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Calculates 3D and 2D alignment traces of symmetric top molecules exposed to ultra short laser pulses.
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thatschatt/alignment_calculator
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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.
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Calculates 3D and 2D alignment traces of symmetric top molecules exposed to ultra short laser pulses.
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- Python 71.0%
- Fortran 15.3%
- C 10.6%
- Makefile 2.1%
- Other 1.0%