freepaths 2.4.1__tar.gz → 2.4.2__tar.gz

{freepaths-2.4.1 → freepaths-2.4.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: freepaths
-Version: 2.4.1
+Version: 2.4.2
 Summary: Phonon Monte Carlo simulator
 Home-page: https://github.com/anufrievroman/freepaths
 Author: Roman Anufriev

{freepaths-2.4.1 → freepaths-2.4.2}/freepaths/__main__.py

@@ -7,7 +7,7 @@ from colorama import Fore, Style
 
 from freepaths.options import SimulationMode
 
-__version__ = "2.4.1"
+__version__ = "2.4.2"
 
 colorama.init()
 

{freepaths-2.4.1 → freepaths-2.4.2}/freepaths/data.py

@@ -70,6 +70,10 @@ class GeneralData(Data):
         self.travel_times = []
         self.mean_free_paths = []
         self.thermal_conductivity = []
+        # Per-phonon internal and boundary scattering rates (MFP-sampling mode only),
+        # the two channels of the total rate v/MFP resolved as a function of frequency:
+        self.internal_scattering_rates = []
+        self.boundary_scattering_rates = []
     def save_particle_data(self, pt, mode=None):
         """Add information about the particle to the dataset"""
         from freepaths.options import SimulationMode
@@ -95,6 +99,8 @@ class GeneralData(Data):
         self.mean_free_paths.append(flight.mean_free_path)
         if mode is SimulationMode.PHONON_MFP_SAMPLING:
             self.thermal_conductivity.append(flight.thermal_conductivity)
+            self.internal_scattering_rates.append(flight.internal_scattering_rate)
+            self.boundary_scattering_rates.append(flight.boundary_scattering_rate)
 
     def write_into_files(self, mode=None):
         import os
@@ -121,6 +127,8 @@ class GeneralData(Data):
         np.savetxt("Data/All mean free paths.csv", self.mean_free_paths, fmt='%2.4e', header="MFPs [m]", encoding='utf-8')
         if mode is SimulationMode.PHONON_MFP_SAMPLING:
             np.savetxt("Data/All thermal conductivities.csv", self.thermal_conductivity, fmt='%2.4e', header="K [W/mK]", encoding='utf-8')
+            np.savetxt("Data/All internal scattering rates.csv", self.internal_scattering_rates, fmt='%2.4e', header="1/tau_internal [1/s]", encoding='utf-8')
+            np.savetxt("Data/All boundary scattering rates.csv", self.boundary_scattering_rates, fmt='%2.4e', header="1/tau_boundary [1/s]", encoding='utf-8')
     def dump_data(self):
         """Return data of a process in the form of a dictionary to be attached to the global data"""
         return {
@@ -136,6 +144,8 @@ class GeneralData(Data):
             'travel_times': self.travel_times,
             'mean_free_paths': self.mean_free_paths,
             'thermal_conductivity': self.thermal_conductivity,
+            'internal_scattering_rates': self.internal_scattering_rates,
+            'boundary_scattering_rates': self.boundary_scattering_rates,
             'initial_energies': self.initial_energies,
         }
 

{freepaths-2.4.1 → freepaths-2.4.2}/freepaths/flight.py

@@ -45,6 +45,11 @@ class Flight:
         self.free_paths = []
         self._mfp_sum = 0.0
         self._mfp_count = 0
+        # Per-channel counts of the diffuse events that terminate a free-path segment,
+        # used to split the total scattering rate v/MFP into internal (phonon-phonon +
+        # impurity) and boundary (diffuse surface) spectra in the MFP-sampling mode:
+        self._internal_count = 0
+        self._boundary_count = 0
         self.hole_diff_scattering_angles = []
         self.hole_spec_scattering_angles = []
         self.thermal_conductivity = 0.0
@@ -53,6 +58,24 @@ class Flight:
         """Mean value of all free flights"""
         return self._mfp_sum / self._mfp_count if self._mfp_count else 0
 
+    @property
+    def internal_scattering_rate(self):
+        """Per-phonon internal (phonon-phonon + impurity) scattering rate [1/s]:
+        number of internal events divided by the total flight time (mfp_sum / speed).
+        Summed with boundary_scattering_rate this recovers the total rate v/MFP, so the
+        two split the total scattering-rate spectrum into physical channels."""
+        if self._mfp_sum <= 0:
+            return 0.0
+        return self.particle.speed * self._internal_count / self._mfp_sum
+
+    @property
+    def boundary_scattering_rate(self):
+        """Per-phonon boundary (diffuse surface) scattering rate [1/s]: number of
+        diffuse boundary events divided by the total flight time (mfp_sum / speed)."""
+        if self._mfp_sum <= 0:
+            return 0.0
+        return self.particle.speed * self._boundary_count / self._mfp_sum
+
     @property
     def mean_free_path_sem(self):
         """Standard error of the mean free path (MFP sampling mode only). Assumes
@@ -74,6 +97,14 @@ class Flight:
         if not cf.low_memory_usage:
             self.free_paths.append(self.free_path)
 
+    def record_scattering_channel(self, is_internal, is_boundary):
+        """Tally the channel of a diffuse event that ends a free-path segment, so the
+        total scattering rate can later be split into internal and boundary spectra."""
+        if is_internal:
+            self._internal_count += 1
+        if is_boundary:
+            self._boundary_count += 1
+
     def save_hole_diff_scattering_angle(self, angle):
         """Save angle of diffuse scattering from the hole"""
         self.hole_diff_scattering_angles.append(angle)

{freepaths-2.4.1 → freepaths-2.4.2}/freepaths/output_plots.py

@@ -266,13 +266,24 @@ def plot_velocity_distribution():
 
 
 def plot_scattering_rate_vs_frequency():
-    """Plot phonon scattering rate (1/τ = v/MFP) vs frequency with theoretical internal rate"""
+    """Plot phonon scattering rate (1/τ = v/MFP) vs frequency, resolved into the
+    internal (phonon-phonon + impurity) and boundary (diffuse surface) channels
+    measured in the simulation, with the theoretical internal rate overlaid."""
     mfps = np.loadtxt("Data/All mean free paths.csv")
     frequencies = np.loadtxt("Data/All final frequencies.csv")
     speeds = np.loadtxt("Data/All group velocities.csv")
     mask = mfps > 0
     scattering_rates = speeds[mask] / mfps[mask]
 
+    # Per-channel MC rates written by GeneralData in MFP-sampling mode (internal +
+    # boundary ≈ total). Optional so the plot still works on older result folders:
+    internal_rates = boundary_rates = None
+    try:
+        internal_rates = np.loadtxt("Data/All internal scattering rates.csv")
+        boundary_rates = np.loadtxt("Data/All boundary scattering rates.csv")
+    except OSError:
+        pass
+
     # Theoretical internal scattering rate from material model:
     material = get_media_class(cf.media)(cf.temp)
     f_range = np.linspace(frequencies[mask].min(), frequencies[mask].max(), 500)
@@ -281,9 +292,23 @@ def plot_scattering_rate_vs_frequency():
 
     step_rate_ns = 1e-9 / cf.timestep  # 1/TIMESTEP in ns⁻¹
 
+    # Save the consolidated per-phonon spectra (frequency-sorted) to a single CSV so
+    # the Total/Internal/Boundary channels can be read without joining separate files:
+    if internal_rates is not None and boundary_rates is not None:
+        order = np.argsort(frequencies[mask])
+        spectra = np.column_stack((frequencies[mask], scattering_rates,
+                                   internal_rates[mask], boundary_rates[mask]))[order]
+        np.savetxt("Data/Distribution of scattering rates.csv", spectra,
+                   fmt='%2.4e', delimiter=',',
+                   header="f [Hz], Total (MC) [1/s], Internal (MC) [1/s], Boundary (MC) [1/s]",
+                   encoding='utf-8')
+
     fig, ax = plt.subplots()
-    ax.plot(frequencies[mask] * 1e-12, scattering_rates * 1e-9, '.', markersize=2, c='royalblue', label='MC total')
-    ax.plot(f_range * 1e-12, 1e-9 / tau_internal, '--', linewidth=0.8, c='deeppink', label='Internal (theory)')
+    ax.plot(frequencies[mask] * 1e-12, scattering_rates * 1e-9, '.', markersize=2, c='black', label='Total (MC)')
+    if internal_rates is not None and boundary_rates is not None:
+        ax.plot(frequencies[mask] * 1e-12, internal_rates[mask] * 1e-9, '.', markersize=2, c='#5ec962', label='Internal (MC)')
+        ax.plot(frequencies[mask] * 1e-12, boundary_rates[mask] * 1e-9, '.', markersize=2, c='royalblue', label='Boundary (MC)')
+    ax.plot(f_range * 1e-12, 1e-9 / tau_internal, '--', linewidth=0.8, c='gray', label='Internal (Theory)')
     ax.set_xlabel('Frequency (THz)')
     ax.set_ylabel(r'Scattering rate (ns$^{-1}$)')
     ax.legend()

{freepaths-2.4.1 → freepaths-2.4.2}/freepaths/run_particle.py

@@ -56,6 +56,7 @@ def run_particle(particle, flight, scatter_stats, places_stats, segment_stats, t
 
         # If diffuse scattering has occurred, reset particle free path:
         if scattering_types.is_diffuse or scattering_types.is_internal:
+            flight.record_scattering_channel(scattering_types.is_internal, scattering_types.is_diffuse)
             flight.save_free_paths()
             flight.restart()
             # An inelastic (anharmonic) internal event rethermalizes the phonon: new

{freepaths-2.4.1 → freepaths-2.4.2}/freepaths.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: freepaths
-Version: 2.4.1
+Version: 2.4.2
 Summary: Phonon Monte Carlo simulator
 Home-page: https://github.com/anufrievroman/freepaths
 Author: Roman Anufriev