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__
__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
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
get_num_modes
abstract get_num_modes()
Returns the number of vibrational modes for the molecule.
Return type
float
Returns
the number of vibrational modes
update_molecule
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
vibrational_energy_level
abstract vibrational_energy_level(n)
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