qrotor 4.0.0a1__py3-none-any.whl

qrotor/__init__.py

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+"""
+.. include:: ../_README_temp.md
+"""
+
+
+from ._version import __version__ as version
+from .system import System
+from .constants import *
+from . import systems
+from . import rotate
+from . import potential
+from . import solve
+from . import plot
+

qrotor/_version.py

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+"""
+# Description
+
+Package version is defined here. Follows semantic versioning, as in:
+
+`vMAJOR.MINOR.PATCH.`
+
+More about semantic versioning:
+https://semver.org/
+
+"""
+
+__version__ = 'v4.0.0a1'
+

qrotor/constants.py

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+"""
+# Description
+
+Common constants and default inertia values used in the QRotor subpackage.
+
+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).
+
+---
+"""
+
+
+import numpy as np
+import aton.phys as phys
+
+
+# Distance between Carbon and Hydrogen atoms (measured from MAPbI3)
+distance_CH = 1.09285   # Angstroms
+"""Distance of the C-H bond, in Angstroms."""
+distance_NH = 1.040263  # Angstroms
+"""Distance of the N-H bond, in Angstroms."""
+
+# Angles between atoms:  C-C-H  or  N-C-H  etc (from MAPbI3)
+angle_CH_external = 108.7223
+"""External angle of the X-C-H bond, in degrees."""
+angle_NH_external = 111.29016
+"""External angle of the X-N-H bond, in degrees."""
+angle_CH = 180 - angle_CH_external
+"""Internal angle of the X-C-H bond, in degrees."""
+angle_NH = 180 - angle_NH_external
+"""Internal angle of the X-N-H bond, in degrees."""
+
+# Rotation radius (calculated from distance and angle)
+r_CH = distance_CH * np.sin(np.deg2rad(angle_CH)) * phys.AA_to_m
+"""Rotation radius of the methyl group, in meters."""
+r_NH = distance_NH * np.sin(np.deg2rad(angle_NH)) * phys.AA_to_m
+"""Rotation radius of the amine group, in meters."""
+
+# Inertia, SI units
+I_CH3 = 3 * (phys.atoms['H'].mass * phys.amu_to_kg * r_CH**2)
+"""Inertia of CH3, in kg·m^2."""
+I_CD3 = 3 * (phys.atoms['H'].isotope[2].mass * phys.amu_to_kg * r_CH**2)
+"""Inertia of CD3, in kg·m^2."""
+I_NH3 = 3 * (phys.atoms['H'].mass * phys.amu_to_kg * r_NH**2)
+"""Inertia of NH3, in kg·m^2."""
+I_ND3 = 3 * (phys.atoms['H'].isotope[2].mass * phys.amu_to_kg * r_NH**2)
+"""Inertia of ND3, in kg·m^2."""
+
+# Rotational energy.
+B_CH3 = ((phys.hbar**2) / (2 * I_CH3)) * phys.J_to_meV
+"""Rotational energy of CH3, in meV·s/kg·m^2."""
+B_CD3 = ((phys.hbar**2) / (2 * I_CD3)) * phys.J_to_meV
+"""Rotational energy of CD3, in meV·s/kg·m^2."""
+B_NH3 = ((phys.hbar**2) / (2 * I_NH3)) * phys.J_to_meV
+"""Rotational energy of NH3, in meV·s/kg·m^2."""
+B_ND3 = ((phys.hbar**2) / (2 * I_ND3)) * phys.J_to_meV
+"""Rotational energy of ND3, 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
+    [2.6507, 0.0158,-1.4111,-0.0007,-1.2547],  # ZIF-8 + Ar-1
+    [2.1852, 0.0164,-1.0017, 0.0003,-1.2061],  # ZIF-8 + Ar-{1,2}
+    [5.9109, 0.0258,-7.0152,-0.0168, 1.0213],  # ZIF-8 + Ar-{1,2,3}
+    [1.4526, 0.0134,-0.3196, 0.0005,-1.1461],  # ZIF-8 + Ar-{1,2,4}
+    ]
+"""Potential constants from
+[K. Titov et al., Phys. Rev. Mater. 7, 073402 (2023)](https://link.aps.org/doi/10.1103/PhysRevMaterials.7.073402)
+for the `qrotor.potential.titov2023` potential.
+In meV units.
+"""
+

qrotor/plot.py

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+"""
+# Description
+
+This module provides straightforward functions to plot QRotor data.
+
+
+# Index
+
+| | |
+| --- | --- |
+| `potential()`        | Potential values as a function of the angle |
+| `energies()`         | Calculated eigenvalues |
+| `reduced_energies()` | Reduced energies E/B as a function of the reduced potential V/B |
+| `wavefunction()`     | Selected wavefunctions or squared wavefunctions of a system |
+| `splittings()`       | Tunnel splitting energies of a list of systems |
+| `convergence()`      | Energy convergence |
+
+---
+"""
+
+
+from .system import System
+from . import systems
+import matplotlib.pyplot as plt
+import numpy as np
+from copy import deepcopy
+import aton.alias as alias
+import aton.phys as phys
+
+
+def potential(
+        data,
+        title:str=None,
+        marker='',
+        linestyle='-',
+        cm:bool=False,
+        ) -> None:
+    """Plot the potential values of `data` (System object, or list of systems).
+
+    Title can be customized with `title`.
+    If empty, system[0].comment will be used as title if no more comments are present.
+
+    `marker` and `linestyle` can be a Matplotlib string or list of strings.
+    Optionally, the Viridis colormap can be used with `cm = True`.
+    """
+    system = systems.as_list(data)
+    title_str = title if title else (system[0].comment if (system[0].comment and (len(system) == 1 or not system[-1].comment)) else 'Rotational potential energy')
+    # Marker as a list
+    if isinstance(marker, list):
+        if len(marker) < len(system):
+            marker.extend([''] * (len(system) - len(marker)))
+    else:
+        marker = [marker] * len(system)
+    # Linestyle as a list
+    if isinstance(linestyle, list):
+        if len(linestyle) < len(system):
+            linestyle.extend(['-'] * (len(system) - len(linestyle)))
+    else:
+        linestyle = [linestyle] * len(system)
+
+    plt.figure()
+    plt.title(title_str)
+    plt.xlabel('Angle / rad')
+    plt.ylabel('Potential energy / meV')
+    plt.xticks([-2*np.pi, -3*np.pi/2, -np.pi, -np.pi/2, 0, np.pi/2, np.pi, 3*np.pi/2, 2*np.pi], [r'$-2\pi$', r'$-\frac{3\pi}{2}$', r'$-\pi$', r'$-\frac{\pi}{2}$', '0', r'$\frac{\pi}{2}$', r'$\pi$', r'$\frac{3\pi}{2}$', r'$2\pi$'])
+
+    if cm:  # Plot using a colormap
+        colors = plt.cm.viridis(np.linspace(0, 1, len(system)+1))  # +1 to avoid the lighter tones
+        for i, s in enumerate(system):
+            plt.plot(s.grid, s.potential_values, marker=marker[i], linestyle=linestyle[i], label=s.comment, color=colors[i])
+    else:  # Regular plot
+        for i, s in enumerate(system):
+            plt.plot(s.grid, s.potential_values, marker=marker[i], linestyle=linestyle[i], label=s.comment)
+
+    if all(s.comment for s in system) and len(system) != 1:
+        plt.legend(fontsize='small')
+
+    plt.show()
+
+
+def energies(
+        data,
+        title:str=None,
+        ) -> None:
+    """Plot the eigenvalues of `data` (System or a list of System objects)."""
+    if isinstance(data, System):
+        var = [data]
+    else:  # Should be a list
+        systems.as_list(data)
+        var = data
+
+    V_colors = ['C0', 'C1', 'C2', 'C3', 'C4']
+    E_colors = ['lightblue', 'sandybrown', 'lightgrey', 'lightcoral', 'plum']
+    E_linestyles = ['--', ':', '-.']
+    edgecolors = E_colors
+
+    V_linestyle = '-'
+    title = title if title else (var[0].comment if var[0].comment else 'Energy eigenvalues')
+    ylabel_text = f'Energy / meV'
+    xlabel_text = 'Angle / radians'
+
+    plt.figure(figsize=(10, 6))
+    plt.xlabel(xlabel_text)
+    plt.ylabel(ylabel_text)
+    plt.title(title)
+    plt.xticks([-2*np.pi, -3*np.pi/2, -np.pi, -np.pi/2, 0, np.pi/2, np.pi, 3*np.pi/2, 2*np.pi], [r'$-2\pi$', r'$-\frac{3\pi}{2}$', r'$-\pi$', r'$-\frac{\pi}{2}$', '0', r'$\frac{\pi}{2}$', r'$\pi$', r'$\frac{3\pi}{2}$', r'$2\pi$'])
+
+    unique_potentials = []
+    unique_groups = []
+    for i, system in enumerate(var):
+        V_color = V_colors[i % len(V_colors)]
+        E_color = E_colors[i % len(E_colors)]
+        E_linestyle = E_linestyles[i % len(E_linestyles)]
+        edgecolor = edgecolors[i % len(edgecolors)]
+
+        # Plot potential energy if it is unique
+        if not any(np.array_equal(system.potential_values, value) for value in unique_potentials):
+            unique_potentials.append(system.potential_values)
+            plt.plot(system.grid, system.potential_values, color=V_color, linestyle=V_linestyle)
+
+        # Plot eigenvalues
+        if any(system.eigenvalues):
+            text_offset = 3 * len(unique_groups)
+            if system.group not in unique_groups:
+                unique_groups.append(system.group)
+            for j, energy in enumerate(system.eigenvalues):
+                plt.axhline(y=energy, color=E_color, linestyle=E_linestyle)
+                # Textbox positions are a bit weird when plotting more than 2 systems, but whatever...
+                plt.text(j%3*1.0 + text_offset, energy, f'$E_{{{j}}}$ = {round(energy,4):.04f}', va='top', bbox=dict(edgecolor=edgecolor, boxstyle='round,pad=0.2', facecolor='white', alpha=0.8))
+            if len(systems.get_groups(var)) > 1:
+                plt.plot([], [], color=E_color, label=f'{system.group} Energies')  # Add to legend
+
+    if len(systems.get_groups(var)) > 1:
+        plt.subplots_adjust(right=0.85)
+        plt.legend(bbox_to_anchor=(1.1, 0.5), loc='center', fontsize='small')
+
+    plt.show()
+
+
+def reduced_energies(
+        data:list,
+        title:str=None,
+        values:list=[],
+        legend:list=[],
+        ) -> None:
+    """Plots the reduced energy of the system E/B vs the reduced potential energy V/B.
+
+    Takes a `data` list of System objects as input.
+    An optional `title` can be specified.
+
+    Optional maximum reduced potential `values` are plotted
+    as vertical lines (floats or ints) or regions
+    (lists inside the values list, from min to max).
+    A `legend` of the same len as `values` can be included.
+    These values are assumed to be divided by B by the user.
+    """
+    if values and (isinstance(values, float) or isinstance(values, int) or isinstance(values, np.float64)):
+        values = [values]
+    if values and len(values) <= len(legend):
+        plot_legend = True
+    else:
+        plot_legend = False
+        legend = [''] * len(values)
+    systems.as_list(data)
+    title = title if title else (data[0].comment if data[0].comment else 'Reduced energies')
+    number_of_levels = data[0].searched_E
+    x = []
+    for system in data:
+        potential_max_B = system.potential_max / system.B
+        x.append(potential_max_B)
+    colors = plt.cm.viridis(np.linspace(0, 1, number_of_levels+1))  # +1 to avoid the lighter tones
+    for i in range(number_of_levels):
+        y = []
+        for system in data:
+            eigenvalues_B_i = system.eigenvalues[i] / system.B
+            y.append(eigenvalues_B_i)
+        plt.plot(x, y, marker='', linestyle='-', color=colors[i])
+    # Add vertical lines in the specified values
+    line_colors = plt.cm.tab10(np.linspace(0, 1, len(values)))
+    for i, value in enumerate(values):
+        if isinstance(value, list):
+            min_value = min(value)
+            max_value = max(value)
+            plt.axvspan(min_value, max_value, color=line_colors[i], alpha=0.2, linestyle='', label=legend[i])
+        else:
+            plt.axvline(x=value, color=line_colors[i], linestyle='--', label=legend[i], alpha=0.5)
+    plt.xlabel('V$_{B}$ / B')
+    plt.ylabel('E / B')
+    plt.title(title)
+    if plot_legend:
+        plt.legend()
+    plt.show()
+
+
+def wavefunction(
+        system:System,
+        title:str=None,
+        square:bool=True,
+        levels=[0, 1, 2],
+        overlap=False,
+        yticks:bool=False,
+        ) -> None:
+    """Plot the wavefunction of a `system` for the specified `levels`.
+
+    Wavefunctions are squared by default, showing the probabilities;
+    To show the actual wavefunctions, set `square = False`.
+
+    `levels` can be a list of indexes, or the number of levels to plot.
+
+    Specific wavefunctions can be overlapped with `overlap` as a list with the target indexes.
+    The `overlap` value can also be the max number of wavefunctions to add.
+    All found wavefunctions can be added together with `overlap = True`;
+    but note that this overlap is limited by the number of System.searched_E,
+    that must be specified before solving the system.
+    Setting `overlap` will ignore the `levels` argument.
+
+    Set `yticks = True` to plot the wavefunction yticks.
+    """
+    data = deepcopy(system)
+    eigenvectors = data.eigenvectors
+    title = title if title else (data.comment if data.comment else 'System wavefunction')
+    fig, ax1 = plt.subplots()
+    plt.title(title)
+    ax1.set_xlabel('Angle / radians')
+    ax1.set_ylabel('Potential / meV')
+    ax1.set_xticks([-2*np.pi, -3*np.pi/2, -np.pi, -np.pi/2, 0, np.pi/2, np.pi, 3*np.pi/2, 2*np.pi], [r'$-2\pi$', r'$-\frac{3\pi}{2}$', r'$-\pi$', r'$-\frac{\pi}{2}$', '0', r'$\frac{\pi}{2}$', r'$\pi$', r'$\frac{3\pi}{2}$', r'$2\pi$'])
+    ax1.plot(data.grid, data.potential_values, color='blue', linestyle='-')
+    ax2 = ax1.twinx()
+    if not yticks:
+        ax2.set_yticks([])
+    ax2.set_ylabel('Squared wavefunction' if square else 'Wavefunction')
+    # Set levels list
+    if isinstance(levels, int) or isinstance(levels, float):
+        levels = [x for x in range(int(levels))]
+    if not isinstance(levels, list):
+        raise ValueError('levels must be an int or a list of ints')
+    # Set overlap if requested
+    if overlap == True and isinstance(overlap, bool):
+        eigenvectors = [np.sum(eigenvectors, axis=0)]
+        levels = [0]
+        show_legend = False
+    elif overlap is not False and (isinstance(overlap, int) or isinstance(overlap, float)):
+        max_int = int(overlap)
+        eigenvectors = [np.sum(eigenvectors[:max_int], axis=0)]
+        levels = [0]
+        show_legend = False
+    elif isinstance(overlap, list):
+        eigenvectors = [np.sum([eigenvectors[i] for i in overlap], axis=0)]
+        levels = [0]
+        show_legend = False
+    else:
+        show_legend = True
+    # Square values if so
+    if square:
+        eigenvectors = [vec**2 for vec in eigenvectors]
+    # Plot the wavefunction
+    for i in levels:
+        ax2.plot(data.grid, eigenvectors[i], linestyle='--', label=f'{i}')
+    if show_legend:
+        fig.legend(loc='upper right', bbox_to_anchor=(0.9, 0.88), fontsize='small', title='Index')
+    plt.show()
+
+
+def splittings(
+        data:list,
+        title:str=None,
+        units:str='ueV'
+        ) -> None:
+    """Plot the tunnel splitting energies of a `data` list of systems.
+
+    The different `System.comment` are shown in the horizontal axis.
+    An optional `title` can be specified.
+    Default units shown are $\\mu$eV (`'ueV'`).
+    Available units are: `'ueV'`, `'meV'`, `'Ry'`.
+    """
+    title = title if title != None else 'Tunnel splitting energies'
+    calcs = deepcopy(data)
+    calcs = systems.as_list(calcs)
+
+    fig, ax = plt.subplots()
+    ax.set_ylabel("Energy / meV")
+
+    y = [c.splittings[0] for c in calcs]
+    x = [c.comment for c in calcs]
+    # What units do we want?
+    if units.lower() in alias.units['ueV']:
+        y = [j * phys.meV_to_ueV for j in y]
+        ax.set_ylabel("Energy / $\\mu$eV")
+    elif units.lower() in alias.units['Ry']:
+        y = [j * phys.meV_to_Ry for j in y]
+        ax.set_ylabel("Energy / Ry")
+    #else:  # It's okay let's use meV
+
+    ax.bar(range(len(y)), y)
+    for i, comment in enumerate(x):
+        ax.text(x=i, y=0, s=comment+' ', rotation=45, verticalalignment='top', horizontalalignment='right')
+    ax.set_xlabel("")
+    ax.set_title(title)
+    ax.set_xticks([])
+    fig.tight_layout()
+    plt.show()
+
+
+def convergence(data:list) -> None:
+    """Plot the energy convergence of a `data` list of Systems as a function of the gridsize."""
+    systems.as_list(data)
+    gridsizes = [system.gridsize for system in data]
+    runtimes = [system.runtime for system in data]
+    deviations = []  # List of lists, containing all eigenvalue deviations for every system
+    searched_E = data[0].searched_E
+    for system in data:
+        deviation_list = []
+        for i, eigenvalue in enumerate(system.eigenvalues):
+            ideal_E = systems.get_ideal_E(i)
+            deviation = abs(ideal_E - eigenvalue)
+            deviation_list.append(deviation)
+        deviation_list = deviation_list[1:]  # Remove ground state
+        deviations.append(deviation_list)
+    # Plotting
+    fig, ax1 = plt.subplots()
+    ax1.set_xlabel('Grid size')
+    ax1.set_ylabel('Error / meV')
+    ax1.set_xscale('log')
+    ax1.set_yscale('log')
+    ax2 = ax1.twinx()
+    ax2.set_ylabel('Runtime / s')
+    ax2.set_yscale('log')
+    ax2.plot(gridsizes, runtimes, color='tab:grey', label='Runtime', linestyle='--')
+    colors = plt.cm.viridis(np.linspace(0, 1, searched_E))  # Should be searched_E-1 but we want to avoid lighter colors
+    for i in range(searched_E-1):
+        if i % 2 == 0:  # Ignore even numbers, since those levels are degenerated.
+            continue
+        ax1.plot(gridsizes, [dev[i] for dev in deviations], label=f'$E_{{{int((i+1)/2)}}}$', color=colors[i])
+    fig.legend(loc='upper right', bbox_to_anchor=(0.9, 0.88), fontsize='small')
+    plt.title(data[0].comment if data[0].comment else 'Energy convergence vs grid size')
+    plt.show()
+