qrotor 4.0.2__tar.gz → 4.1.1__tar.gz

{qrotor-4.0.2 → qrotor-4.1.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qrotor
-Version: 4.0.2
+Version: 4.1.1
 Summary: QRotor
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus

{qrotor-4.0.2 → qrotor-4.1.1}/qrotor/_version.py

@@ -8,7 +8,8 @@ Package version is defined here. Follows semantic versioning, as in:
 More about semantic versioning:
 https://semver.org/
 
+---
 """
 
-__version__ = 'v4.0.2'
+__version__ = "v4.1.1"
 

{qrotor-4.0.2 → qrotor-4.1.1}/qrotor/constants.py

@@ -1,7 +1,7 @@
 """
 # Description
 
-Common constants and default inertia values used in the QRotor subpackage.
+Common constants and default inertia values used in QRotor.
 
 Bond lengths and angles were obtained from MAPbI3, see
 [K. Drużbicki *et al*., Crystal Growth & Design 24, 391–404 (2024)](https://doi.org/10.1021/acs.cgd.3c01112).
@@ -75,11 +75,15 @@ In meV units.
 
 # Quick conversion factors
 Ry_to_eV = const.physical_constants['Rydberg constant times hc in eV'][0]
-"""Quick conversion factor from eV to Rydberg energy."""
+"""Quick conversion factor from Rydberg to eV energy."""
 Ry_to_meV = Ry_to_eV * 1000
-"""Quick conversion factor from meV to Rydberg energy."""
+"""Quick conversion factor from Rydberg to meV energy."""
 eV_to_Ry = 1 / Ry_to_eV
-"""Quick conversion factor from Rydberg to eV."""
+"""Quick conversion factor from eV to Rydberg."""
 meV_to_Ry = 1 / Ry_to_meV
-"""Quick conversion factor from Rydberg to meV."""
+"""Quick conversion factor from meV to Rydberg."""
+cm1_to_meV = (const.h * const.c * 100 / const.e) * 1000
+"""Quick conversion factor from cm$^{-1}$ to meV."""
+meV_to_cm1 = 1/cm1_to_meV
+"""Quick conversion factor from meV to cm$^{-1}$."""
 

{qrotor-4.0.2 → qrotor-4.1.1}/qrotor/solve.py

@@ -100,7 +100,7 @@ def schrodinger(system:System) -> System:
     system.version = __version__
     system.runtime = time.time() - time_start
     system.eigenvalues = eigenvalues
-    system.energy_barrier = max(V) - min(eigenvalues)
+    system.E_activation = max(V) - min(eigenvalues)
     # Solve excitations and tunnel splittings, assuming triplet degeneracy
     system = excitations(system)
     # Do we really need to save eigenvectors?

{qrotor-4.0.2 → qrotor-4.1.1}/qrotor/system.py

@@ -103,6 +103,8 @@ class System:
         """List of `eigenvalues` grouped by energy levels, found below `potential_max`."""
         self.deg: float = None
         """Estimated degeneracy of the `E_levels` found below `potential_max`."""
+        self.E_activation: float = None
+        """Activation energy or energy barrier, from the ground torsional state to the top of the potential barrier, `max(V) - min(eigenvalues)`"""
         self.excitations: list = []
         """Torsional excitations, as the difference between each energy level with respect to the ground state.
 
@@ -115,8 +117,6 @@ class System:
         the mean of the eigenvalues from A and the mean of the eigenvalues from E,
         see [R. M. Dimeo, American Journal of Physics 71, 885–893 (2003)](https://doi.org/10.1119/1.1538575).
         """
-        self.energy_barrier: float = None
-        """Activation energy or energy barrier, from the ground torsional state to the top of the potential barrier, `max(V) - min(eigenvalues)`"""
         self.runtime: float = None
         """Time taken to solve the eigenvalues."""
 
@@ -269,7 +269,7 @@ class System:
             'deg': self.deg,
             'excitations': self.excitations,
             'splittings': self.splittings,
-            'energy_barrier': self.energy_barrier,
+            'E_activation': self.E_activation,
             'runtime': self.runtime,
         }
 

{qrotor-4.0.2 → qrotor-4.1.1}/qrotor.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qrotor
-Version: 4.0.2
+Version: 4.1.1
 Summary: QRotor
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus

{qrotor-4.0.2 → qrotor-4.1.1}/qrotor.egg-info/SOURCES.txt

@@ -15,7 +15,6 @@ qrotor.egg-info/SOURCES.txt
 qrotor.egg-info/dependency_links.txt
 qrotor.egg-info/requires.txt
 qrotor.egg-info/top_level.txt
-tests/__init__.py
 tests/test_constants.py
 tests/test_potential.py
 tests/test_rotate.py

{qrotor-4.0.2 → qrotor-4.1.1}/qrotor.egg-info/top_level.txt

@@ -1,2 +1 @@
 qrotor
-tests