freepaths 2.2__tar.gz → 2.2.2__tar.gz

{freepaths-2.2 → freepaths-2.2.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: freepaths
-Version: 2.2
+Version: 2.2.2
 Summary: Phonon Monte Carlo simulator
 Home-page: https://github.com/anufrievroman/freepaths
 Author: Roman Anufriev

{freepaths-2.2 → freepaths-2.2.2}/freepaths/__main__.py

@@ -4,8 +4,9 @@ import argparse
 import colorama
 from colorama import Fore, Style
 
+from freepaths.particle_types import ParticleType
 
-__version__ = "2.2"
+__version__ = "2.2.2"
 
 colorama.init()
 
@@ -16,7 +17,7 @@ parser = argparse.ArgumentParser(
                 epilog = 'For more information, examples, and tutorials, visit: https://anufrievroman.gitbook.io/freepaths'
                 )
 parser.add_argument('input_file', nargs='?', default=None, help='The input file')
-parser.add_argument("-s", "--sampling", help="Run in MFP sampling mode", action="store_true")
+parser.add_argument("-s", "--sampling", help="Run in phonon MFP sampling mode", action="store_true")
 parser.add_argument("-e", "--electron", help="Run simulation for electrons", action="store_true")
 args = parser.parse_args()
 
@@ -26,16 +27,14 @@ def run():
     print(f"\n{Fore.BLUE}FreePATHS v{__version__}{Style.RESET_ALL}")
     if args.sampling:
         import freepaths.main_mfp_sampling
-        freepaths.main_mfp_sampling.main(args.input_file)
+        freepaths.main_mfp_sampling.main(args.input_file, ParticleType.PHONON)
 
     elif args.electron:
         import freepaths.main_tracing
-        from freepaths.particle_types import ParticleType
         freepaths.main_tracing.main(args.input_file, ParticleType.ELECTRON)
 
     else:
         import freepaths.main_tracing
-        from freepaths.particle_types import ParticleType
         freepaths.main_tracing.main(args.input_file, ParticleType.PHONON)
 
 

{freepaths-2.2 → freepaths-2.2.2}/freepaths/main_mfp_sampling.py

@@ -1,6 +1,7 @@
 """Module to run thermal conductivity calculations by integrating the phonon dispersion"""
 
 import os
+import numpy as np
 import sys
 import time
 import shutil
@@ -15,15 +16,16 @@ from freepaths.config import cf
 from freepaths.run_particle import run_particle
 from freepaths.phonon import Phonon
 from freepaths.flight import Flight
+from freepaths.particle_types import ParticleType
 from freepaths.data import ScatteringData, GeneralData, SegmentData, PathData, TriangleScatteringData
 from freepaths.progress import Progress
-from freepaths.materials import Si, SiC, Graphite, Ge 
+from freepaths.materials import Si, SiC, Graphite, Ge
 from freepaths.maps import ScatteringMap, ThermalMaps
 from freepaths.output_info import output_general_information, output_scattering_information, output_parameter_warnings
 from freepaths.output_plots import plot_data
 
 
-def main(input_file):
+def main(input_file, particle_type):
     """This is the main function, which integrates phonon dispersion to get thermal conductivity"""
 
     print(f'Mean free path sampling of {Fore.GREEN}{cf.output_folder_name}{Style.RESET_ALL}')
@@ -36,7 +38,7 @@ def main(input_file):
 
 # -------- has to be modified fro have only SiGe values and not a mix between Ge and SiGe------------
     elif cf.media == "Ge":
-        material = Ge(cf.temp, num_points=cf.number_of_particles +1) 
+        material = Ge(cf.temp, num_points=cf.number_of_particles +1)
 # -------- has to be modified fro have only SiGe values and not a mix between Ge and SiGe------------
 
     elif cf.media == "SiC":
@@ -112,6 +114,7 @@ def main(input_file):
     scatter_stats.write_into_files()
     segment_stats.write_into_files()
     thermal_maps.write_into_files()
+
     scatter_maps.write_into_files()
     path_stats.write_into_files()
 
@@ -128,6 +131,7 @@ def main(input_file):
     output_scattering_information(scatter_stats)
     output_parameter_warnings()
 
+    np.savetxt("Data/Thermal conductivity from MFP.csv", np.array([total_thermal_conductivity]), fmt='%2.4e', header="K [W/mK]", encoding='utf-8')
     sys.stdout.write(f'\rSee the results in {Fore.GREEN}Results/{cf.output_folder_name}{Style.RESET_ALL}\n')
     sys.stdout.write(f"\rThermal conductivity = {Fore.GREEN}{total_thermal_conductivity:.5f}{Style.RESET_ALL} W/m·K\n")
     sys.stdout.write(f"\r{Fore.BLUE}Thank you for using FreePATHS{Style.RESET_ALL}\n\n")

{freepaths-2.2 → freepaths-2.2.2}/freepaths/run_particle.py

@@ -56,8 +56,6 @@ def run_particle(particle, flight, scatter_stats, places_stats, segment_stats, t
             flight.save_free_paths()
             flight.restart()
             particle.assign_internal_scattering_time(material)
-            if cf.is_two_dimensional_material:
-                particle.phi = 0.0
 
         # If hole scattering has occured, record it:
         if triangle_scattering_places.is_scattered:

{freepaths-2.2 → freepaths-2.2.2}/freepaths/scattering.py

@@ -12,12 +12,18 @@ from freepaths.move import move
 from freepaths.scattering_primitives import *
 
 
+def correction_for_two_dimensional_materials(pt):
+    """Bring phi back to zero if a scattering happened"""
+    if cf.is_two_dimensional_material:
+        pt.phi = 0.0
+
+
 def internal_scattering(pt, flight, scattering_types):
     """Check if the time passed since previous diffuse scattering event reached
     the time until an internal scattering event, and if yes, scatters randomly"""
     if flight.time_since_previous_scattering >= pt.time_of_internal_scattering:
         scattering_types.internal = random_scattering(pt)
-
+        correction_for_two_dimensional_materials(pt)
 
 def reinitialization(pt, scattering_types):
     """Re-thermalize (diffusely) particle when it comes back to one of the hot sides. Return true of particle was reinitialized"""
@@ -25,18 +31,22 @@ def reinitialization(pt, scattering_types):
 
     if cf.hot_side_position_bottom and y < 0:
         scattering_types.hot_side = horizontal_surface_up_scattering(pt, cf.side_wall_roughness, is_diffuse=True)
+        correction_for_two_dimensional_materials(pt)
         return True
 
     if cf.hot_side_position_top and y > cf.length:
         scattering_types.hot_side = horizontal_surface_down_scattering(pt, cf.side_wall_roughness, is_diffuse=True)
+        correction_for_two_dimensional_materials(pt)
         return True
 
     if cf.hot_side_position_right and x > cf.width / 2:
         scattering_types.hot_side = vertical_surface_left_scattering(pt, cf.side_wall_roughness, cf, is_diffuse=True)
+        correction_for_two_dimensional_materials(pt)
         return True
 
     if cf.hot_side_position_left and x < -cf.width / 2:
         scattering_types.hot_side = vertical_surface_right_scattering(pt, cf.side_wall_roughness, cf, is_diffuse=True)
+        correction_for_two_dimensional_materials(pt)
         return True
 
     return False
@@ -100,9 +110,13 @@ def surface_scattering(pt, scattering_types, triangle_scattering_places):
     # Preliminary move to see if particle would cross something:
     x, y, z = move(pt, cf.timestep)
 
-    # Scattering on top and bottom surfaces:
+    # Scattering on top surface:
     ceiling_scattering(pt, scattering_types, x, y, z)
+    correction_for_two_dimensional_materials(pt)
+
+    # Scattering on top surface:
     floor_scattering(pt, scattering_types, x, y, z)
+    correction_for_two_dimensional_materials(pt)
 
     # Scattering on sidewalls:
     if cf.include_right_sidewall:
@@ -113,6 +127,7 @@ def surface_scattering(pt, scattering_types, triangle_scattering_places):
         scattering_on_top_sidewall(pt, scattering_types, x, y, z)
     if cf.include_bottom_sidewall:
         scattering_on_bottom_sidewall(pt, scattering_types, x, y, z)
+    correction_for_two_dimensional_materials(pt)
 
     # Scattering on holes:
     if cf.holes:
@@ -120,6 +135,7 @@ def surface_scattering(pt, scattering_types, triangle_scattering_places):
         for hole in cf.holes:
             if hole.is_inside(x, y, z, cf):
                 hole.scatter(pt, scattering_types, x, y, z, cf)
+                correction_for_two_dimensional_materials(pt)
 
             # If there was any scattering, then no need to check rest of the holes:
             if scattering_types.holes is not None:
@@ -139,12 +155,14 @@ def surface_scattering(pt, scattering_types, triangle_scattering_places):
         for bulk in cf.bulks:
             if bulk.is_crossed(pt, x, y, z):
                 bulk.scatter(pt, scattering_types, x, y, z, cf)
+                correction_for_two_dimensional_materials(pt)
 
     # Scattering on interfaces (thin layers):
     if cf.interfaces:
         for interface in cf.interfaces:
             if interface.is_crossed(pt, x, y, z):
                 interface.scatter(pt, cf, scattering_types)
+                correction_for_two_dimensional_materials(pt)
 
             # If there was any scattering, then no need to check other interfaces:
             if scattering_types.interfaces is not None:

{freepaths-2.2 → freepaths-2.2.2}/freepaths.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: freepaths
-Version: 2.2
+Version: 2.2.2
 Summary: Phonon Monte Carlo simulator
 Home-page: https://github.com/anufrievroman/freepaths
 Author: Roman Anufriev