|
||
**Returns**
|
||
|
||
says if given excitation involves same spatial orbitals 1 = yes, 0 = no.
|
||
|
||
**Return type**
|
||
|
||
int
|
||
</Function>
|
||
|
||
### setting
|
||
|
||
<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.setting" />
|
||
|
||
### single\_excitations
|
||
|
||
<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.single_excitations">
|
||
Getter of single excitation list :returns: single excitation list :rtype: list\[list\[int]]
|
||
</Attribute>
|
||
|
||
### support\_parameterized\_circuit
|
||
|
||
<Attribute id="qiskit.chemistry.components.variational_forms.UCCSD.support_parameterized_circuit">
|
||
Whether or not the sub-class support parameterized circuit.
|
||
|
||
**Returns**
|
||
|
||
indicate the sub-class support parameterized circuit
|
||
|
||
**Return type**
|
||
|
||
boolean
|
||
</Attribute>
|
||
|
||
### validate\_entangler\_map
|
||
|
||
<Function id="qiskit.chemistry.components.variational_forms.UCCSD.validate_entangler_map" signature="validate_entangler_map(entangler_map, num_qubits)" modifiers="static">
|
||
validate entangler map
|
||
</Function>
|
||
</Class>
|
||
|