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improve db generation performance #23

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Merged
johannes-moegerle merged 2 commits into from
Jan 28, 2026
Merged

improve db generation performance #23

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8671e55
improve db generation performance
johannes-moegerle Jan 21, 2026
85a6b8a
improve get_nu
johannes-moegerle Jan 21, 2026
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4 changes: 3 additions & 1 deletion src/rydstate/rydberg_state.py
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Original file line number Diff line number Diff line change
Expand Up @@ -242,7 +242,9 @@ def __repr__(self) -> str:
return f"{self.__class__.__name__}({species.name}, {n=}, {l=}, {j=}, {f=}, {m=})"

def get_nu(self) -> float:
return self.species.calc_nu(self.n, self.l, self.j, s_tot=1 / 2)
if not hasattr(self, "_nu"):
self._nu = self.species.calc_nu(self.n, self.l, self.j, s_tot=1 / 2)
return self._nu


class RydbergStateAlkalineLS(RydbergStateBase):
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7 changes: 6 additions & 1 deletion src/rydstate/species/species_object.py
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Expand Up @@ -269,6 +269,11 @@ def get_ionization_energy(self, unit: str | None = "hartree") -> PintFloat | flo
return ionization_energy.magnitude
return ionization_energy.to(unit, "spectroscopy").magnitude

@cached_property
def ionization_energy_au(self) -> float:
"""Ionization energy in atomic units (Hartree)."""
return self.get_ionization_energy("hartree")

@overload
def get_corrected_rydberg_constant(self, unit: None = None) -> PintFloat: ...

Expand Down Expand Up @@ -373,7 +378,7 @@ def calc_nu(
if n <= nist_n_max and use_nist_data: # try to use NIST data
if (n, l, j_tot, s_tot) in self._nist_energy_levels:
energy_au = self._nist_energy_levels[(n, l, j_tot, s_tot)]
energy_au -= self.get_ionization_energy("hartree")
energy_au -= self.ionization_energy_au # use the cached ionization energy for better performance
return calc_nu_from_energy(self.reduced_mass_au, energy_au)
logger.debug(
"NIST energy levels for (n=%d, l=%d, j_tot=%s, s_tot=%s) not found, using quantum defect theory.",
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