put constants into unit

Author: johannes-moegerle

src/ryd_numerov/elements/base_element.py

@@ -9,7 +9,7 @@
 
 import numpy as np
 
-from ryd_numerov.units import ureg
+from ryd_numerov.units import rydberg_constant, ureg
 
 if TYPE_CHECKING:
     from ryd_numerov.model.model import PotentialType
@@ -313,8 +313,7 @@ def reduced_mass_factor(self) -> float:
 
         """
         return (  # type: ignore [no-any-return]  # pint typing .to(unit)
-            self.get_corrected_rydberg_constant("hartree")
-            / ureg.Quantity(1, "rydberg_constant").to("hartree", "spectroscopy").magnitude
+            self.get_corrected_rydberg_constant("hartree") / rydberg_constant.to("hartree").m
         )
 
     @overload

src/ryd_numerov/elements/hydrogen.py

@@ -1,9 +1,7 @@
 from typing import ClassVar
 
 from ryd_numerov.elements.base_element import BaseElement
-from ryd_numerov.units import ureg
-
-RydbergConstant = ureg.Quantity(1, "rydberg_constant").to("eV", "spectroscopy")
+from ryd_numerov.units import rydberg_constant
 
 
 class Hydrogen(BaseElement):
@@ -29,7 +27,7 @@ class HydrogenTextBook(BaseElement):
     number_valence_electrons = 1
     ground_state_shell = (1, 0)
 
-    _ionization_energy = (RydbergConstant.magnitude, 0, str(RydbergConstant.units))
+    _ionization_energy = (rydberg_constant.m, 0, str(rydberg_constant.u))
 
     potential_type_default = "coulomb"
 

src/ryd_numerov/elements/strontium.py

@@ -2,10 +2,7 @@
 from typing import ClassVar, Optional
 
 from ryd_numerov.elements.base_element import BaseElement
-from ryd_numerov.units import ureg
-
-RydbergConstant = ureg.Quantity(1, "rydberg_constant").to("cm^-1", "spectroscopy").magnitude
-electron_mass = ureg.Quantity(1, "electron_mass").to("u").magnitude
+from ryd_numerov.units import electron_mass, rydberg_constant
 
 
 class _StrontiumAbstract(BaseElement):
@@ -41,7 +38,11 @@ class Strontium88(_StrontiumAbstract):
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/strontiumtable1.htm
     _isotope_mass = 87.905619  # u
-    _corrected_rydberg_constant = (RydbergConstant / (1 + electron_mass / _isotope_mass), None, "1/cm")
+    _corrected_rydberg_constant = (
+        rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass),
+        None,
+        str(rydberg_constant.u),
+    )
 
     # -- [1] Phys. Rev. A 108, 022815 (2023)
     # -- [2] http://dx.doi.org/10.17169/refubium-34581
@@ -72,5 +73,9 @@ class Strontium87(_StrontiumAbstract):
     species = "Sr87"
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/strontiumtable1.htm
-    _isotope_mass = 86.908884  # u
-    _corrected_rydberg_constant = (RydbergConstant / (1 + electron_mass / _isotope_mass), None, "1/cm")
+    _isotope_mass_u = 86.908884  # u
+    _corrected_rydberg_constant = (
+        rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass_u),
+        None,
+        str(rydberg_constant.u),
+    )

src/ryd_numerov/elements/ytterbium.py

@@ -2,10 +2,7 @@
 from typing import ClassVar
 
 from ryd_numerov.elements.base_element import BaseElement
-from ryd_numerov.units import ureg
-
-RydbergConstant = ureg.Quantity(1, "rydberg_constant").to("cm^-1", "spectroscopy").magnitude
-electron_mass = ureg.Quantity(1, "electron_mass").to("u").magnitude
+from ryd_numerov.units import electron_mass, rydberg_constant
 
 
 class _YtterbiumAbstract(BaseElement):
@@ -31,20 +28,32 @@ class Ytterbium171(_YtterbiumAbstract):
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/ytterbiumtable1.htm
     _isotope_mass = 170.936323  # u
-    _corrected_rydberg_constant = (RydbergConstant / (1 + electron_mass / _isotope_mass), None, "1/cm")
+    _corrected_rydberg_constant = (
+        rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass),
+        None,
+        str(rydberg_constant.u),
+    )
 
 
 class Ytterbium173(_YtterbiumAbstract):
     species = "Yb173"
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/ytterbiumtable1.htm
     _isotope_mass = 172.938208  # u
-    _corrected_rydberg_constant = (RydbergConstant / (1 + electron_mass / _isotope_mass), None, "1/cm")
+    _corrected_rydberg_constant = (
+        rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass),
+        None,
+        str(rydberg_constant.u),
+    )
 
 
 class Ytterbium174(_YtterbiumAbstract):
     species = "Yb174"
 
     # https://physics.nist.gov/PhysRefData/Handbook/Tables/ytterbiumtable1.htm
     _isotope_mass = 173.938859  # u
-    _corrected_rydberg_constant = (RydbergConstant / (1 + electron_mass / _isotope_mass), None, "1/cm")
+    _corrected_rydberg_constant = (
+        rydberg_constant.m / (1 + electron_mass.to("u").m / _isotope_mass),
+        None,
+        str(rydberg_constant.u),
+    )

src/ryd_numerov/units.py

@@ -76,3 +76,7 @@
     "MAGNETIC_FIELD": "Gaussian",
     "ENERGY": "spectroscopy",
 }
+
+
+rydberg_constant = ureg.Quantity(1, "rydberg_constant").to("hartree", "spectroscopy")
+electron_mass = ureg.Quantity(1, "electron_mass").to("u")

tests/test_units.py

@@ -1,12 +1,10 @@
 import numpy as np
 
-from ryd_numerov.units import ureg
+from ryd_numerov.units import rydberg_constant, ureg
 
 
 def test_constants() -> None:
-    assert np.isclose(
-        ureg.Quantity(1, "rydberg_constant").to("1/cm").magnitude, 109737.31568157, rtol=1e-10, atol=1e-10
-    )
+    assert np.isclose(rydberg_constant.to("1/cm", "spectroscopy").magnitude, 109737.31568157, rtol=1e-10, atol=1e-10)
     assert np.isclose(
         ureg.Quantity(1, "fine_structure_constant").to_base_units().magnitude,
         0.0072973525643394025,