Add additional units required by the analyzer.

chemle · Dec 11, 2024 · 5841ccb · 5841ccb
1 parent abc1cd7
commit 5841ccb
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/emle/_units.py b/emle/_units.py
@@ -24,9 +24,11 @@
 
 import ase as _ase
 
+_ANGSTROM_TO_BOHR = 1.0 / _ase.units.Bohr
 _NANOMETER_TO_BOHR = 10.0 / _ase.units.Bohr
 _BOHR_TO_ANGSTROM = _ase.units.Bohr
 _EV_TO_HARTREE = 1.0 / _ase.units.Hartree
 _KCAL_MOL_TO_HARTREE = 1.0 / _ase.units.Hartree * _ase.units.kcal / _ase.units.mol
+_HARTREE_TO_KCAL_MOL = _ase.units.Hartree / _ase.units.kcal * _ase.units.mol
 _HARTREE_TO_KJ_MOL = _ase.units.Hartree / _ase.units.kJ * _ase.units.mol
 _NANOMETER_TO_ANGSTROM = 10.0