qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase¶

class VibronicStructureBase(molecule)[source]¶

Class to hold a molecular vibronic structure providing access to vibrational modes and energy levels.

__init__(molecule)[source]¶: Initialize self. See help(type(self)) for accurate signature.

Methods

`__init__`(molecule)	Initialize self.
`get_maximum_trusted_level`([n])	Returns the maximum energy level for which the particular implementation still provides a good approximation of reality.
`get_num_modes`()	Returns the number of vibrational modes for the molecule.
`update_molecule`(molecule)	Wipe state if molecule changes, and check validity of molecule for potential.
`vibrational_energy_level`(n)	Returns the n-th vibrational energy level for a given mode.

get_maximum_trusted_level(n=0)[source]¶

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

abstract get_num_modes()[source]¶

Returns the number of vibrational modes for the molecule.

Return type: float
Returns: the number of vibrational modes

update_molecule(molecule)[source]¶

Wipe state if molecule changes, and check validity of molecule for potential.

Parameters: molecule (Molecule) – chemistry molecule
Return type: Molecule
Returns: molecule used

abstract vibrational_energy_level(n)[source]¶

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