gen_roots#

gen_roots(jiter, rotor='linear', kiter_func=None)[source]#

Return a list of KetBra in ground vibrational state.

Parameters:

  • jiter (Iterable) – An iterable of J values.

  • rotor (str) – Either ‘linear’ for DiatomState or ‘symmetric’ for SymTopState molecular states.

  • kiter_func (str | None) – Python expression evaluating to an iterable over K states. The expression is evaluated in an environment with j bound to current J value.

Return type:

List[KetBra]

Examples

Create KetBras for linear rotor and J up to 5:

>>> import rotsim2d.pathways as pw
>>> pw.gen_roots(range(5+1))
[Ketbra(DiatomState(nu=0, j=0), DiatomState(nu=0, j=0)), Ketbra(DiatomState(nu=0, j=1), DiatomState(nu=0, j=1)), Ketbra(DiatomState(nu=0, j=2), DiatomState(nu=0, j=2)), Ketbra(DiatomState(nu=0, j=3), DiatomState(nu=0, j=3)), Ketbra(DiatomState(nu=0, j=4), DiatomState(nu=0, j=4)), Ketbra(DiatomState(nu=0, j=5), DiatomState(nu=0, j=5))]

Create KetBras for symmetric top, J up to 2 and K up to J:

>>> pw.gen_roots(range(2+1), rotor='symmetric', kiter_func='range(j+1)')
[Ketbra(SymTopState(nu=0, j=0, k=0), SymTopState(nu=0, j=0, k=0)), Ketbra(SymTopState(nu=0, j=1, k=0), SymTopState(nu=0, j=1, k=0)), Ketbra(SymTopState(nu=0, j=1, k=1), SymTopState(nu=0, j=1, k=1)), Ketbra(SymTopState(nu=0, j=2, k=0), SymTopState(nu=0, j=2, k=0)), Ketbra(SymTopState(nu=0, j=2, k=1), SymTopState(nu=0, j=2, k=1)), Ketbra(SymTopState(nu=0, j=2, k=2), SymTopState(nu=0, j=2, k=2))]