qiskit.chemistry.algorithms.pes_samplers.VibronicStructureBase

class VibronicStructureBase(molecule)

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

__init__(molecule)

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)

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).

パラメータ

n (int) – vibronic mode

戻り値の型

float

戻り値

maximum_trusted_level setted

abstract get_num_modes()

Returns the number of vibrational modes for the molecule.

戻り値の型

float

戻り値

the number of vibrational modes

update_molecule(molecule)

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

パラメータ

molecule (Molecule) – chemistry molecule

戻り値の型

Molecule

戻り値

molecule used

abstract vibrational_energy_level(n)

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

パラメータ

n (int) – number of vibrational mode

戻り値の型

float

戻り値

n-th vibrational energy level for a given mode