qrotor.plot.convergence()

aton/_version.py

@@ -10,5 +10,5 @@
 
 """
 
-__version__ = 'v0.0.12'
+__version__ = 'v0.0.13'
 

aton/qrotor/plot.py

@@ -11,7 +11,7 @@
 | `reduced_energies()` | Reduced energies E/B as a function of the reduced potential V/B |
 | `potential()`        | Potential values as a function of the angle |
 | `energies()`         | Calculated eigenvalues |
-| `convergence_DEV()`  | NOT IMPLEMENTED |
+| `convergence()`      | Energy convergence |
 | `eigenvectors_DEV()` | NOT IMPLEMENTED |
 
 ---
@@ -110,121 +110,41 @@ def energies(data) -> None:
     plt.show()
 
 
-##  TODO: Implement the following functions
-
-
-def convergence_DEV(data:list):
-    '''Plots the energy convergence of the system. NOT YET IMPLEMENTED'''
-    fig, ax1 = plt.subplots(figsize=(10, 6))
-
-    E_color = 'C0'
-    runtime_color = 'C3'
-    yaxes_color = E_color
-
-    converged_color_line = 'lightgrey'
-
-    units = data.variables[0].units
-    E_units = 'meV'
-    if 'meV' in units or 'mev' in units:
-        E_units = 'meV'
-    elif 'eV' in units or 'ev' in units:
-        E_units = 'eV'
-
-    title = data.comment
-    ylabel_text = f'Energy / {E_units}'
-    xlabel_text = 'Grid Size'
-    runtime_text = 'Runtime / s'
-
-    legend_title = data.legend_title
-    legend_title_position = data.legend_title_position
-    check_E_threshold = data.check_E_threshold
-    check_E_diff = data.check_E_diff
-    check_E_level = data.check_E_level
-    ideal_E = data.ideal_E
-    if check_E_level is None:
-        data.check_E_level = len(data.solutions[0].eigenvalues) - 1
-        check_E_level = data.check_E_level
-        ideal_E = data.get_ideal_E()
-
-
-    textbox = dict(boxstyle='round', facecolor='white', edgecolor='lightgrey', alpha=0.5)
-    textstr = ''
-
-    textstr_position_x = 0.88
-    textstr_position_y = 0.15
-    textstr_alignment_h = 'right'
-    textstr_alignment_v = 'bottom'
-
-    if legend_title_position and isinstance(legend_title_position, list):
-        textstr_position_x = data.legend_title_position[0]
-        textstr_position_y = data.legend_title_position[1]
-        textstr_alignment_h = data.legend_title_position[2]
-        textstr_alignment_v = data.legend_title_position[3]
-
-    energies = data.energies()
-    energies_transposed = np.transpose(energies)
-    plotted_energies = energies_transposed[check_E_level]
-    gridsizes = data.gridsizes()
-    runtimes = data.runtimes()
-
-    if check_E_diff:
-        plotted_energies = np.abs(plotted_energies - ideal_E)
-        ylabel_text = 'Energy offset / |meV|'
-        textstr_position_x = 0.5
-        textstr_position_y = 0.85
-        textstr_alignment_v = 'top'
-        textstr_alignment_h = 'center'
-
-    if not any(runtimes):
-        yaxes_color = 'black'
-
-    ax1.plot(gridsizes, plotted_energies, marker='o', linestyle='-', color=E_color)
-    ax1.set_xlabel(xlabel_text)
-    ax1.set_ylabel(ylabel_text, color=yaxes_color)
-    ax1.tick_params(axis='y', labelcolor=yaxes_color)
-
-    if ideal_E is not None:
-        if check_E_diff:
-            ax1.axhline(y=0, color='grey', linestyle='--')
-        else:
-            ax1.axhline(y=ideal_E, color='grey', linestyle='--')
-            textstr += f'Ideal  E={ideal_E:.4f}\n'
-
-    if check_E_threshold and (ideal_E is not None):
-        if check_E_diff:
-            abs_energies = energy
-        else:
-            abs_energies = np.abs(plotted_energies - ideal_E)
-        for i, energy in enumerate(abs_energies):
-            if energy < check_E_threshold:
-                #ax1.plot(gridsizes[i], plotted_energies[i], marker=converged_marker, color=E_converged_color)
-                ax1.axvline(x=gridsizes[i], color=converged_color_line, linestyle='--')
-                textstr += f'Convergence threshold:  {check_E_threshold}\n'
-                lower_limit, _ = ax1.get_ylim()
-                ax1.text(gridsizes[i], lower_limit, str(gridsizes[i]), fontsize=10, verticalalignment='bottom', horizontalalignment='center')
-                break
-
-    if any(runtimes):
-        ax2 = ax1.twinx()  # instantiate a second y-axis that shares the same x-axis
-        ax2.set_ylabel(runtime_text, color=runtime_color)  # we already handled the x-label with ax1
-        ax2.plot(gridsizes, runtimes, marker='o', linestyle='-', color=runtime_color)
-        ax2.tick_params(axis='y', labelcolor=runtime_color)
-        for i, energy in enumerate(plotted_energies):
-            textstr += f'N={gridsizes[i]}   E={round(energy,4):.04f}   t={round(runtimes[i],2):.02f}'
-            if i < len(plotted_energies) - 1:
-                textstr += '\n'
-
-    else:
-        for i, energy in enumerate(plotted_energies):
-            textstr += f'N={gridsizes[i]}   E={round(energy,4):.04f}\n'
+def convergence(data:list) -> None:
+    """Plot the energy convergence of a list of Systems as a function of the gridsize."""
+    systems.check(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
+    E_levels = data[0].E_levels
+    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:red', label='Runtime', linestyle='--')
+    for i in range(E_levels-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'$E_{int((i+1)/2)}$')
+    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 gridsize')
+    plt.show()
 
-    if legend_title is not False:
-        if isinstance(legend_title, str):
-            textstr = legend_title + '\n' + textstr
-        fig.text(textstr_position_x, textstr_position_y, textstr, fontsize=10, verticalalignment=textstr_alignment_v, horizontalalignment=textstr_alignment_h, bbox=textbox)
 
-    plt.title(title)
-    plt.show()
+##  TODO: Implement the following functions
 
 
 def eigenvectors_DEV(data:System, levels=None, squared=False, scaling_factor=1):

aton/qrotor/system.py

@@ -170,19 +170,11 @@ def set_group(self, group:str=None, B:float=None):
         self.group = group  # No match was found
         return self
 
-    def get_ideal_E(self, E_level):
-        """Calculates the ideal energy for a specified `E_level` for a convergence test.
-
-        To use with `potential_name = 'zero'`.
+    def solve(self):
+        """Solves the quantum system.
+        
+        Same as `aton.qrotor.solve.energies(System)`.
         """
-        real_E_level = None
-        if self.potential_name != 'zero':
-            print("WARNING:  System.get_ideal_E() only valid for potential_name = 'zero'")
-            return
-        if E_level % 2 == 0:
-            real_E_level = E_level / 2
-        else:
-            real_E_level = (E_level + 1) / 2
-        ideal_E = int(real_E_level ** 2)
-        return ideal_E
+        from .solve import energies
+        return energies(self)
 

aton/qrotor/systems.py

@@ -1,7 +1,7 @@
 """
 # Description
 
-This module contains functions to handle multiple `aton.qrotor.system` calculations.
+This module contains utility functions to handle multiple `aton.qrotor.system` calculations.
 
 
 # Index
@@ -15,6 +15,7 @@
 | `get_groups()`       | Get the chemical groups in use |
 | `sort_by_gridsize()` | Sort systems by gridsize |
 | `reduce_size()`      | Discard data that takes too much space |
+| `get_ideal_E()`      | Calculate the ideal energy for a specified level |
 
 ---
 """
@@ -103,3 +104,17 @@ def reduce_size(systems:list) -> list:
         dataset.grid = None
     return systems
 
+
+def get_ideal_E(E_level:int) -> int:
+    """Calculates the ideal energy for a specified `E_level`.
+
+    To be used in convergence tests with `potential_name = 'zero'`.
+    """
+    real_E_level = None
+    if E_level % 2 == 0:
+        real_E_level = E_level / 2
+    else:
+        real_E_level = (E_level + 1) / 2
+    ideal_E = int(real_E_level ** 2)
+    return ideal_E
+

docs/aton.html

@@ -98,7 +98,7 @@ <h2>Submodules</h2>
             </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
         <a class="attribution" title="pdoc: Python API documentation generator" href="https://pdoc.dev" target="_blank">
             built with <span class="visually-hidden">pdoc</span><img

docs/aton/_version.html

@@ -76,7 +76,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
         <a class="attribution" title="pdoc: Python API documentation generator" href="https://pdoc.dev" target="_blank">
             built with <span class="visually-hidden">pdoc</span><img
@@ -116,7 +116,7 @@ <h1 class="modulename">
 </span><span id="L-10"><a href="#L-10"><span class="linenos">10</span></a>
 </span><span id="L-11"><a href="#L-11"><span class="linenos">11</span></a><span class="sd">&quot;&quot;&quot;</span>
 </span><span id="L-12"><a href="#L-12"><span class="linenos">12</span></a>
-</span><span id="L-13"><a href="#L-13"><span class="linenos">13</span></a><span class="n">__version__</span> <span class="o">=</span> <span class="s1">&#39;v0.0.12&#39;</span>
+</span><span id="L-13"><a href="#L-13"><span class="linenos">13</span></a><span class="n">__version__</span> <span class="o">=</span> <span class="s1">&#39;v0.0.13&#39;</span>
 </span></pre></div>
 
 

docs/aton/interface.html

@@ -86,7 +86,7 @@ <h2>Submodules</h2>
             </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
         <a class="attribution" title="pdoc: Python API documentation generator" href="https://pdoc.dev" target="_blank">
             built with <span class="visually-hidden">pdoc</span><img

docs/aton/interface/castep.html

@@ -80,7 +80,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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             built with <span class="visually-hidden">pdoc</span><img

docs/aton/interface/phonopy.html

@@ -81,7 +81,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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docs/aton/interface/qe.html

@@ -119,7 +119,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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docs/aton/interface/slurm.html

@@ -92,7 +92,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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             built with <span class="visually-hidden">pdoc</span><img

docs/aton/phys.html

@@ -85,7 +85,7 @@ <h2>Submodules</h2>
             </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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docs/aton/phys/atoms.html

@@ -129,7 +129,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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             built with <span class="visually-hidden">pdoc</span><img

docs/aton/phys/functions.html

@@ -87,7 +87,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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docs/aton/phys/units.html

@@ -601,7 +601,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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docs/aton/qrotor.html

@@ -83,7 +83,7 @@ <h2>Submodules</h2>
             </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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docs/aton/qrotor/constants.html

@@ -127,7 +127,7 @@ <h2>API Documentation</h2>
     </ul>
 
 
-            <footer>ATON v0.0.12 documentation</footer>
+            <footer>ATON v0.0.13 documentation</footer>
 
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