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Make operator definitions consistent #190

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apapapostolou wants to merge 3 commits into adc-connect:master from apapapostolou:redefine_operators

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apapapostolou commented Feb 6, 2025 •

edited

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The implemented operator integrals are not really what their names suggest:

In the case of the electric and magnetic dipole operators, they do not include the negative charge of the electrons. This negative charge is only taken into account afterwards, which leads to inconsistencies, as it is included in the state dipole moments but not in the transition dipole moments.
The "nabla" operator is actually the linear momentum operator.

Changes:

The negative charge of the electrons is already included in the definitions of the operator integrals.
Since the linear momentum operator is usually not needed, but rather the electric dipole operator in the velocity gauge, a negative charge is also included here.

TODO:

rename nabla to electric_dipole_velocity
regenerate reference data to stay consistent

apapapostolou added 3 commits

February 6, 2025 17:24


          make operator definitions consistent

ff02164


          fix flake

3fd5c35


          fix flake 2

ee135d4

apapapostolou assigned apapapostolou and jonasleitner and unassigned apapapostolou

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