95 lines
2.9 KiB
Plaintext
95 lines
2.9 KiB
Plaintext
---
|
||
title: VibronicStructureBase (v0.31)
|
||
description: API reference for qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase in qiskit v0.31
|
||
in_page_toc_min_heading_level: 1
|
||
python_api_type: class
|
||
python_api_name: qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase
|
||
---
|
||
|
||
# VibronicStructureBase
|
||
|
||
<Class id="qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase" isDedicatedPage={true} github="https://github.com/qiskit-community/qiskit-aqua/tree/stable/0.9/qiskit/chemistry/algorithms/pes_samplers/potentials/potential_base.py" signature="VibronicStructureBase(molecule)" modifiers="class">
|
||
Bases: `abc.ABC`
|
||
|
||
Class to hold a molecular vibronic structure providing access to vibrational modes and energy levels.
|
||
|
||
## Methods
|
||
|
||
<span id="qiskit-chemistry-algorithms-pes-samplers-vibronicstructurebase-get-maximum-trusted-level" />
|
||
|
||
### get\_maximum\_trusted\_level
|
||
|
||
<Function id="qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase.get_maximum_trusted_level" signature="VibronicStructureBase.get_maximum_trusted_level(n=0)">
|
||
Returns the maximum energy level for which the particular implementation still provides a good approximation of reality. Default value of 100. Redefined where needed (see e.g. Morse).
|
||
|
||
**Parameters**
|
||
|
||
**n** (`int`) – vibronic mode
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
|
||
**Returns**
|
||
|
||
maximum\_trusted\_level setted
|
||
</Function>
|
||
|
||
<span id="qiskit-chemistry-algorithms-pes-samplers-vibronicstructurebase-get-num-modes" />
|
||
|
||
### get\_num\_modes
|
||
|
||
<Function id="qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase.get_num_modes" signature="VibronicStructureBase.get_num_modes()" modifiers="abstract">
|
||
Returns the number of vibrational modes for the molecule.
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
|
||
**Returns**
|
||
|
||
the number of vibrational modes
|
||
</Function>
|
||
|
||
<span id="qiskit-chemistry-algorithms-pes-samplers-vibronicstructurebase-update-molecule" />
|
||
|
||
### update\_molecule
|
||
|
||
<Function id="qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase.update_molecule" signature="VibronicStructureBase.update_molecule(molecule)">
|
||
Wipe state if molecule changes, and check validity of molecule for potential.
|
||
|
||
**Parameters**
|
||
|
||
**molecule** (`Molecule`) – chemistry molecule
|
||
|
||
**Return type**
|
||
|
||
`Molecule`
|
||
|
||
**Returns**
|
||
|
||
molecule used
|
||
</Function>
|
||
|
||
<span id="qiskit-chemistry-algorithms-pes-samplers-vibronicstructurebase-vibrational-energy-level" />
|
||
|
||
### vibrational\_energy\_level
|
||
|
||
<Function id="qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase.vibrational_energy_level" signature="VibronicStructureBase.vibrational_energy_level(n)" modifiers="abstract">
|
||
Returns the n-th vibrational energy level for a given mode.
|
||
|
||
**Parameters**
|
||
|
||
**n** (`int`) – number of vibrational mode
|
||
|
||
**Return type**
|
||
|
||
`float`
|
||
|
||
**Returns**
|
||
|
||
n-th vibrational energy level for a given mode
|
||
</Function>
|
||
</Class>
|
||
|