SubMode

The SubMode class is an internal class through which the mode keeps track of the fact that in different electronic states of the molecule, a given vibrational mode has different parameters.

class quantarhei.builders.submodes.SubMode(omega=1.0, shift=0.0, nmax=2)

Instance of a vibrational mode relative to a give electronic state

When a mode is set on a Molecule object, it has to be indepedently set on each electronic state of the molecule. We keep track of individual parameters of the vibrational mode for each electronic state using this class. SubMode itself has no idea about this.

Examples

>>> sm = SubMode()
>>> print(sm.nmax)
2
>>> print(sm.shift)
0.0
>>> print(sm.omega)
1.0

This class is aware of energy units

>>> import quantarhei as qr
>>> with qr.energy_units("1/cm"):
...     sm = SubMode()
>>> print(sm.omega)
0.0001883651567308853

Attributes:

nmax

omega

shift

Methods

copy()	Returns a shallow copy of the self
deepcopy()	Returns a deep copy of the self
load(filename[, test])	Loads an object from a file and returns it
loaddir(dirname)	Returns a directory of objects saved into a directory
save(filename[, comment, test])	Saves the object with all its content into a file
savedir(dirname[, tag, comment, test])	Saves an object into directory containing a file with unique name
scopy()	Creates a copy of the object by saving and loading it

convert_energy_2_current_u
convert_energy_2_internal_u
convert_length_2_current_u
convert_length_2_internal_u
unit_repr
unit_repr_latex