qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase¶

class VibronicStructureBase(molecule)[Quellcode]¶

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

__init__(molecule)[Quellcode]¶: 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)[Quellcode]¶

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).

Parameter: n (int) – vibronic mode
Rückgabetyp: float
Rückgabe: maximum_trusted_level setted

abstract get_num_modes()[Quellcode]¶

Returns the number of vibrational modes for the molecule.

Rückgabetyp: float
Rückgabe: the number of vibrational modes

update_molecule(molecule)[Quellcode]¶

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

Parameter: molecule (Molecule) – chemistry molecule
Rückgabetyp: Molecule
Rückgabe: molecule used

abstract vibrational_energy_level(n)[Quellcode]¶

Returns the n-th vibrational energy level for a given mode.

Parameter: n (int) – number of vibrational mode
Rückgabetyp: float
Rückgabe: n-th vibrational energy level for a given mode