qrotor 4.1.0__tar.gz → 4.1.1__tar.gz
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- {qrotor-4.1.0 → qrotor-4.1.1}/PKG-INFO +1 -1
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/_version.py +2 -1
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/constants.py +9 -5
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor.egg-info/PKG-INFO +1 -1
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor.egg-info/SOURCES.txt +0 -1
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor.egg-info/top_level.txt +0 -1
- qrotor-4.1.0/tests/__init__.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/LICENSE +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/README.md +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/__init__.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/plot.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/potential.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/rotate.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/solve.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/system.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor/systems.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor.egg-info/dependency_links.txt +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/qrotor.egg-info/requires.txt +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/setup.cfg +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/setup.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/tests/test_constants.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/tests/test_potential.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/tests/test_rotate.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/tests/test_solve.py +0 -0
- {qrotor-4.1.0 → qrotor-4.1.1}/tests/test_system.py +0 -0
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"""
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# Description
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Common constants and default inertia values used in
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Common constants and default inertia values used in QRotor.
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Bond lengths and angles were obtained from MAPbI3, see
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[K. Drużbicki *et al*., Crystal Growth & Design 24, 391–404 (2024)](https://doi.org/10.1021/acs.cgd.3c01112).
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@@ -75,11 +75,15 @@ In meV units.
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# Quick conversion factors
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Ry_to_eV = const.physical_constants['Rydberg constant times hc in eV'][0]
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"""Quick conversion factor from
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"""Quick conversion factor from Rydberg to eV energy."""
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Ry_to_meV = Ry_to_eV * 1000
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"""Quick conversion factor from
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"""Quick conversion factor from Rydberg to meV energy."""
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eV_to_Ry = 1 / Ry_to_eV
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"""Quick conversion factor from
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"""Quick conversion factor from eV to Rydberg."""
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meV_to_Ry = 1 / Ry_to_meV
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"""Quick conversion factor from
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"""Quick conversion factor from meV to Rydberg."""
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cm1_to_meV = (const.h * const.c * 100 / const.e) * 1000
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"""Quick conversion factor from cm$^{-1}$ to meV."""
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meV_to_cm1 = 1/cm1_to_meV
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"""Quick conversion factor from meV to cm$^{-1}$."""
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qrotor-4.1.0/tests/__init__.py
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