GitHub - Femtolab-aarhus/alignment_calculator: Calculates 3D and 2D alignment traces of symmetric top molecules exposed to ultra short laser pulses.

Femtolab-aarhus / alignment_calculator Public

Notifications You must be signed in to change notification settings
Fork 1
Star 2

Calculates 3D and 2D alignment traces of symmetric top molecules exposed to ultra short laser pulses.

Notifications

Name		Name	Last commit message	Last commit date
Latest commit History 85 Commits
conf		conf
ext		ext
pulses		pulses
wigner		wigner
.gitignore		.gitignore
GUI.py		GUI.py
GUI.ui		GUI.ui
GUInote		GUInote
INSTALL		INSTALL
J_for_different_power_and_pulsedur.py		J_for_different_power_and_pulsedur.py
LICENSE		LICENSE
Makefile		Makefile
Makefile_windows		Makefile_windows
README		README
U2d.c		U2d.c
U2dcalc.py		U2dcalc.py
_about.py		_about.py
_gui.py		_gui.py
_precalculate.py		_precalculate.py
aboutForm.ui		aboutForm.ui
boltzmann.py		boltzmann.py
catalogue_generator.py		catalogue_generator.py
compile_on_windows.sh		compile_on_windows.sh
config.py		config.py
cos2_calc.py		cos2_calc.py
cos2_thermal.py		cos2_thermal.py
dispatcher.py		dispatcher.py
env.sh		env.sh
fit_temperature.py		fit_temperature.py
icon.png		icon.png
interaction.py		interaction.py
kill_library_multithreading.py		kill_library_multithreading.py
libU2d.dll		libU2d.dll
libU2d.dylib		libU2d.dylib
libgsl-0.dll		libgsl-0.dll
libgsl-19.dll		libgsl-19.dll
libgsl.19.dylib		libgsl.19.dylib
libgslcblas-0.dll		libgslcblas-0.dll
libgslcblas.0.dylib		libgslcblas.0.dylib
libpropagation.dll		libpropagation.dll
libpropagation.dylib		libpropagation.dylib
libquadmath.0.dylib		libquadmath.0.dylib
logo.xcf		logo.xcf
plot_cos2_thermal.py		plot_cos2_thermal.py
precalculateForm.ui		precalculateForm.ui
precalculate_matrix_elements.py		precalculate_matrix_elements.py
propagation.c		propagation.c
propagation.py		propagation.py
smalllogo.png		smalllogo.png
test_propagation.c		test_propagation.c
trace_backend.py		trace_backend.py
utils.py		utils.py

Repository files navigation

This alignment calculator has several entry points:

cos2_thermal.py
===============
Program for calculating alignment traces of a Boltzmann ensemble of symmetric tops in gas phase.

cos2_calc.py
============
Program for calculating alignment traces of a single |JKM> state of a symmetric top.

Note: Check the molecular data in conf/molecules.conf before blindly using them.
Always have a good source of information you can cite.

GUI.py
======
Graphical front-end for both cos2_thermal.py and cos2_calc.py.
Requires PyQt5.

precalculate_matrix_elements.py
===============================
Script for calculating <J'KM| cos^2 theta_2d |JKM> matrix elements in advance.
If you run this script, the matrix elements will not have to be calculated
every time you calculate a 2d alignment trace.

This saves some time e.g. if you calculate several similar alignment traces
or you write something like an optimisation script up against this program.


Tips and tricks
===============
Source the env.sh script before running simulations.
It can significantly speed things up.
The alignment calculator tries to export these symbols by itself,
but that strategy is not always perfect, as the exported symbols
must in some cases be present on program startup.