Potential sign error in molecule Hamiltonian

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Qinshu Lyu

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Apr 23, 2025, 11:53:57 AMApr 23
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Hello,

There might be a potential sign error for the magnetic matrix of the molecular Hamiltonian.

In XFmolecules.py,  the Zeeman terms in line 177 - 202 are defined according to Brown and Carrington
Screenshot 2025-04-23 at 16.44.45.png

This convention already includes the minus sign in the Zeeman shift, according to Brown and Carringon (8.179)
Screenshot 2025-04-23 at 16.46.17.png
However, in the rest part of the pylcp, when including the magnetic shift, a minus sign is added, for example in obe.py:
Screenshot 2025-04-23 at 16.47.41.png

This causes a sign flip for the Zeeman shift. 

To demonstrate, if using the example code to build CaF hamiltonian:
Screenshot 2025-04-23 at 16.49.58.png
all the g factors have an opposite sign comparing to literature:
Screenshot 2025-04-23 at 16.51.18.png
Here is the singleF state as reference:
Screenshot 2025-04-23 at 16.52.11.png

Thank you,
Qinshu
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