Merge pull request #13 from sblisesivdin/master

New behavioral change, examples are running under folder with creating their own folders

aestimo.py

@@ -56,7 +56,12 @@
 import numpy as np
 
 alen = np.alen
-import os
+import os, sys
+
+#importing examples directory
+examplesdir = os.path.abspath(os.path.join(os.path.dirname(__file__), 'examples'))
+sys.path.append(examplesdir)
+
 from math import log, exp
 
 if __package__:  # explicit relative imports for using aestimo as a package (in python3)
@@ -67,8 +72,12 @@
 import logging
 
 logger = logging.getLogger("aestimo")
+# Create log-result directory 
+if not os.path.isdir(os.path.abspath(os.path.join(examplesdir, config.output_directory))):
+    os.makedirs(os.path.abspath(os.path.join(examplesdir, config.output_directory)))
+
 # File
-hdlr = logging.FileHandler(config.logfile)
+hdlr = logging.FileHandler(os.path.abspath(os.path.join(examplesdir, os.path.join(config.output_directory,config.logfile))))
 formatter = logging.Formatter("%(asctime)s %(levelname)s %(name)s %(message)s")
 hdlr.setFormatter(formatter)
 logger.addHandler(hdlr)
@@ -81,7 +90,7 @@
 logger.setLevel(logging.INFO)
 
 os.sys.stderr.write(
-    "WARNING aestimo logs automatically to aestimo.log in the current working directory.\n"
+    "WARNING aestimo logs automatically to aestimo.log in the example's directory.\n"
 )
 # --------------------------------------
 
@@ -1245,6 +1254,7 @@ def save_and_plot(result, model):
     xaxis = result.xaxis
 
     output_directory = config.output_directory
+    output_directory = os.path.join(examplesdir, output_directory)
 
     if not os.path.isdir(output_directory):
         os.makedirs(output_directory)

aestimo_eh.py

@@ -52,7 +52,12 @@ class which builds the arrays describing a structure from the same input
 import numpy as np
 
 alen = np.alen
-import os
+import os,sys
+
+#importing examples directory
+examplesdir = os.path.abspath(os.path.join(os.path.dirname(__file__), 'examples'))
+sys.path.append(examplesdir)
+
 from math import log, exp, sqrt
 import VBHM
 from scipy import linalg
@@ -91,8 +96,12 @@ class which builds the arrays describing a structure from the same input
 # --------------------------------------
 import logging
 
-logger = logging.getLogger("aestimo_eh")
-hdlr = logging.FileHandler(config.logfile)
+logger = logging.getLogger("aestimo")
+
+if not os.path.isdir(os.path.abspath(os.path.join(examplesdir, config.output_directory))):
+    os.makedirs(os.path.abspath(os.path.join(examplesdir, config.output_directory)))
+
+hdlr = logging.FileHandler(os.path.abspath(os.path.join(examplesdir, os.path.join(config.output_directory,config.logfile))))
 formatter = logging.Formatter("%(asctime)s %(levelname)s %(name)s %(message)s")
 hdlr.setFormatter(formatter)
 logger.addHandler(hdlr)
@@ -105,7 +114,7 @@ class which builds the arrays describing a structure from the same input
 logger.setLevel(logging.INFO)
 if not (config.messagesoff):
     os.sys.stderr.write(
-        "WARNING aestimo_eh logs automatically to aestimo.log in the current working directory.\n"
+        "WARNING aestimo_eh logs automatically to aestimo.log in the example's directory.\n"
     )
 # --------------------------------------
 
@@ -4398,7 +4407,10 @@ def saveoutput(fname, datatuple, header=""):
 
 def save_and_plot(result, model):
     xaxis = result.xaxis
-    output_directory = config.output_directory + "_eh"
+
+    output_directory = config.output_directory
+    output_directory = os.path.join(examplesdir, output_directory)
+
     if not os.path.isdir(output_directory):
         os.makedirs(output_directory)
 

config.py

@@ -87,7 +87,7 @@
 
 # Output Files
 # ------------
-output_directory = "outputs"
+output_directory = "output_"+inputfilename
 parameters = True
 electricfield_out = True
 potential_out = True
@@ -103,5 +103,5 @@
 # Messages
 # --------
 messagesoff = True
-logfile = 'aestimo.log'
+logfile = "aestimo.log"
 

sample_double_qw.py

@@ -0,0 +1,106 @@
+#!/usr/bin/env python
+# -*- coding: utf-8 -*-
+# ------------------------------------------------------------------------
+# Input File Description:  Double Quantum well doped AlGaAs/GaAs heterostructure.
+# ------------------------------------------------------------------------
+# ----------------
+# GENERAL SETTINGS
+# ----------------
+
+# TEMPERATURE
+T = 300.0 #Kelvin
+
+# COMPUTATIONAL SCHEME
+# 0: Schrodinger
+# 1: Schrodinger + nonparabolicity
+# 2: Schrodinger-Poisson
+# 3: Schrodinger-Poisson with nonparabolicity
+# 4: Schrodinger-Exchange interaction
+# 5: Schrodinger-Poisson + Exchange interaction
+# 6: Schrodinger-Poisson + Exchange interaction with nonparabolicity
+# 7: Schrodinger-Poisson-Drift_Diffusion (Schrodinger solved with poisson then  poisson and DD)
+# 8: Schrodinger-Poisson-Drift_Diffusion (Schrodinger solved with poisson and DD)
+# 9: Schrodinger-Poisson-Drift_Diffusion (Schrodinger solved with poisson and DD) using Gummel & Newton map
+computation_scheme = 2
+# Non-parabolic effective mass function
+# 0: no energy dependence
+# 1: Nelson's effective 2-band model
+# 2: k.p model from Vurgaftman's 2001 paper
+meff_method = 2
+
+# Non-parabolic Dispersion Calculations for Fermi-Dirac
+fermi_np_scheme = True
+
+# QUANTUM
+# Total subband number to be calculated for electrons
+subnumber_e = 1
+subnumber_h = 3
+# APPLIED ELECTRIC FIELD
+Fapplied = 0.0 # (V/m)
+vmax= 1.7
+vmin= 0.0
+Each_Step=0.05
+mat_type='Zincblende'
+# --------------------------------
+# REGIONAL SETTINGS FOR SIMULATION
+# --------------------------------
+
+# GRID
+# For 1D, z-axis is choosen
+gridfactor = 0.5 #nm
+maxgridpoints = 200000 #for controlling the size
+# REGIONS
+# Region input is a two-dimensional list input.
+# An example:
+# Si p-n diode. Firstly lets picturize the regional input.
+#         | Thickness (nm)  | Material | Alloy fraction | Doping(cm^-3) | n or p type |
+# Layer 0 |       250.0     |   Si     |      0         |     1e16      |     n       |
+# Layer 1 |       250.0     |   Si     |      0         |     1e16      |     p       |
+#
+# To input this list in Gallium, we use lists as:
+
+material =[[ 300.0, 'AlGaAs', 0.3, 0.3, 1e17, 'p','b'],
+            [3.0, 'GaAs', 0, 0.3, 0.0, 'i','w'],
+            [20.0, 'AlGaAs', 0.3, 0.3, 0.0, 'i','b'],
+            [3.0, 'GaAs', 0, 0.3, 0.0, 'i','w'],
+            [20.0, 'AlGaAs', 0.3, 0.3, 0.0, 'i','b'],
+            [300.0, 'AlGaAs', 0.3, 0.3, 1e17, 'n','b']]
+
+#----------------------------------------
+#Doping profiles based on the LSS theory (ion implantation).
+import numpy as np
+x_max = sum([layer[0] for layer in material])
+def round2int(x):
+    return int(x+0.5)
+n_max=round2int(x_max/gridfactor)
+#----------------------------------------
+dop_n=np.zeros(n_max)
+dop_p=np.zeros(n_max)
+dop_profile=np.zeros(n_max)
+xaxis = np.arange(0,n_max)*gridfactor#[nm]
+Q_n=2e12#implant dose [1/cm2]
+Rp_n=86#projected range Rp [nm]
+Delta_Rp_n=44#projected straggle Delta Rp [nm]
+Q_p=1e11#implant dose [1/cm2]
+Rp_p=75#projected range Rp [nm]
+Delta_Rp_p=20#projected straggle Delta Rp [nm]
+from math import sqrt, exp
+def Lss_profile_dop(x,Q,Delta_Rp,Rp):   
+    return Q/(sqrt(2*np.pi)*Delta_Rp*1e-7)*exp(-(x-Rp)**2/(2*Delta_Rp**2))
+def Lss_profile_dop_diff(x,Q,Delta_Rp,Rp):   
+    return Q/(2*sqrt(np.pi)*Delta_Rp*1e-7)*exp(-(x-Rp)**2/(4*Delta_Rp**2))
+for i in range(n_max):   
+    dop_n[i]=Lss_profile_dop(xaxis[n_max-1-i],Q_n,Delta_Rp_n,Rp_n)*1e6
+    dop_p[i]=-Lss_profile_dop(xaxis[n_max-1-i],Q_p,Delta_Rp_p,Rp_p)*1e6
+    #dop_profile[i]=dop_n[i]+dop_p[i] 
+#----------------------------------------
+Quantum_Regions=False
+Quantum_Regions_boundary=np.zeros((2,2))
+#----------------------------------------  
+surface=np.zeros(2)
+#surface[0]=-0.6
+#----------------------------------------
+if __name__ == "__main__": #this code allows you to run the input file directly
+    input_obj = vars()
+    import aestimo_eh
+    aestimo_eh.run_aestimo(input_obj)