qrotor 4.1.2__tar.gz → 4.2.0__tar.gz

{qrotor-4.1.2 → qrotor-4.2.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qrotor
-Version: 4.1.2
+Version: 4.2.0
 Summary: QRotor
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus

{qrotor-4.1.2 → qrotor-4.2.0}/qrotor/_version.py

@@ -11,5 +11,5 @@ https://semver.org/
 ---
 """
 
-__version__ = "v4.1.2"
+__version__ = "v4.2.0"
 

{qrotor-4.1.2 → qrotor-4.2.0}/qrotor/constants.py

@@ -5,8 +5,6 @@ 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).
-
----
 """
 
 
@@ -15,6 +13,24 @@ import periodictable
 import scipy.constants as const
 
 
+# Quick conversion factors
+Ry_to_eV = const.physical_constants['Rydberg constant times hc in eV'][0]
+"""Quick conversion factor from Rydberg to eV energy."""
+Ry_to_meV = Ry_to_eV * 1000
+"""Quick conversion factor from Rydberg to meV energy."""
+eV_to_Ry = 1 / Ry_to_eV
+"""Quick conversion factor from eV to Rydberg."""
+meV_to_Ry = 1 / Ry_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$^{-1}$."""
+amu_to_kg = const.physical_constants['atomic mass constant'][0]
+"""Quick conversion factor from amu to kg."""
+kg_to_amu = 1 / amu_to_kg
+"""Quick conversion factor from kg to amu."""
+
 # Distance between Carbon and Hydrogen atoms (measured from MAPbI3)
 distance_CH = 1.09285   # Angstroms
 """Distance of the C-H bond, in Angstroms."""
@@ -38,16 +54,43 @@ r_NH = distance_NH * np.sin(np.deg2rad(angle_NH)) * 1e-10
 """Rotation radius of the amine group, in meters."""
 
 # Inertia, SI units
-_amu = const.physical_constants['atomic mass constant'][0]
-I_CH3 = 3 * (periodictable.H.mass * _amu * r_CH**2)
+I_CH3 = 3 * (periodictable.H.mass * amu_to_kg * r_CH**2)
 """Inertia of CH3, in kg·m^2."""
-I_CD3 = 3 * (periodictable.D.mass * _amu * r_CH**2)
+I_CD3 = 3 * (periodictable.D.mass * amu_to_kg * r_CH**2)
 """Inertia of CD3, in kg·m^2."""
-I_NH3 = 3 * (periodictable.H.mass * _amu * r_NH**2)
+I_NH3 = 3 * (periodictable.H.mass * amu_to_kg * r_NH**2)
 """Inertia of NH3, in kg·m^2."""
-I_ND3 = 3 * (periodictable.D.mass * _amu * r_NH**2)
+I_ND3 = 3 * (periodictable.D.mass * amu_to_kg * r_NH**2)
 """Inertia of ND3, in kg·m^2."""
 
+I_CH3NH3 = I_CH3 + I_NH3
+"""Inertia of CH3NH3+, in kg·m^2."""
+I_CD3NH3 = I_CD3 + I_NH3
+"""Inertia of CD3NH3+, in kg·m^2."""
+I_CH3ND3 = I_CH3 + I_ND3
+"""Inertia of CH3ND3+, in kg·m^2."""
+I_CD3ND3 = I_CD3 + I_ND3
+"""Inertia of CD3ND3+, in kg·m^2."""
+
+# Inertia, atomic units
+I_CH3_amu = I_CH3 / (amu_to_kg * 1e-20)
+"""Inertia of CH3, in amu·AA^2."""
+I_CD3_amu = I_CD3 / (amu_to_kg * 1e-20)
+"""Inertia of CD3, in amu·AA^2."""
+I_NH3_amu = I_NH3 / (amu_to_kg * 1e-20)
+"""Inertia of NH3, in amu·AA^2."""
+I_ND3_amu = I_ND3 / (amu_to_kg * 1e-20)
+"""Inertia of ND3, in amu·AA^2."""
+
+I_CH3NH3_amu = I_CH3_amu + I_NH3_amu
+"""Inertia of CH3NH3+, in amu·AA^2."""
+I_CD3NH3_amu = I_CD3_amu + I_NH3_amu
+"""Inertia of CD3NH3+, in amu·AA^2."""
+I_CH3ND3_amu = I_CH3_amu + I_ND3_amu
+"""Inertia of CH3ND3+, in amu·AA^2."""
+I_CD3ND3_amu = I_CD3_amu + I_ND3_amu
+"""Inertia of CD3ND3+, in amu·AA^2."""
+
 # Rotational energy
 _hbar = const.physical_constants['reduced Planck constant'][0]
 B_CH3 = ((_hbar**2) / (2 * I_CH3)) * (1000 / const.eV)
@@ -59,6 +102,15 @@ B_NH3 = ((_hbar**2) / (2 * I_NH3)) * (1000 / const.eV)
 B_ND3 = ((_hbar**2) / (2 * I_ND3)) * (1000 / const.eV)
 """Kinetic rotational energy of ND3, in meV·s/kg·m^2."""
 
+B_CH3NH3 = ((_hbar**2) / (2 * I_CH3NH3)) * (1000 / const.eV)
+"""Kinetic rotational energy of CH3NH3+, in meV·s/kg·m^2."""
+B_CD3NH3 = ((_hbar**2) / (2 * I_CD3NH3)) * (1000 / const.eV)
+"""Kinetic rotational energy of CD3NH3+, in meV·s/kg·m^2."""
+B_CH3ND3 = ((_hbar**2) / (2 * I_CH3ND3)) * (1000 / const.eV)
+"""Kinetic rotational energy of CH3ND3+, in meV·s/kg·m^2."""
+B_CD3ND3 = ((_hbar**2) / (2 * I_CD3ND3)) * (1000 / const.eV)
+"""Kinetic rotational energy of CD3ND3+, in meV·s/kg·m^2."""
+
 # Potential constants from titov2023 [C1, C2, C3, C4, C5]
 constants_titov2023 = [
     [2.7860, 0.0130,-1.5284,-0.0037,-1.2791],  # ZIF-8
@@ -73,17 +125,3 @@ for the `qrotor.potential.titov2023` potential.
 In meV units.
 """
 
-# Quick conversion factors
-Ry_to_eV = const.physical_constants['Rydberg constant times hc in eV'][0]
-"""Quick conversion factor from Rydberg to eV energy."""
-Ry_to_meV = Ry_to_eV * 1000
-"""Quick conversion factor from Rydberg to meV energy."""
-eV_to_Ry = 1 / Ry_to_eV
-"""Quick conversion factor from eV to Rydberg."""
-meV_to_Ry = 1 / Ry_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-4.1.2 → qrotor-4.2.0}/qrotor.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qrotor
-Version: 4.1.2
+Version: 4.2.0
 Summary: QRotor
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus