389 lines
22 KiB
Plaintext
389 lines
22 KiB
Plaintext
---
|
||
title: MolecularGroundStateResult
|
||
description: API reference for qiskit.chemistry.core.MolecularGroundStateResult
|
||
in_page_toc_min_heading_level: 1
|
||
python_api_type: class
|
||
python_api_name: qiskit.chemistry.core.MolecularGroundStateResult
|
||
---
|
||
|
||
# qiskit.chemistry.core.MolecularGroundStateResult
|
||
|
||
<Class id="qiskit.chemistry.core.MolecularGroundStateResult" isDedicatedPage={true} github="https://github.com/qiskit-community/qiskit-aqua/tree/stable/0.9/qiskit/chemistry/core/chemistry_operator.py" signature="MolecularGroundStateResult(a_dict=None)" modifiers="class">
|
||
Molecular Ground State Energy Result.
|
||
|
||
Energies are in Hartree and dipole moments in A.U unless otherwise stated.
|
||
|
||
### \_\_init\_\_
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.__init__" signature="__init__(a_dict=None)">
|
||
Initialize self. See help(type(self)) for accurate signature.
|
||
</Function>
|
||
|
||
## Methods
|
||
|
||
| | |
|
||
| ----------------------------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
|
||
| [`__init__`](#qiskit.chemistry.core.MolecularGroundStateResult.__init__ "qiskit.chemistry.core.MolecularGroundStateResult.__init__")(\[a\_dict]) | Initialize self. |
|
||
| [`clear`](#qiskit.chemistry.core.MolecularGroundStateResult.clear "qiskit.chemistry.core.MolecularGroundStateResult.clear")() | **rtype**`None` |
|
||
| [`combine`](#qiskit.chemistry.core.MolecularGroundStateResult.combine "qiskit.chemistry.core.MolecularGroundStateResult.combine")(result) | Any property from the argument that exists in the receiver is updated. |
|
||
| `copy`() | |
|
||
| `fromkeys`(iterable\[, value]) | |
|
||
| [`get`](#qiskit.chemistry.core.MolecularGroundStateResult.get "qiskit.chemistry.core.MolecularGroundStateResult.get")(k\[,d]) | |
|
||
| [`has_dipole`](#qiskit.chemistry.core.MolecularGroundStateResult.has_dipole "qiskit.chemistry.core.MolecularGroundStateResult.has_dipole")() | Returns whether dipole moment is present in result or not |
|
||
| [`has_observables`](#qiskit.chemistry.core.MolecularGroundStateResult.has_observables "qiskit.chemistry.core.MolecularGroundStateResult.has_observables")() | Returns whether result has aux op observables such as spin, num particles |
|
||
| [`items`](#qiskit.chemistry.core.MolecularGroundStateResult.items "qiskit.chemistry.core.MolecularGroundStateResult.items")() | |
|
||
| [`keys`](#qiskit.chemistry.core.MolecularGroundStateResult.keys "qiskit.chemistry.core.MolecularGroundStateResult.keys")() | |
|
||
| [`pop`](#qiskit.chemistry.core.MolecularGroundStateResult.pop "qiskit.chemistry.core.MolecularGroundStateResult.pop")(key\[, default]) | If key is not found, d is returned if given, otherwise KeyError is raised. |
|
||
| [`popitem`](#qiskit.chemistry.core.MolecularGroundStateResult.popitem "qiskit.chemistry.core.MolecularGroundStateResult.popitem")() | as a 2-tuple; but raise KeyError if D is empty. |
|
||
| [`setdefault`](#qiskit.chemistry.core.MolecularGroundStateResult.setdefault "qiskit.chemistry.core.MolecularGroundStateResult.setdefault")(k\[,d]) | |
|
||
| [`update`](#qiskit.chemistry.core.MolecularGroundStateResult.update "qiskit.chemistry.core.MolecularGroundStateResult.update")(\*args, \*\*kwargs) | If E present and has a .keys() method, does: for k in E: D\[k] = E\[k] If E present and lacks .keys() method, does: for (k, v) in E: D\[k] = v In either case, this is followed by: for k, v in F.items(): D\[k] = v |
|
||
| [`values`](#qiskit.chemistry.core.MolecularGroundStateResult.values "qiskit.chemistry.core.MolecularGroundStateResult.values")() | |
|
||
|
||
## Attributes
|
||
|
||
| | |
|
||
| ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | ---------------------------------------------------------------------------------- |
|
||
| [`algorithm_result`](#qiskit.chemistry.core.MolecularGroundStateResult.algorithm_result "qiskit.chemistry.core.MolecularGroundStateResult.algorithm_result") | Returns raw algorithm result |
|
||
| [`computed_dipole_moment`](#qiskit.chemistry.core.MolecularGroundStateResult.computed_dipole_moment "qiskit.chemistry.core.MolecularGroundStateResult.computed_dipole_moment") | Returns computed electronic part of dipole moment |
|
||
| [`computed_electronic_energy`](#qiskit.chemistry.core.MolecularGroundStateResult.computed_electronic_energy "qiskit.chemistry.core.MolecularGroundStateResult.computed_electronic_energy") | Returns computed electronic part of ground state energy |
|
||
| [`dipole_moment`](#qiskit.chemistry.core.MolecularGroundStateResult.dipole_moment "qiskit.chemistry.core.MolecularGroundStateResult.dipole_moment") | Returns dipole moment |
|
||
| [`dipole_moment_in_debye`](#qiskit.chemistry.core.MolecularGroundStateResult.dipole_moment_in_debye "qiskit.chemistry.core.MolecularGroundStateResult.dipole_moment_in_debye") | Returns dipole moment in Debye |
|
||
| [`electronic_dipole_moment`](#qiskit.chemistry.core.MolecularGroundStateResult.electronic_dipole_moment "qiskit.chemistry.core.MolecularGroundStateResult.electronic_dipole_moment") | Returns electronic dipole moment |
|
||
| [`electronic_energy`](#qiskit.chemistry.core.MolecularGroundStateResult.electronic_energy "qiskit.chemistry.core.MolecularGroundStateResult.electronic_energy") | Returns electronic part of ground state energy |
|
||
| [`energy`](#qiskit.chemistry.core.MolecularGroundStateResult.energy "qiskit.chemistry.core.MolecularGroundStateResult.energy") | Returns ground state energy if nuclear\_repulsion\_energy is available from driver |
|
||
| [`formatted`](#qiskit.chemistry.core.MolecularGroundStateResult.formatted "qiskit.chemistry.core.MolecularGroundStateResult.formatted") | Formatted result as a list of strings |
|
||
| [`frozen_extracted_dipole_moment`](#qiskit.chemistry.core.MolecularGroundStateResult.frozen_extracted_dipole_moment "qiskit.chemistry.core.MolecularGroundStateResult.frozen_extracted_dipole_moment") | Returns frozen extracted part of dipole moment |
|
||
| [`frozen_extracted_energy`](#qiskit.chemistry.core.MolecularGroundStateResult.frozen_extracted_energy "qiskit.chemistry.core.MolecularGroundStateResult.frozen_extracted_energy") | Returns frozen extracted part of ground state energy |
|
||
| [`hartree_fock_energy`](#qiskit.chemistry.core.MolecularGroundStateResult.hartree_fock_energy "qiskit.chemistry.core.MolecularGroundStateResult.hartree_fock_energy") | Returns Hartree-Fock energy |
|
||
| [`magnetization`](#qiskit.chemistry.core.MolecularGroundStateResult.magnetization "qiskit.chemistry.core.MolecularGroundStateResult.magnetization") | Returns measured magnetization |
|
||
| [`nuclear_dipole_moment`](#qiskit.chemistry.core.MolecularGroundStateResult.nuclear_dipole_moment "qiskit.chemistry.core.MolecularGroundStateResult.nuclear_dipole_moment") | Returns nuclear dipole moment X,Y,Z components in A.U when available from driver |
|
||
| [`nuclear_repulsion_energy`](#qiskit.chemistry.core.MolecularGroundStateResult.nuclear_repulsion_energy "qiskit.chemistry.core.MolecularGroundStateResult.nuclear_repulsion_energy") | Returns nuclear repulsion energy when available from driver |
|
||
| [`num_particles`](#qiskit.chemistry.core.MolecularGroundStateResult.num_particles "qiskit.chemistry.core.MolecularGroundStateResult.num_particles") | Returns measured number of particles |
|
||
| [`ph_extracted_dipole_moment`](#qiskit.chemistry.core.MolecularGroundStateResult.ph_extracted_dipole_moment "qiskit.chemistry.core.MolecularGroundStateResult.ph_extracted_dipole_moment") | Returns particle hole extracted part of dipole moment |
|
||
| [`ph_extracted_energy`](#qiskit.chemistry.core.MolecularGroundStateResult.ph_extracted_energy "qiskit.chemistry.core.MolecularGroundStateResult.ph_extracted_energy") | Returns particle hole extracted part of ground state energy |
|
||
| [`reverse_dipole_sign`](#qiskit.chemistry.core.MolecularGroundStateResult.reverse_dipole_sign "qiskit.chemistry.core.MolecularGroundStateResult.reverse_dipole_sign") | Returns if electronic dipole moment sign should be reversed when adding to nuclear |
|
||
| [`spin`](#qiskit.chemistry.core.MolecularGroundStateResult.spin "qiskit.chemistry.core.MolecularGroundStateResult.spin") | Returns computed spin |
|
||
| [`total_angular_momentum`](#qiskit.chemistry.core.MolecularGroundStateResult.total_angular_momentum "qiskit.chemistry.core.MolecularGroundStateResult.total_angular_momentum") | Returns total angular momentum (S^2) |
|
||
| [`total_dipole_moment`](#qiskit.chemistry.core.MolecularGroundStateResult.total_dipole_moment "qiskit.chemistry.core.MolecularGroundStateResult.total_dipole_moment") | Returns total dipole of moment |
|
||
| [`total_dipole_moment_in_debye`](#qiskit.chemistry.core.MolecularGroundStateResult.total_dipole_moment_in_debye "qiskit.chemistry.core.MolecularGroundStateResult.total_dipole_moment_in_debye") | Returns total dipole of moment in Debye |
|
||
|
||
### algorithm\_result
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.algorithm_result">
|
||
Returns raw algorithm result
|
||
|
||
**Return type**
|
||
|
||
`AlgorithmResult`
|
||
</Attribute>
|
||
|
||
### clear
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.clear" signature="clear()">
|
||
**Return type**
|
||
|
||
`None`
|
||
</Function>
|
||
|
||
### combine
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.combine" signature="combine(result)">
|
||
Any property from the argument that exists in the receiver is updated. :type result: `AlgorithmResult` :param result: Argument result with properties to be set.
|
||
|
||
**Raises**
|
||
|
||
**TypeError** – Argument is None
|
||
|
||
**Return type**
|
||
|
||
`None`
|
||
</Function>
|
||
|
||
### computed\_dipole\_moment
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.computed_dipole_moment">
|
||
Returns computed electronic part of dipole moment
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`Tuple`\[`Optional`\[`float`], `Optional`\[`float`], `Optional`\[`float`]]]
|
||
</Attribute>
|
||
|
||
### computed\_electronic\_energy
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.computed_electronic_energy">
|
||
Returns computed electronic part of ground state energy
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
</Attribute>
|
||
|
||
### dipole\_moment
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.dipole_moment">
|
||
Returns dipole moment
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`Tuple`\[`Optional`\[`float`], `Optional`\[`float`], `Optional`\[`float`]]]
|
||
</Attribute>
|
||
|
||
### dipole\_moment\_in\_debye
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.dipole_moment_in_debye">
|
||
Returns dipole moment in Debye
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`Tuple`\[`Optional`\[`float`], `Optional`\[`float`], `Optional`\[`float`]]]
|
||
</Attribute>
|
||
|
||
### electronic\_dipole\_moment
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.electronic_dipole_moment">
|
||
Returns electronic dipole moment
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`Tuple`\[`Optional`\[`float`], `Optional`\[`float`], `Optional`\[`float`]]]
|
||
</Attribute>
|
||
|
||
### electronic\_energy
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.electronic_energy">
|
||
Returns electronic part of ground state energy
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
</Attribute>
|
||
|
||
### energy
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.energy">
|
||
Returns ground state energy if nuclear\_repulsion\_energy is available from driver
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### formatted
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.formatted">
|
||
Formatted result as a list of strings
|
||
|
||
**Return type**
|
||
|
||
`List`\[`str`]
|
||
</Attribute>
|
||
|
||
### frozen\_extracted\_dipole\_moment
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.frozen_extracted_dipole_moment">
|
||
Returns frozen extracted part of dipole moment
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`Tuple`\[`Optional`\[`float`], `Optional`\[`float`], `Optional`\[`float`]]]
|
||
</Attribute>
|
||
|
||
### frozen\_extracted\_energy
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.frozen_extracted_energy">
|
||
Returns frozen extracted part of ground state energy
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
</Attribute>
|
||
|
||
### get
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.get" signature="get(k[, d]) → D[k] if k in D, else d. d defaults to None." />
|
||
|
||
### hartree\_fock\_energy
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.hartree_fock_energy">
|
||
Returns Hartree-Fock energy
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
</Attribute>
|
||
|
||
### has\_dipole
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.has_dipole" signature="has_dipole()">
|
||
Returns whether dipole moment is present in result or not
|
||
|
||
**Return type**
|
||
|
||
`bool`
|
||
</Function>
|
||
|
||
### has\_observables
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.has_observables" signature="has_observables()">
|
||
Returns whether result has aux op observables such as spin, num particles
|
||
</Function>
|
||
|
||
### items
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.items" signature="items() → a set-like object providing a view on D’s items" />
|
||
|
||
### keys
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.keys" signature="keys() → a set-like object providing a view on D’s keys" />
|
||
|
||
### magnetization
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.magnetization">
|
||
Returns measured magnetization
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### nuclear\_dipole\_moment
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.nuclear_dipole_moment">
|
||
Returns nuclear dipole moment X,Y,Z components in A.U when available from driver
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`Tuple`\[`Optional`\[`float`], `Optional`\[`float`], `Optional`\[`float`]]]
|
||
</Attribute>
|
||
|
||
### nuclear\_repulsion\_energy
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.nuclear_repulsion_energy">
|
||
Returns nuclear repulsion energy when available from driver
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### num\_particles
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.num_particles">
|
||
Returns measured number of particles
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### ph\_extracted\_dipole\_moment
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.ph_extracted_dipole_moment">
|
||
Returns particle hole extracted part of dipole moment
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`Tuple`\[`Optional`\[`float`], `Optional`\[`float`], `Optional`\[`float`]]]
|
||
</Attribute>
|
||
|
||
### ph\_extracted\_energy
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.ph_extracted_energy">
|
||
Returns particle hole extracted part of ground state energy
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
</Attribute>
|
||
|
||
### pop
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.pop" signature="pop(key, default=None)">
|
||
If key is not found, d is returned if given, otherwise KeyError is raised.
|
||
|
||
**Return type**
|
||
|
||
`object`
|
||
</Function>
|
||
|
||
### popitem
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.popitem" signature="popitem()">
|
||
as a 2-tuple; but raise KeyError if D is empty.
|
||
|
||
**Return type**
|
||
|
||
`Tuple`\[`object`, `object`]
|
||
</Function>
|
||
|
||
### reverse\_dipole\_sign
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.reverse_dipole_sign">
|
||
Returns if electronic dipole moment sign should be reversed when adding to nuclear
|
||
|
||
**Return type**
|
||
|
||
`bool`
|
||
</Attribute>
|
||
|
||
### setdefault
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.setdefault" signature="setdefault(k[, d]) → D.get(k,d), also set D[k]=d if k not in D" />
|
||
|
||
### spin
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.spin">
|
||
Returns computed spin
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### total\_angular\_momentum
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.total_angular_momentum">
|
||
Returns total angular momentum (S^2)
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### total\_dipole\_moment
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.total_dipole_moment">
|
||
Returns total dipole of moment
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### total\_dipole\_moment\_in\_debye
|
||
|
||
<Attribute id="qiskit.chemistry.core.MolecularGroundStateResult.total_dipole_moment_in_debye">
|
||
Returns total dipole of moment in Debye
|
||
|
||
**Return type**
|
||
|
||
`Optional`\[`float`]
|
||
</Attribute>
|
||
|
||
### update
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.update" signature="update(*args, **kwargs)">
|
||
If E present and has a .keys() method, does: for k in E: D\[k] = E\[k] If E present and lacks .keys() method, does: for (k, v) in E: D\[k] = v In either case, this is followed by: for k, v in F.items(): D\[k] = v
|
||
|
||
**Return type**
|
||
|
||
`None`
|
||
</Function>
|
||
|
||
### values
|
||
|
||
<Function id="qiskit.chemistry.core.MolecularGroundStateResult.values" signature="values() → an object providing a view on D’s values" />
|
||
</Class>
|
||
|