VibronicStructureBase
class VibronicStructureBase(molecule)
Bases: abc.ABC
Class to hold a molecular vibronic structure providing access to vibrational modes and energy levels.
Methods
get_maximum_trusted_level
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
get_num_modes
abstract VibronicStructureBase.get_num_modes()
Returns the number of vibrational modes for the molecule.
Return type
float
Returns
the number of vibrational modes
update_molecule
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
vibrational_energy_level
abstract VibronicStructureBase.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