Manipulating individual excitation pathways#
Individual abstract pathways#
Pathway
represents an individual excitation pathway (a double-sided
Feynman diagram) not associated with any specific molecular vibrational
mode. It can be instantiated with a leaf node of
rotsim2d.pathways.KetBra
excitation tree:
In [1]: import rotsim2d.pathways as pw
In [2]: import rotsim2d.dressedleaf as dl
In [3]: import molspecutils.molecule as mol
In [4]: from pprint import pprint
In [5]: kb1 = pw.KetBra(mol.DiatomState(nu=0, j=1), mol.DiatomState(nu=0, j=1))
In [6]: kb1 = pw.multi_excite(kb1, light_names=['omg1', 'omg2', 'omg3'],
...: parts=['ket', 'both', 'both'])
...:
In [7]: kb1 = pw.readout(kb1)
In [8]: pw1 = dl.Pathway(kb1.leaves[0])
In [9]: pw1.pprint()
diagram:
<-|0,1><0,1|
->|1,0><0,1|
<-|0,1><0,1|
->|1,0><0,1|
|0,1><0,1|
Pathway label: PPP
R-class: R5
G-factor label: PRP
G-factors: (0.06415002990995841, -0.1111111111111111, 0.1434438276373117)
Total side: 1
4-fold amplitude: 8.52651414328119e+101j
Experimental label: Ground-state hole-burning
Colors: 1
Coherence during waiting time: False
Pathway label classifies the transitions induced by each light interaction by a
sequence of three letters: P, Q or R. The transition label and the G-factor label are defined in [1]. R-class (R1..R8) is the label used in Hamm and Zanni book [2]. The experimental label is explained in the linked diagram
, which classifies all symmetric top SII pathways that start with P-branch excitation.
A list of all pathways in a given excitation tree can be obtained by using the
class method Pathway.from_kb_tree()
:
In [10]: pws1 = dl.Pathway.from_kb_tree(kb1)
In [11]: pprint(pws1[:2])
[Pathway(leaf=Ketbra(DiatomState(nu=0, j=1), DiatomState(nu=0, j=1))),
Pathway(leaf=Ketbra(DiatomState(nu=0, j=1), DiatomState(nu=0, j=1)))]
With Pathway.from_kb_list()
we can obtain a list pathways from a list of
excitation trees:
In [12]: js = (0, 1, 2, 3)
In [13]: kbs = pw.gen_pathways(js, meths=[pw.only_SII, pw.only_twocolor],
....: rotor='symmetric', kiter_func='range(j+1)')
....:
Such potentially long list of pathways can be classified by 2D peaks they generate and printed out for easier inspection:
In [14]: pws1_by_peaks = dl.split_by_peaks(pws1)
In [15]: dl.print_dl_dict(pws1_by_peaks, fields=['trans_label', 'tw_coherence', 'js'])
('|0,1><1,0|', '|0,1><1,0|')
Pathway(trans_label=PPP, tw_coherence=False, js=(1, 0, 1, 0))
Pathway(trans_label=PP(P), tw_coherence=False, js=(1, 0, 1, 0))
Pathway(trans_label=P2R2R, tw_coherence=True, js=(1, 0, 1, 0))
Pathway(trans_label=P(P)P, tw_coherence=False, js=(1, 0, 1, 0))
Pathway(trans_label=P(P)(P), tw_coherence=False, js=(1, 0, 1, 0))
Pathway(trans_label=P(R)(R), tw_coherence=True, js=(1, 2, 1, 0))
('|0,1><1,0|', '|0,1><1,2|')
Pathway(trans_label=PPR, tw_coherence=False, js=(1, 2, 1, 0))
Pathway(trans_label=PP(R), tw_coherence=False, js=(1, 2, 1, 0))
Pathway(trans_label=P2R2P, tw_coherence=True, js=(1, 2, 1, 0))
Pathway(trans_label=P(R)P, tw_coherence=True, js=(1, 2, 1, 0))
('|0,1><1,0|', '|1,0><2,1|')
Pathway(trans_label=P2R(P), tw_coherence=True, js=(1, 0, 1, 0))
Pathway(trans_label=P(P)2R, tw_coherence=False, js=(1, 0, 1, 0))
Pathway(trans_label=P(P)(2R), tw_coherence=False, js=(1, 0, 1, 0))
Pathway(trans_label=P(R)(2P), tw_coherence=True, js=(1, 2, 1, 0))
('|0,1><1,0|', '|1,2><2,1|')
Pathway(trans_label=P2R(R), tw_coherence=True, js=(1, 2, 1, 0))
Pathway(trans_label=P(R)2R, tw_coherence=True, js=(1, 2, 1, 0))
('|0,1><1,2|', '|0,1><1,0|')
Pathway(trans_label=RRP, tw_coherence=False, js=(1, 0, 1, 2))
Pathway(trans_label=RR(P), tw_coherence=False, js=(1, 0, 1, 2))
Pathway(trans_label=R2P2R, tw_coherence=True, js=(1, 0, 1, 2))
Pathway(trans_label=R(P)R, tw_coherence=True, js=(1, 0, 1, 2))
('|0,1><1,2|', '|0,1><1,2|')
Pathway(trans_label=RRR, tw_coherence=False, js=(1, 2, 1, 2))
Pathway(trans_label=RR(R), tw_coherence=False, js=(1, 2, 1, 2))
Pathway(trans_label=RPP, tw_coherence=True, js=(1, 2, 3, 2))
Pathway(trans_label=R2P2P, tw_coherence=True, js=(1, 2, 1, 2))
Pathway(trans_label=R2R2R, tw_coherence=True, js=(1, 2, 3, 2))
Pathway(trans_label=R(P)(P), tw_coherence=True, js=(1, 0, 1, 2))
Pathway(trans_label=R(R)R, tw_coherence=False, js=(1, 2, 1, 2))
Pathway(trans_label=R(R)(R), tw_coherence=False, js=(1, 2, 1, 2))
('|0,1><1,2|', '|0,3><1,2|')
Pathway(trans_label=RP(R), tw_coherence=True, js=(1, 2, 3, 2))
Pathway(trans_label=R(R)P, tw_coherence=False, js=(1, 2, 3, 2))
Pathway(trans_label=R(R)(P), tw_coherence=False, js=(1, 2, 3, 2))
('|0,1><1,2|', '|1,0><2,1|')
Pathway(trans_label=R2P(P), tw_coherence=True, js=(1, 0, 1, 2))
Pathway(trans_label=R(P)2P, tw_coherence=True, js=(1, 0, 1, 2))
('|0,1><1,2|', '|1,2><2,1|')
Pathway(trans_label=R2P(R), tw_coherence=True, js=(1, 2, 1, 2))
Pathway(trans_label=R(P)(2R), tw_coherence=True, js=(1, 0, 1, 2))
Pathway(trans_label=R(R)2P, tw_coherence=False, js=(1, 2, 1, 2))
Pathway(trans_label=R(R)(2P), tw_coherence=False, js=(1, 2, 1, 2))
('|0,1><1,2|', '|1,2><2,3|')
Pathway(trans_label=R2R(R), tw_coherence=True, js=(1, 2, 3, 2))
Pathway(trans_label=R(R)2R, tw_coherence=False, js=(1, 2, 3, 2))
Pathway(trans_label=R(R)(2R), tw_coherence=False, js=(1, 2, 3, 2))
tw_coherence tells whether the system is in a coherence state or population
state between second and third pulse. fields argument determines what
information is printed for each pathway. Valid field names are defined in
Pathway.fields
.
Pathways associated with vibrational modes#
To associate a pathway with some concrete vibrational mode, we need an instance
of a class implementing the molspecutils.molecule.VibrationalMode
interface. Two such classes are molspecutils.molecule.COAlchemyMode
and molspecutils.molecule.CH3ClAlchemyMode
. Let’s use the latter:
In [16]: from molspecutils.molecule import CH3ClAlchemyMode
In [17]: import rotsim2d.visual as vis
In [18]: ch3cl_mode = CH3ClAlchemyMode()
Using database directory /home/docs/.cache/happier/db
sqlite3 database not found: /home/docs/.cache/happier/db/CH3Cl_nu3_1.sqlite3
HITRAN data not found, fetching with HAPI
HAPI version: 1.1.0.7
To get the most up-to-date version please check http://hitran.org/hapi
ATTENTION: Python versions of partition sums from TIPS-2017 are available at http://hitran.org/suppl/TIPS/
To use them in HAPI ver. 1.1.0.7, use partitionFunction parameter of the absorptionCoefficient_ routine.
It is free to use HAPI. If you use HAPI in your research or software development,
please cite it using the following reference:
R.V. Kochanov, I.E. Gordon, L.S. Rothman, P. Wcislo, C. Hill, J.S. Wilzewski,
HITRAN Application Programming Interface (HAPI): A comprehensive approach
to working with spectroscopic data, J. Quant. Spectrosc. Radiat. Transfer 177, 15-30 (2016)
DOI: 10.1016/j.jqsrt.2016.03.005
Using /home/docs/.cache/happier/db
Data is fetched from http://hitran.org
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END DOWNLOAD
Lines parsed: 110462
PROCESSED
Converting from HITRAN to sqlite3
In [19]: kbs = pw.gen_pathways(range(1, 10), meths=[pw.only_SII, pw.only_twocolor],
....: rotor='symmetric', kiter_func='range(j if j<10 else 10)')
....:
In [20]: dressed_pws = dl.DressedPathway.from_kb_list(kbs, ch3cl_mode, 296.0)
In [21]: peaks = dl.Peak2DList.from_dp_list(dressed_pws, tw=1.0e-12, angles=[0.0]*4)
In [22]: vis.plot2d_scatter(peaks)
Out[22]:
{'ax': <Axes: >,
'axcbar': <Axes: >,
'fig': <Figure size 640x480 with 2 Axes>,
'sc': <matplotlib.collections.PathCollection at 0x7fb307b5df70>}
As before, we can filter the excitation tree with functions from
rotsim2d.pathways
. We can also investigate the polarization dependence
and waiting time dependence by changing angles and tw arguments of
Peak2DList.from_dp_list()
. plot2d_scatter()
is a
convenience functions for plotting a list of 2D peaks.