├── .gitattributes
├── .gitignore
├── LICENSE.txt
├── README.md
├── doc
    ├── Scaling_Quantities.pdf
    ├── Tutorials.pdf
    └── UserGuide.pdf
├── scripts
    ├── Script.py
    ├── Script_S_scaling.py
    ├── plot_PF.sh
    ├── plot_PF_save.sh
    ├── plot_S.sh
    ├── plot_S_save.sh
    ├── plot_Sigma.sh
    └── plot_Sigma_save.sh
├── setup.py
├── src
    ├── BoltzTraP_Tools.py
    └── __init__.py
└── tests
    ├── CoSb3
        ├── CoSb3.condtens
        ├── CoSb3.condtens_fixdoping
        ├── CoSb3.intrans
        ├── CoSb3.trace
        └── CoSb3.trace_fixdoping
    └── LiZnSb
        ├── LiZnSb.condtens
        ├── LiZnSb.intrans
        └── LiZnSb.trace


/.gitattributes:
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1 | # Auto detect text files and perform LF normalization
2 | * text=auto
3 | 


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/.gitignore:
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1 | dist/
2 | build/
3 | BoltzTraP_Tools.egg*


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/LICENSE.txt:
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 1 | Copyright (c) 2018 Hilal BALOUT
 2 | 
 3 | Permission is hereby granted, free of charge, to any person obtaining a copy
 4 | of this software and associated documentation files (the "Software"), to deal
 5 | in the Software without restriction, including without limitation the rights
 6 | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
 7 | copies of the Software, and to permit persons to whom the Software is
 8 | furnished to do so, subject to the following conditions:
 9 | 
10 | The above copyright notice and this permission notice shall be included in all
11 | copies or substantial portions of the Software.
12 | 
13 | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
14 | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
15 | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
16 | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
17 | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
18 | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
19 | SOFTWARE.
20 | 
21 | 


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/README.md:
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 1 | 
 2 | ## What is BoltzTraP_Tools?
 3 | 
 4 | BoltzTraP_Tools is an interface written using Python 2 & 3 language.<br>
 5 | It allows to parse and plot and/or save BoltzTraP output DATA:
 6 | - **.trace**
 7 | - **.condtens**
 8 | - **.trace_fixdoping**
 9 | - **.condtens_fixdoping**
10 | 
11 | Numpy and Matplotlib (Pylab) Python packages are needed.<br>
12 | 
13 | BoltzTraP_Tools includes three folders:<br>
14 | - **src**     : includes all python scripts.
15 | - **doc**     : includes the user guide and some tutorials.
16 | - **tests**   : includes the two BoltzTraP examples.
17 | - **scripts** : includes some scripts using BoltzTraP_Tools.
18 | 
19 | ## What BoltzTraP_Tools can do?
20 | BoltzTraP_Tools can read all ***TRACE*** and ***CONDTENS*** output files.<br>
21 | Therefore, it will be possible to plot the following quantities :<br>
22 | - Energy level 
23 | - Temperature
24 | - Seebeck Coiffecients
25 | - Electrical Conductivity
26 | - Power Factor
27 | - Thermal Conductivity
28 | - Number of Carriers
29 | - Hall Coefficient
30 | - Electronic Specific Heat
31 | - Pauli Magnetic
32 | 
33 | More infos :<br>
34 | - User Guide :  https://github.com/K4ys4r/BoltzTraP_Tools/blob/master/doc/UserGuide.pdf
35 | - Tutorials  :  https://github.com/K4ys4r/BoltzTraP_Tools/blob/master/doc/Tutorials.pdf
36 | - Update     :  plotted data can be saved to file. See example in : *scripts/plot_{S,Sigma,PF,}_save.sh*
37 | 
38 | 


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/doc/Scaling_Quantities.pdf:
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/doc/Tutorials.pdf:
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/doc/UserGuide.pdf:
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/scripts/Script.py:
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 1 | from BoltzTraP_Tools import *
 2 | try:
 3 |     input = raw_input
 4 | except NameError:
 5 |     pass
 6 | 
 7 | labels=Labels_Init()
 8 | Scaling_DATA(labels)
 9 | Analyse=input("File Extension (Trace, Condtens, N-Trace, or  N-Condtens) ? > ")
10 | File_DATA,Ef=File_Read(Analyse)
11 | DATA_Process(Analyse,File_DATA,Ef,labels)
12 | 


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/scripts/Script_S_scaling.py:
--------------------------------------------------------------------------------
 1 | #!/usr/bin/python
 2 | from BoltzTraP_Tools import *
 3 | 
 4 | try:
 5 |     input = raw_input
 6 | except NameError:
 7 |     pass
 8 | 
 9 | labels=Labels_Init()
10 | Scaling_DATA(labels)
11 | labels["S"][4]=1e6
12 | labels["S"][3]=' ($\mu V/K$) '
13 | Analyse=input("File Extension (Trace, Condtens, N-Trace, or  N-Condtens) ? > ")
14 | File_DATA,Ef=File_Read(Analyse)
15 | DATA_Process(Analyse,File_DATA,Ef,labels)
16 | 


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/scripts/plot_PF.sh:
--------------------------------------------------------------------------------
 1 | #!/bin/bash
 2 | <<:
 3 | This Script Excute the Script and outputs the plot of
 4 | Power Factor PF at 300,500 and 800 K as a function of Energy. 
 5 | :
 6 | 
 7 | python Script_S_scaling.py <<EOF
 8 | n
 9 | Trace
10 | ../tests/CoSb3/CoSb3.trace
11 | 0.55475
12 | T
13 | n
14 | E
15 | PF
16 | 300
17 | yes
18 | 500
19 | yes
20 | 800
21 | no
22 | no
23 | no
24 | EOF
25 | 


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/scripts/plot_PF_save.sh:
--------------------------------------------------------------------------------
 1 | #!/bin/bash
 2 | <<:
 3 | This Script Excute the Script and outputs the plot of
 4 | Power Factor PF at 300,500 and 800 K as a function of Energy.
 5 | :
 6 | 
 7 | python Script_S_scaling.py <<EOF
 8 | n
 9 | Trace
10 | ../tests/CoSb3/CoSb3.trace
11 | 0.55475
12 | T
13 | n
14 | E
15 | PF
16 | 300
17 | yes
18 | 500
19 | yes
20 | 800
21 | no
22 | save
23 | PF_300-500-800K.data
24 | no
25 | EOF
26 | 


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/scripts/plot_S.sh:
--------------------------------------------------------------------------------
 1 | #!/bin/bash
 2 | <<:
 3 | This Script Excute the Script_S_scaling.py and outputs the plot of
 4 | Seebeck at 300,500 and 800 K as a function of Energy. 
 5 | :
 6 | 
 7 | python3 Script_S_scaling.py <<EOF
 8 | n
 9 | Trace
10 | ../tests/CoSb3/CoSb3.trace
11 | 0.55475
12 | T
13 | n
14 | E
15 | S
16 | 300
17 | yes
18 | 500
19 | yes
20 | 800
21 | no
22 | no
23 | no
24 | EOF
25 | 


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/scripts/plot_S_save.sh:
--------------------------------------------------------------------------------
 1 | #!/bin/bash
 2 | <<:
 3 | This Script Excute the Script_S_scaling.py and outputs the plot of
 4 | Seebeck at 300,500 and 800 K as a function of Energy.
 5 | :
 6 | 
 7 | python Script_S_scaling.py <<EOF
 8 | n
 9 | Trace
10 | ../tests/CoSb3/CoSb3.trace
11 | 0.55475
12 | T
13 | n
14 | E
15 | S
16 | 300
17 | yes
18 | 500
19 | yes
20 | 800
21 | no
22 | save
23 | S_300-500-800K.data
24 | no
25 | EOF
26 | 


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/scripts/plot_Sigma.sh:
--------------------------------------------------------------------------------
 1 | #!/bin/bash
 2 | <<:
 3 | This Script Excute the Script and outputs the plot of
 4 | Electrical Conductivity Sigma at 300,500 and 800 K as a function of Energy. 
 5 | :
 6 | 
 7 | python Script_S_scaling.py <<EOF
 8 | n
 9 | Trace
10 | ../tests/CoSb3/CoSb3.trace
11 | 0.55475
12 | T
13 | n
14 | E
15 | Sigma
16 | 300
17 | yes
18 | 500
19 | yes
20 | 800
21 | no
22 | no
23 | no
24 | EOF
25 | 


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/scripts/plot_Sigma_save.sh:
--------------------------------------------------------------------------------
 1 | #!/bin/bash
 2 | <<:
 3 | This Script Excute the Script and outputs the plot of
 4 | Electrical Conductivity Sigma at 300,500 and 800 K as a function of Energy.
 5 | :
 6 | 
 7 | python Script_S_scaling.py <<EOF
 8 | n
 9 | Trace
10 | ../tests/CoSb3/CoSb3.trace
11 | 0.55475
12 | T
13 | n
14 | E
15 | Sigma
16 | 300
17 | yes
18 | 500
19 | yes
20 | 800
21 | no
22 | save
23 | Sigma_300-500-800K.data
24 | no
25 | EOF
26 | 


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/setup.py:
--------------------------------------------------------------------------------
 1 | from setuptools import setup
 2 | 
 3 | setup(
 4 |     name='BoltzTraP_Tools',
 5 |     version='1.0b0',
 6 |     author='Hilal BALOUT',
 7 |     author_email='hilal_balout@hotmail.com',
 8 |     package_dir={'BoltzTraP_Tools': 'src'},
 9 |     packages=['BoltzTraP_Tools'],
10 |     url='https://github.com/K4ys4r/BoltzTraP_Tools',
11 |     license=open('LICENSE.txt').read(),
12 |     description='BoltzTraP Plotting DATA',
13 |     long_description=open('README.md').read(),
14 |     classifiers=[
15 |        'Development Status :: 4 - Beta',
16 |        'License :: OSI Approved :: MIT License',
17 |        'Intended Audience :: Science/Research',
18 |        'Natural Language :: English',
19 |        'Programming Language :: Python :: 2',
20 |        'Programming Language :: Python :: 2.3',
21 |        'Programming Language :: Python :: 2.4',
22 |        'Programming Language :: Python :: 2.5',
23 |        'Programming Language :: Python :: 2.6',
24 |        'Programming Language :: Python :: 2.7',
25 |        'Programming Language :: Python :: 3',
26 |        'Programming Language :: Python :: 3.6',
27 |        'Programming Language :: Python :: 3.7',
28 |        'Programming Language :: Python :: 3.8',
29 |        'Programming Language :: Python :: 3.9'
30 |      ],
31 |     install_requires=[
32 |         'BoltzTraP_Tools',
33 |         'numpy',
34 |         'matplotlib',
35 |     ],
36 | )
37 | 
38 | 


--------------------------------------------------------------------------------
/src/BoltzTraP_Tools.py:
--------------------------------------------------------------------------------
  1 | #!/usr/bin/env python
  2 | #-*- coding : utf-8 -*-
  3 | """
  4 | BoltzTraP_Tools is an interface written using Python 2 language.
  5 | It allows to parse and plot BoltzTraP output DATA:
  6 |        - **.trace**
  7 |        - **.condtens**
  8 |        - **.trace_fixdoping**
  9 |        - **.condtens_fixdoping**
 10 | 
 11 | BoltzTraP_Tools can read all ***TRACE*** and ***CONDTENS*** output files.
 12 | Therefore, it will be possible to plot the following quantities :
 13 |        - Energy level
 14 |        - Temperature
 15 |        - Seebeck Coiffecients
 16 |        - Electrical Conductivity
 17 |        - Power Factor
 18 |        - Thermal Conductivity
 19 |        - Number of Carriers
 20 |        - Hall Coefficient
 21 |        - Electronic Specific Heat
 22 |        - Pauli Magnetic
 23 | """
 24 | 
 25 | __author__ = 'Hilal BALOUT'
 26 | __credits__ = "Hilal BALOUT"
 27 | __maintainer__ = "Hilal BALOUT"
 28 | __author_email__ = 'hilal_balout@hotmail.com'
 29 | __url__ = 'https://github.com/K4ys4r/BoltzTraP_Tools'
 30 | __version__ = '1.0_beta'
 31 | __copyright__ = "Copyright 2018, Hilal BALOUT, BoltzTraP_Tools Project"
 32 | __license__ = "MIT"
 33 | 
 34 | import pylab as p
 35 | try:
 36 |     input = raw_input
 37 | except NameError:
 38 |     pass
 39 |     
 40 | def Labels_Init():
 41 |     Plot_Label={  "E"             :    [0,
 42 |                                         " $\epsilon-\epsilon_{Fermi}$ ",
 43 |                                         " Energy; ",
 44 |                                         "input('Energy unit ? > ')",
 45 |                                         "input('Energy Scale Factor ? > ')"],
 46 | 
 47 |                   "T"             :    [1,
 48 |                                         " Temperature ",
 49 |                                         " T; ",
 50 |                                         " ($K$) ",
 51 |                                         1.0],
 52 | 
 53 |                   "N"             :    [2,
 54 |                                         " Doping Level ",
 55 |                                         " N; ",
 56 |                                         "input('Carriers unit ? > ')",
 57 |                                         "input('Carriers Scale Factor ? > ')"],
 58 | 
 59 |                   "DOS"           :    [3,
 60 |                                         " n($\mu$) ",
 61 |                                         " n($\mu$) ",
 62 |                                         "input('DOS unit ? > ')",
 63 |                                         "input('DOS Scale Factor ? > ')"],
 64 | 
 65 |                   "S"             :    [4,
 66 |                                         " Seebeck ",
 67 |                                         " $S$; ",
 68 |                                         "input('S unit ? > ')",
 69 |                                         "input('S Scale Factor ? > ')"],
 70 | 
 71 |                   "Sxx"           :    [8,
 72 |                                         " Seebeck ",
 73 |                                         " $S_{xx}$; "],
 74 |                   "Syy"           :    [9,
 75 |                                         " Seebeck ",
 76 |                                         " $S_{yy}$; "],
 77 |                   "Szz"           :    [10,
 78 |                                         " Seebeck ",
 79 |                                         " $S_{zz}$; "],
 80 | 
 81 |                   "Sigma"         :    [5,
 82 |                                         " $\sigma / \\tau$ ",
 83 |                                         " $\sigma $; ",
 84 |                                         "input('Sigma unit ? > ')",
 85 |                                         "input('Sigma Scale Factor ? > ')"],
 86 | 
 87 |                   "Sigmaxx"       :    [11,
 88 |                                         " $\sigma / \\tau$ ",
 89 |                                         " $\sigma_{xx} $ ; " ],
 90 |                   "Sigmayy"       :    [12,
 91 |                                         " $\sigma / \\tau$ ",
 92 |                                         " $\sigma_{yy} $ ; " ],
 93 |                   "Sigmazz"       :    [13,
 94 |                                         " $\sigma / \\tau$ ",
 95 |                                         " $\sigma_{zz} $ ; "],
 96 | 
 97 |                   "PF"            :    [17,
 98 |                                         " $S^2 \sigma / \\tau$ ",
 99 |                                         " $PF$ ; ",
100 |                                         "input('PF unit ? > ')",
101 |                                         "input('PF Scale Factor ? > ')"],
102 |                   "PFxx"          :    [18,
103 |                                         " $S^2 \sigma / \\tau$ ",
104 |                                         " $PF_{xx}$ ; "],
105 |                   "PFyy"          :    [19,
106 |                                         " $S^2 \sigma / \\tau$ ",
107 |                                         " $PF_{yy}$ ; "],
108 |                   "PFzz"          :    [20,
109 |                                         " $S^2 \sigma / \\tau$ ",
110 |                                         " $PF_{zz}$ ; "],
111 | 
112 |                   "Kappa"         :    [7,
113 |                                         " $\kappa$ ",
114 |                                         " $\kappa$; ",
115 |                                         "input('Kappa unit ? > ')",
116 |                                         "input('Kappa Scale Factor ? > ')"],
117 |                   "Kappaxx"       :    [14,
118 |                                         " $\kappa$ ",
119 |                                         " $\kappa_{xx}$; "],
120 |                   "Kappayy"       :    [15,
121 |                                         " $\kappa$ ",
122 |                                         " $\kappa_{yy}$; "],
123 |                   "Kappazz"       :    [16,
124 |                                         " $\kappa$ ",
125 |                                         " $\kappa_{zz}$; "],
126 | 
127 |                   "R_H"           :    [6,
128 |                                         " $R_H$ ",
129 |                                         " $R_H$; ",
130 |                                         "input('Hall coefficient (R_H) unit ? > ')",
131 |                                         "input('Hall coefficient (R_H) Scale Factor ? > ')"],
132 | 
133 |                   "c"             :    [8,
134 |                                         " $c$ ",
135 |                                         " $c$; ",
136 |                                         "input('Electronic Specific Heat (c) unit ? > ')",
137 |                                         "input('Electronic Specific Heat (c) Scale Factor ? > ')"],
138 | 
139 |                   "chi"           :    [9,
140 |                                         " $\chi$ ",
141 |                                         " $\chi$; ",
142 |                                         "input('Pauli magnetic (chi) unit ? > ')",
143 |                                         "input('Pauli magnetic (chi) Scale Factor ? > ')"],
144 | 
145 |                    }
146 |     return Plot_Label
147 | 
148 | def Scaling_DATA(Plot_Label):
149 |     conv=input("Setting of Units and Scale Factors (y/n) ? > ")
150 |     if conv=="y":
151 |        for i in ["S","Sigma","PF","Kappa","E","N","c","chi","DOS","R_H"]:
152 |            Plot_Label[i][4]=float(eval(Plot_Label[i][4]))
153 |            Plot_Label[i][3]=eval(Plot_Label[i][3])
154 |        for i in ["Sxx","Syy","Szz"]:
155 |            Plot_Label[i].append(Plot_Label["S"][3])
156 |            Plot_Label[i].append(Plot_Label["S"][4])
157 |        for i in ["Sigmaxx","Sigmayy","Sigmazz"]:
158 |            Plot_Label[i].append(Plot_Label["Sigma"][3])
159 |            Plot_Label[i].append(Plot_Label["Sigma"][4])
160 |        for i in ["PFxx","PFyy","PFzz"]:
161 |            Plot_Label[i].append(Plot_Label["PF"][3])
162 |            Plot_Label[i].append(Plot_Label["PF"][4])
163 |        for i in ["Kappaxx","Kappayy","Kappazz"]:
164 |            Plot_Label[i].append(Plot_Label["Kappa"][3])
165 |            Plot_Label[i].append(Plot_Label["Kappa"][4])
166 |     elif conv=="n":
167 |         units={"S"     : " ($V/K$) ",
168 |                "Sigma" : " ($1/(\Omega . cm . s)$) ",
169 |                "PF"    : " ($W/(K^2 . cm . s)$ ",
170 |                "Kappa" : " ($W/(m. K . s)$) ",
171 |                "E"     : " ($Ry$) ",
172 |                "N"     : " ($e/uc$) ",
173 |                "chi"   : " ($m^3/mol$) ",
174 |                "c"     : " ($J/(mol . K)$) ",
175 |                "DOS"   : " ($e/uc$) ",
176 |                "R_H"   : " ($m^3/C$) "
177 |                }
178 |         for i in ["S","Sigma","PF","Kappa","E","N","c","chi","DOS","R_H"]:
179 |             Plot_Label[i][4]=1.0
180 |             Plot_Label[i][3]=units[i]
181 |         for i in ["Sxx","Syy","Szz"]:
182 |             Plot_Label[i].append(Plot_Label["S"][3])
183 |             Plot_Label[i].append(Plot_Label["S"][4])
184 |         for i in ["Sigmaxx","Sigmayy","Sigmazz"]:
185 |             Plot_Label[i].append(Plot_Label["Sigma"][3])
186 |             Plot_Label[i].append(Plot_Label["Sigma"][4])
187 |         for i in ["PFxx","PFyy","PFzz"]:
188 |             Plot_Label[i].append(Plot_Label["PF"][3])
189 |             Plot_Label[i].append(Plot_Label["PF"][4])
190 |         for i in ["Kappaxx","Kappayy","Kappazz"]:
191 |             Plot_Label[i].append(Plot_Label["Kappa"][3])
192 |             Plot_Label[i].append(Plot_Label["Kappa"][4])
193 | 
194 | def File_Read(Type):
195 |     cmd=Type+" File name ? > "
196 |     inp=input("%50s"%cmd)
197 |     ef=float(input("%50s"%"Fermi Level Value in Ry ? > "))
198 |     d=p.loadtxt(inp)
199 |     return d,ef
200 | 
201 | def Write2File(InfosData2Save,Data2Save,inpf):
202 |     f=open(inpf,"w")
203 |     f.write("# This file has been generated by BoltzTraP_Tools scripts\n")
204 |     [f.write("%s   "%info.replace(" ","")) for info in InfosData2Save]
205 |     f.write("\n")
206 |     for i in range(Data2Save.shape[2]):
207 |         for j in xrange(Data2Save.shape[0]):
208 |             if j==0:
209 |                 f.write("%16.8e %16.8e "%(Data2Save[j,0,i],Data2Save[j,1,i]))
210 |             else:
211 |                 f.write("%16.8e "%Data2Save[j,1,i])
212 |         f.write("\n")        
213 |     f.close()
214 |     print("\nData has been saved to "+inpf+" file\n")
215 |             
216 | 
217 | def PLOT_DATA(arr,Xplot,Yplot,lb,Ef,Log,Plot_Label,Data2Save):
218 |     p.xlabel(Plot_Label[Xplot][1]+Plot_Label[Xplot][3])
219 |     p.ylabel(Plot_Label[Yplot][1]+Plot_Label[Yplot][3])
220 |     p.title(Plot_Label[Yplot][1]+" as a function of "+Plot_Label[Xplot][1])
221 |     if Xplot=="E":
222 |        x=(arr[:,Plot_Label[Xplot][0]]-Ef)*float(Plot_Label[Xplot][4])
223 |     else:
224 |        x=arr[:,Plot_Label[Xplot][0]]*float(Plot_Label[Xplot][4])
225 |     if Yplot=="E":
226 |        y=(arr[:,Plot_Label[Yplot][0]]-Ef)*float(Plot_Label[Yplot][4])
227 |     else:
228 |        y=arr[:,Plot_Label[Yplot][0]]*float(Plot_Label[Yplot][4])
229 |     if Xplot=="N" and Log=="y":
230 |        indn=p.where(x<0)
231 |        indp=p.where(x>0)
232 |        pp=input("Plot electron or hole ? > ")
233 |        if pp=="electron":
234 |           p.semilogx(abs(x[indn]),y[indn],label=lb+"$ ; n-Type$")
235 |        elif pp=="hole":
236 |           p.semilogx(x[indp],y[indp],label=lb+"$ ; p-Type $")
237 |     elif Yplot=="N" and Log=="y":
238 |        indn=p.where(y<0)
239 |        indp=p.where(y>0)
240 |        pp=input("Plot electron or hole ?? > ")
241 |        if pp=="electron":
242 |           p.semilogy(x[indn],abs(y[indn]),label=lb+"$ ; n-Type$")
243 |        elif pp=="hole":
244 |           p.semilogy(x[indp],y[indp],label=lb+"$ ; p-Type$")
245 |     else:
246 |        p.plot(x,y,label=lb)
247 | 
248 |     if len(Data2Save) == 0 and len(x) != 0:
249 |        Data2Save = p.array([[x,y]])
250 |     elif len(Data2Save) != 0:
251 |        Data2Save = p.append(Data2Save,[[x,y]],axis=0)      
252 |     return Data2Save
253 | 
254 | def Get_DATA(File_DATA,Type,f):
255 |     if f!="N":
256 |        Tmin,Tmax,dT=File_DATA[0,1],File_DATA[-1,1],File_DATA[1,1]-File_DATA[0,1]
257 |        Emin,Emax,dE=File_DATA[0,0],File_DATA[-1,0],File_DATA[int((Tmin+Tmax)/dT),0]-File_DATA[0,0]
258 |        p_label={"E" : [0,"Give a Energy Value : "," Ry",Emin,Emax,dE],
259 |                 "T" : [1,"Give a Temperature Value : "," K",Tmin,Tmax,dT]}
260 |        Val=eval(input("\n%s\n   MIN=%f ; MAX=%f ; Delta=%f (unit: %s)  > "\
261 |                 %(p_label[f][1],p_label[f][3],p_label[f][4],p_label[f][5],p_label[f][2])))
262 |        print(Val)
263 |        if Type=="Trace":
264 |           d=File_DATA[p.where(File_DATA[:,p_label[f][0]]==Val)]
265 |           DATA=p.zeros((len(d),18))
266 |           DATA[:,:10]=d[:,:10]
267 |           DATA[:,17]=DATA[:,4]*DATA[:,4]*DATA[:,5]
268 |        elif Type=="Condtens":
269 |           d=File_DATA[p.where(File_DATA[:,p_label[f][0]]==Val)]
270 |           DATA=p.zeros((len(d),21))
271 |           DATA[:,:3]=d[:,:3]
272 |           DATA[:,4]=(d[:,12]+d[:,16]+d[:,20])/3.
273 |           DATA[:,5]=(d[:,3]+d[:,7]+d[:,11])/3.
274 |           DATA[:,7]=(d[:,21]+d[:,25]+d[:,29])/3.
275 |           DATA[:,8],DATA[:,9],DATA[:,10]=d[:,12],d[:,16],d[:,20]
276 |           DATA[:,11],DATA[:,12],DATA[:,13]=d[:,3],d[:,7],d[:,11]
277 |           DATA[:,14],DATA[:,15],DATA[:,16]=d[:,21],d[:,25],d[:,29]
278 |           DATA[:,17]=DATA[:,4]*DATA[:,4]*DATA[:,5]
279 |           DATA[:,18]=DATA[:,8]*DATA[:,8]*DATA[:,11]
280 |           DATA[:,19]=DATA[:,9]*DATA[:,9]*DATA[:,12]
281 |           DATA[:,20]=DATA[:,10]*DATA[:,10]*DATA[:,13]
282 |        Val=str(Val)+p_label[f][2]
283 |     elif f=="N":
284 |        Doping=p.unique(File_DATA[:,1])
285 |        print("Doping Carrier Concentrations (/uc) : ",Doping)
286 |        Val=float(input("Give a Doping Value from above > "))
287 |        print(Val)
288 |        if Type=="N-Trace":
289 |           d=File_DATA[p.where(File_DATA[:,1]==Val)]
290 |           DATA=p.zeros((len(d),18))
291 |           DATA[:,0]=d[:,-1]
292 |           DATA[:,1:10]=d[:,0:9]
293 |           DATA[:,17]=DATA[:,4]*DATA[:,4]*DATA[:,5]
294 |        elif Type=="N-Condtens":
295 |             d=File_DATA[p.where(File_DATA[:,1]==Val)]
296 |             DATA=p.zeros((len(d),21))
297 |             DATA[:,:3]=d[:,[-1,0,1]]
298 |             DATA[:,4]=(d[:,11]+d[:,15]+d[:,19])/3.
299 |             DATA[:,5]=(d[:,2]+d[:,6]+d[:,10])/3.
300 |             DATA[:,7]=(d[:,20]+d[:,24]+d[:,28])/3.
301 |             DATA[:,8],DATA[:,9],DATA[:,10]=d[:,11],d[:,15],d[:,19]
302 |             DATA[:,11],DATA[:,12],DATA[:,13]=d[:,2],d[:,6],d[:,10]
303 |             DATA[:,14],DATA[:,15],DATA[:,16]=d[:,20],d[:,24],d[:,28]
304 |             DATA[:,17]=DATA[:,4]*DATA[:,4]*DATA[:,5]
305 |             DATA[:,18]=DATA[:,8]*DATA[:,8]*DATA[:,11]
306 |             DATA[:,19]=DATA[:,9]*DATA[:,9]*DATA[:,12]
307 |             DATA[:,20]=DATA[:,10]*DATA[:,10]*DATA[:,13]
308 |        cm3=float(input("Give the Cell Volume in cm^3 to convert N ; else give 1.0) > "))
309 |        if Val<0:
310 |           if cm3==1: Val="$n =$ "+str("%.3e"%abs(Val))+" $e/uc$"
311 |           elif cm3>0: Val="$n =$ "+str("%.3e"%float(abs(Val)/cm3))+" $e/cm^3$"
312 |        elif Val>0:
313 |           if cm3==1: Val="$h =$ "+str("%.3e"%abs(Val))+" $h/uc$"
314 |           elif cm3>0: Val="$h =$ "+str("%.3e"%float(abs(Val)/cm3))+" $h/cm^3$"
315 |     return DATA,Val
316 | 
317 | 
318 | 
319 | def DATA_Process(Analyse,File_DATA,Ef,Plot_Label):
320 |     Data2Save = p.array([])
321 |     InfosData2Save = []
322 |     RESTART=True
323 |     PLOT=True
324 |     print("="*80)
325 |     while RESTART:
326 |         p.rcParams["font.family"] = "serif"
327 |         p.figure(figsize=(10,6))
328 |         p.rcParams.update({"font.size": 14})
329 |         if Analyse=="Trace" or Analyse=="Condtens":
330 |            f=input("Parse at fixed Temperature or Energy ? (T/E) > ")
331 |            Log=input("Log Scale for Carrier Concentration ? (y/n) > ")
332 |         elif Analyse=="N-Trace" or Analyse=="N-Condtens":
333 |              f="N"
334 |              Log=None
335 |         if Analyse=="Trace" or Analyse=="N-Trace":
336 |            Xplot=input("Xplot (E, T, N, DOS, S, Sigma, PF, R_H, Kappa, C or Chi ) ? > ")
337 |            Yplot=input("Yplot (E, T, N, DOS, S, Sigma, PF, R_H, Kappa, C or Chi ) ? > ")
338 |         elif Analyse=="Condtens" or Analyse=="N-Condtens":
339 |            Xplot=input("Xplot (E, T, N, S, Sxx, Syy, Szz, Sigma, Sigmaxx, Sigmayy,Sigmazz, PF, PFxx, PFyy, PFzz, Kappa, Kappaxx, Kappayy or Kappazz) ? > ")
340 |         while PLOT:
341 |               DATA,Val=Get_DATA(File_DATA,Analyse,f)
342 |               if Analyse=="Condtens" or Analyse=="N-Condtens":
343 |                  Yplot=input("Yplot (E, T, N, S, Sxx, Syy, Szz, Sigma, Sigmaxx, Sigmayy,Sigmazz, PF, PFxx, PFyy, PFzz, Kappa, Kappaxx, Kappayy or Kappazz) ? > ")
344 |               if (Xplot in Plot_Label) and (Yplot in Plot_Label):
345 |                  Data2Save=PLOT_DATA(DATA,Xplot,Yplot,Plot_Label[Yplot][2]+str(Val),Ef,Log,Plot_Label,Data2Save)
346 |                  InfosData2Save.append(Plot_Label[Yplot][2]+str(Val))
347 |               else:
348 |                  print("\n    Error in Xplot or Yplot Label!!..\n")
349 |                  PLOT=False
350 |                  break
351 |               Todo=input("Plot Other Quantities ? (yes/no)? > ")
352 |               if Todo=="yes":
353 |                  PLOT=True
354 |                  continue
355 |               else:
356 |                  PLOT=False
357 |                  p.legend(loc="best")
358 |                  p.show()
359 |         ToSave = input("To Save Data to a file write 'save' >  ")
360 |         if ToSave == "save":
361 |           InfosData2Save.insert(0,"# "+Xplot)  
362 |           inpf = input("Give a file name > ").replace(" ","")
363 |           if inpf == "" : inpf = "SaveData.data"
364 |           Write2File(InfosData2Save,Data2Save,inpf)
365 |          
366 |         Todo2=input("To restart write 'restart' , else no >  ")
367 |         if Todo2=="restart":
368 |            p.close()
369 |            Data2Save = p.array([])
370 |            PLOT=True
371 |         else:
372 |            RESTART=False
373 |            print("\n    Exit!..\n")
374 |     print("="*80)
375 | 


--------------------------------------------------------------------------------
/src/__init__.py:
--------------------------------------------------------------------------------
 1 | """
 2 | BoltzTraP_Tools is an interface written using Python 2 language.
 3 | It allows to parse and plot BoltzTraP output DATA:
 4 |        - **.trace**
 5 |        - **.condtens**
 6 |        - **.trace_fixdoping**
 7 |        - **.condtens_fixdoping**
 8 | 
 9 | BoltzTraP_Tools can read all ***TRACE*** and ***CONDTENS*** output files.
10 | Therefore, it will be possible to plot the following quantities :
11 |        - Energy level
12 |        - Temperature
13 |        - Seebeck Coiffecients
14 |        - Electrical Conductivity
15 |        - Power Factor
16 |        - Thermal Conductivity
17 |        - Number of Carriers
18 |        - Hall Coefficient
19 |        - Electronic Specific Heat
20 |        - Pauli Magnetic
21 | 
22 | More infos :
23 |        User Guide :  https://github.com/K4ys4r/BoltzTraP_Tools/doc/UserGuide.pdf
24 |        Tutorials  :  https://github.com/K4ys4r/BoltzTraP_Tools/doc/Tutorials.pdf
25 | """
26 | 
27 | __author__ = 'Hilal BALOUT'
28 | __credits__ = "Hilal BALOUT"
29 | __maintainer__ = "Hilal BALOUT"
30 | __author_email__ = 'hilal_balout@hotmail.com'
31 | __url__ = 'https://github.com/K4ys4r/BoltzTraP_Tools'
32 | __version__ = '1.0_beta'
33 | __copyright__ = "Copyright 2018, Hilal BALOUT, BoltzTraP_Tools Project"
34 | __license__ = "MIT"
35 | 
36 | from .BoltzTraP_Tools import *
37 | 


--------------------------------------------------------------------------------
/tests/CoSb3/CoSb3.condtens_fixdoping:
--------------------------------------------------------------------------------
 1 | #    T [K]            N         cond(x,x')                                                                                                                                  seebeck(x,x')                                                                                                                                   kappa0(x,x')   Ef
 2 |    50.0000      0.03691982  0.78841807E+19  0.63734627E+03  0.34482487E+03  0.63734627E+03  0.78841807E+19  0.36735430E+03  0.34482487E+03  0.36735430E+03  0.78841807E+19 -0.41258230E-05 -0.24160933E-21 -0.72453520E-21 -0.24160933E-21 -0.41258230E-05  0.65266275E-20 -0.72453520E-21  0.65266275E-20 -0.41258230E-05  0.10178100E+14  0.76309336E-03  0.41268117E-03  0.76309336E-03  0.10178100E+14  0.11482526E-03  0.41268117E-03  0.11482526E-03  0.10178100E+14   0.54391
 3 |   100.0000      0.03691982  0.81159612E+19  0.64015327E+03  0.35487908E+03  0.64015327E+03  0.81159612E+19  0.20912955E+03  0.35487908E+03  0.20912955E+03  0.81159612E+19  0.74657604E-05  0.22180665E-20  0.53015202E-21  0.22180665E-20  0.74657604E-05  0.45535661E-20  0.53015202E-21  0.45535661E-20  0.74657604E-05  0.20299844E+14  0.16411510E-02  0.10395234E-02  0.16411510E-02  0.20299844E+14  0.21072556E-04  0.10395234E-02  0.21072556E-04  0.20299844E+14   0.54392
 4 |   150.0000      0.03691982  0.81480975E+19  0.63617072E+03  0.37184477E+03  0.63617072E+03  0.81480975E+19  0.12679310E+03  0.37184477E+03  0.12679310E+03  0.81480975E+19  0.16591213E-04  0.38079686E-20  0.19912619E-20  0.38079686E-20  0.16591213E-04  0.42641790E-20  0.19912619E-20  0.42641790E-20  0.16591213E-04  0.31555789E+14  0.24647391E-02  0.15518421E-02  0.24647391E-02  0.31555789E+14  0.10039687E-03  0.15518421E-02  0.10039687E-03  0.31555789E+14   0.54402
 5 |   200.0000      0.03691982  0.81420402E+19  0.61073324E+03  0.36520502E+03  0.61073324E+03  0.81420402E+19  0.73416760E+02  0.36520502E+03  0.73416760E+02  0.81420402E+19  0.27384159E-04  0.46312482E-20  0.30753493E-20  0.46312482E-20  0.27384159E-04  0.50691885E-20  0.30753493E-20  0.50691885E-20  0.27384159E-04  0.46189678E+14  0.33880370E-02  0.20507000E-02  0.33880370E-02  0.46189678E+14  0.42871086E-03  0.20507000E-02  0.42871086E-03  0.46189678E+14   0.54425
 6 |   250.0000      0.03691982  0.81335780E+19  0.57201158E+03  0.33977868E+03  0.57201158E+03  0.81335780E+19  0.30872168E+02  0.33977868E+03  0.30872168E+02  0.81335780E+19  0.40015820E-04  0.52399386E-20  0.41535197E-20  0.52399386E-20  0.40015820E-04  0.62140008E-20  0.41535197E-20  0.62140008E-20  0.40015820E-04  0.64380626E+14  0.45779468E-02  0.27764462E-02  0.45779468E-02  0.64380626E+14  0.10573375E-02  0.27764462E-02  0.10573375E-02  0.64380626E+14   0.54460
 7 |   300.0000      0.03691982  0.81094257E+19  0.52750642E+03  0.30380074E+03  0.52750642E+03  0.81094257E+19 -0.63277659E+01  0.30380074E+03 -0.63277659E+01  0.81094257E+19  0.53269198E-04  0.58164187E-20  0.52365254E-20  0.58164187E-20  0.53269198E-04  0.73863231E-20  0.52365254E-20  0.73863231E-20  0.53269198E-04  0.85312195E+14  0.60949998E-02  0.38060804E-02  0.60949998E-02  0.85312195E+14  0.20206612E-02  0.38060804E-02  0.20206612E-02  0.85312195E+14   0.54508
 8 |   350.0000      0.03691982  0.80518084E+19  0.48184360E+03  0.26329076E+03  0.48184360E+03  0.80518084E+19 -0.38982330E+02  0.26329076E+03 -0.38982330E+02  0.80518084E+19  0.66334397E-04  0.63557897E-20  0.62169400E-20  0.63557897E-20  0.66334397E-04  0.84582251E-20  0.62169400E-20  0.84582251E-20  0.66334397E-04  0.10793688E+15  0.79042454E-02  0.51093343E-02  0.79042454E-02  0.10793688E+15  0.32968857E-02  0.51093343E-02  0.32968857E-02  0.10793688E+15   0.54565
 9 |   400.0000      0.03691982  0.79495235E+19  0.43794537E+03  0.22276718E+03  0.43794537E+03  0.79495235E+19 -0.66578815E+02  0.22276718E+03 -0.66578815E+02  0.79495235E+19  0.78899754E-04  0.68135164E-20  0.70168103E-20  0.68135164E-20  0.78899754E-04  0.93734512E-20  0.70168103E-20  0.93734512E-20  0.78899754E-04  0.13135079E+15  0.99238167E-02  0.66056621E-02  0.99238167E-02  0.13135079E+15  0.48206445E-02  0.66056621E-02  0.48206445E-02  0.13135079E+15   0.54632
10 |   450.0000      0.03691982  0.77994410E+19  0.39778932E+03  0.18554664E+03  0.39778932E+03  0.77994410E+19 -0.88388813E+02  0.18554664E+03 -0.88388813E+02  0.77994410E+19  0.90954606E-04  0.71586325E-20  0.76094674E-20  0.71586325E-20  0.90954606E-04  0.10110638E-19  0.76094674E-20  0.10110638E-19  0.90954606E-04  0.15490830E+15  0.12058884E-01  0.82013787E-02  0.12058884E-01  0.15490830E+15  0.65115918E-02  0.82013787E-02  0.65115918E-02  0.15490830E+15   0.54707
11 |   500.0000      0.03691982  0.76045493E+19  0.36256679E+03  0.15368287E+03  0.36256679E+03  0.76045493E+19 -0.10386479E+03  0.15368287E+03 -0.10386479E+03  0.76045493E+19  0.10261688E-03  0.73819965E-20  0.80049812E-20  0.73819965E-20  0.10261688E-03  0.10668321E-19  0.80049812E-20  0.10668321E-19  0.10261688E-03  0.17820276E+15  0.14222154E-01  0.98130835E-02  0.14222154E-01  0.17820276E+15  0.82896143E-02  0.98130835E-02  0.82896143E-02  0.17820276E+15   0.54789
12 |   550.0000      0.03691982  0.73712624E+19  0.33273338E+03  0.12803717E+03  0.33273338E+03  0.73712624E+19 -0.11283615E+03  0.12803717E+03 -0.11283615E+03  0.73712624E+19  0.11403364E-03  0.74909175E-20  0.82321718E-20  0.74909175E-20  0.11403364E-03  0.11057268E-19  0.82321718E-20  0.11057268E-19  0.11403364E-03  0.20100623E+15  0.16343826E-01  0.11378273E-01  0.16343826E-01  0.20100623E+15  0.10080755E-01  0.11378273E-01  0.10080755E-01  0.20100623E+15   0.54878
13 |   600.0000      0.03691982  0.71073008E+19  0.30813388E+03  0.10855005E+03  0.30813388E+03  0.71073008E+19 -0.11558967E+03  0.10855005E+03 -0.11558967E+03  0.71073008E+19  0.12533638E-03  0.75022659E-20  0.83255712E-20  0.75022659E-20  0.12533638E-03  0.11296159E-19  0.83255712E-20  0.11296159E-19  0.12533638E-03  0.22321607E+15  0.18374970E-01  0.12856962E-01  0.18374970E-01  0.22321607E+15  0.11821573E-01  0.12856962E-01  0.11821573E-01  0.22321607E+15   0.54973
14 |   650.0000      0.03691982  0.68204479E+19  0.28818388E+03  0.94582009E+02  0.28818388E+03  0.68204479E+19 -0.11283886E+03  0.94582009E+02 -0.11283886E+03  0.68204479E+19  0.13662377E-03  0.74371168E-20  0.83180403E-20  0.74371168E-20  0.13662377E-03  0.11408307E-19  0.83180403E-20  0.11408307E-19  0.13662377E-03  0.24482449E+15  0.20288149E-01  0.14229284E-01  0.20288149E-01  0.24482449E+15  0.13463710E-01  0.14229284E-01  0.13463710E-01  0.24482449E+15   0.55074
15 |   700.0000      0.03691982  0.65180219E+19  0.27206522E+03  0.85211318E+02  0.27206522E+03  0.65180219E+19 -0.10560242E+03  0.85211318E+02 -0.10560242E+03  0.65180219E+19  0.14795298E-03  0.73166962E-20  0.82372502E-20  0.73166962E-20  0.14795298E-03  0.11418329E-19  0.82372502E-20  0.11418329E-19  0.14795298E-03  0.26591338E+15  0.22077198E-01  0.15492651E-01  0.22077198E-01  0.26591338E+15  0.14977204E-01  0.15492651E-01  0.14977204E-01  0.26591338E+15   0.55179
16 |   750.0000      0.03691982  0.62068170E+19  0.25890960E+03  0.79452048E+02  0.25890960E+03  0.62068170E+19 -0.95037461E+02  0.79452048E+02 -0.95037461E+02  0.62068170E+19  0.15932898E-03  0.71590748E-20  0.81040261E-20  0.71590748E-20  0.15932898E-03  0.11348804E-19  0.81040261E-20  0.11348804E-19  0.15932898E-03  0.28667238E+15  0.23756663E-01  0.16659919E-01  0.23756663E-01  0.28667238E+15  0.16351400E-01  0.16659919E-01  0.16351400E-01  0.28667238E+15   0.55288
17 |   800.0000      0.03691982  0.58933201E+19  0.24795020E+03  0.76399034E+02  0.24795020E+03  0.58933201E+19 -0.82278219E+02  0.76399034E+02 -0.82278219E+02  0.58933201E+19  0.17068554E-03  0.69765288E-20  0.79312728E-20  0.69765288E-20  0.17068554E-03  0.11217352E-19  0.79312728E-20  0.11217352E-19  0.17068554E-03  0.30743673E+15  0.25361221E-01  0.17758679E-01  0.25361221E-01  0.30743673E+15  0.17593885E-01  0.17758679E-01  0.17593885E-01  0.30743673E+15   0.55401
18 | 
19 |    50.0000     -0.03691982  0.89882832E+19  0.65962047E+03  0.26755645E+03  0.65962047E+03  0.89882832E+19  0.83679000E+02  0.26755645E+03  0.83679000E+02  0.89882832E+19 -0.27647236E-04 -0.19913614E-20 -0.24373969E-20 -0.19913614E-20 -0.27647236E-04 -0.10793097E-20 -0.24373969E-20 -0.10793097E-20 -0.27647236E-04  0.12296602E+14  0.11391282E-02  0.75376709E-03  0.11391282E-02  0.12296602E+14  0.10712982E-03  0.75376709E-03  0.10712982E-03  0.12296602E+14   0.60388
20 |   100.0000     -0.03691982  0.79937242E+19  0.60687017E+03  0.31040114E+03  0.60687017E+03  0.79937242E+19  0.81739913E+02  0.31040114E+03  0.81739913E+02  0.79937242E+19 -0.62173055E-04  0.18393157E-21 -0.18599130E-20  0.18393157E-21 -0.62173055E-04 -0.21899701E-20 -0.18599130E-20 -0.21899701E-20 -0.62173055E-04  0.26471547E+14  0.16724041E-02  0.16336975E-02  0.16724041E-02  0.26471547E+14  0.11692951E-02  0.16336975E-02  0.11692951E-02  0.26471547E+14   0.60325
21 |   150.0000     -0.03691982  0.72341957E+19  0.51705939E+03  0.32701418E+03  0.51705939E+03  0.72341957E+19  0.14156204E+03  0.32701418E+03  0.14156204E+03  0.72341957E+19 -0.85927597E-04  0.75359280E-21 -0.14544522E-20  0.75359280E-21 -0.85927597E-04 -0.16347740E-20 -0.14544522E-20 -0.16347740E-20 -0.85927597E-04  0.41006977E+14  0.24715753E-02  0.27881171E-02  0.24715753E-02  0.41006977E+14  0.17832343E-02  0.27881171E-02  0.17832343E-02  0.41006977E+14   0.60253
22 |   200.0000     -0.03691982  0.65488487E+19  0.45401337E+03  0.32972660E+03  0.45401337E+03  0.65488487E+19  0.16832395E+03  0.32972660E+03  0.16832395E+03  0.65488487E+19 -0.11216907E-03  0.82535675E-21 -0.17570846E-20  0.82535675E-21 -0.11216907E-03 -0.68509936E-21 -0.17570846E-20 -0.68509936E-21 -0.11216907E-03  0.55979533E+14  0.35507250E-02  0.41081410E-02  0.35507250E-02  0.55979533E+14  0.18435426E-02  0.41081410E-02  0.18435426E-02  0.55979533E+14   0.60176
23 |   250.0000     -0.03691982  0.59014654E+19  0.40589056E+03  0.32022600E+03  0.40589056E+03  0.59014654E+19  0.16478590E+03  0.32022600E+03  0.16478590E+03  0.59014654E+19 -0.13987464E-03  0.66847110E-21 -0.20671376E-20  0.66847110E-21 -0.13987464E-03 -0.14937131E-22 -0.20671376E-20 -0.14937131E-22 -0.13987464E-03  0.72368144E+14  0.47767802E-02  0.54136718E-02  0.47767802E-02  0.72368144E+14  0.17852577E-02  0.54136718E-02  0.17852577E-02  0.72368144E+14   0.60095
24 |   300.0000     -0.03691982  0.53180525E+19  0.36514264E+03  0.30397001E+03  0.36514264E+03  0.53180525E+19  0.14736928E+03  0.30397001E+03  0.14736928E+03  0.53180525E+19 -0.16786418E-03  0.40532675E-21 -0.21553444E-20  0.40532675E-21 -0.16786418E-03  0.37421608E-21 -0.21553444E-20  0.37421608E-21 -0.16786418E-03  0.90495146E+14  0.61781678E-02  0.66649269E-02  0.61781678E-02  0.90495146E+14  0.18230301E-02  0.66649269E-02  0.18230301E-02  0.90495146E+14   0.60010
25 |   350.0000     -0.03691982  0.48103700E+19  0.33048586E+03  0.28511323E+03  0.33048586E+03  0.48103700E+19  0.12725620E+03  0.28511323E+03  0.12725620E+03  0.48103700E+19 -0.19520122E-03  0.10665780E-21 -0.20360107E-20  0.10665780E-21 -0.19520122E-03  0.59026824E-21 -0.20360107E-20  0.59026824E-21 -0.19520122E-03  0.11033284E+15  0.77770466E-02  0.78897582E-02  0.77770466E-02  0.11033284E+15  0.19810928E-02  0.78897582E-02  0.19810928E-02  0.11033284E+15   0.59922
26 |   400.0000     -0.03691982  0.43805981E+19  0.30186894E+03  0.26621860E+03  0.30186894E+03  0.43805981E+19  0.10924897E+03  0.26621860E+03  0.10924897E+03  0.43805981E+19 -0.22109920E-03 -0.19198877E-21 -0.17838110E-20 -0.19198877E-21 -0.22109920E-03  0.70499712E-21 -0.17838110E-20  0.70499712E-21 -0.22109920E-03  0.13162761E+15  0.95554721E-02  0.91192286E-02  0.95554721E-02  0.13162761E+15  0.22298092E-02  0.91192286E-02  0.22298092E-02  0.13162761E+15   0.59830
27 |   450.0000     -0.03691982  0.40240893E+19  0.27891913E+03  0.24870121E+03  0.27891913E+03  0.40240893E+19  0.94602238E+02  0.24870121E+03  0.94602238E+02  0.40240893E+19 -0.24502735E-03 -0.46589524E-21 -0.14664561E-20 -0.46589524E-21 -0.24502735E-03  0.75267582E-21 -0.14664561E-20  0.75267582E-21 -0.24502735E-03  0.15407805E+15  0.11471520E-01  0.10365944E-01  0.11471520E-01  0.15407805E+15  0.25458705E-02  0.10365944E-01  0.25458705E-02  0.15407805E+15   0.59735
28 |   500.0000     -0.03691982  0.37321337E+19  0.26086558E+03  0.23315120E+03  0.26086558E+03  0.37321337E+19  0.83146670E+02  0.23315120E+03  0.83146670E+02  0.37321337E+19 -0.26671764E-03 -0.69727677E-21 -0.11333694E-20 -0.69727677E-21 -0.26671764E-03  0.74641616E-21 -0.11333694E-20  0.74641616E-21 -0.26671764E-03  0.17745395E+15  0.13478959E-01  0.11628270E-01  0.13478959E-01  0.17745395E+15  0.29214435E-02  0.11628270E-01  0.29214435E-02  0.17745395E+15   0.59636
29 |   550.0000     -0.03691982  0.34946544E+19  0.24677842E+03  0.21964572E+03  0.24677842E+03  0.34946544E+19  0.74318021E+02  0.21964572E+03  0.74318021E+02  0.34946544E+19 -0.28609759E-03 -0.87736056E-21 -0.81856465E-21 -0.87736056E-21 -0.28609759E-03  0.68971384E-21 -0.81856465E-21  0.68971384E-21 -0.28609759E-03  0.20163497E+15  0.15538649E-01  0.12898798E-01  0.15538649E-01  0.20163497E+15  0.33575398E-02  0.12898798E-01  0.33575398E-02  0.20163497E+15   0.59533
30 |   600.0000     -0.03691982  0.33020594E+19  0.23577023E+03  0.20800739E+03  0.23577023E+03  0.33020594E+19  0.67541673E+02  0.20800739E+03  0.67541673E+02  0.33020594E+19 -0.30319583E-03 -0.10075516E-20 -0.54612514E-21 -0.10075516E-20 -0.30319583E-03  0.58158236E-21 -0.54612514E-21  0.58158236E-21 -0.30319583E-03  0.22660590E+15  0.17622526E-01  0.14169780E-01  0.17622526E-01  0.22660590E+15  0.38571580E-02  0.14169780E-01  0.38571580E-02  0.22660590E+15   0.59428
31 |   650.0000     -0.03691982  0.31462167E+19  0.22709622E+03  0.19796900E+03  0.22709622E+03  0.31462167E+19  0.62334685E+02  0.19796900E+03  0.62334685E+02  0.31462167E+19 -0.31805047E-03 -0.10990229E-20 -0.33572945E-21 -0.10990229E-20 -0.31805047E-03  0.41785878E-21 -0.33572945E-21  0.41785878E-21 -0.31805047E-03  0.25244114E+15  0.19714191E-01  0.15436113E-01  0.19714191E-01  0.25244114E+15  0.44221246E-02  0.15436113E-01  0.44221246E-02  0.25244114E+15   0.59320
32 |   700.0000     -0.03691982  0.30208318E+19  0.22018276E+03  0.18926024E+03  0.22018276E+03  0.30208318E+19  0.58310636E+02  0.18926024E+03  0.58310636E+02  0.30208318E+19 -0.33063535E-03 -0.11710821E-20 -0.20673955E-21 -0.11710821E-20 -0.33063535E-03  0.19148017E-21 -0.20673955E-21  0.19148017E-21 -0.33063535E-03  0.27929656E+15  0.21808964E-01  0.16697509E-01  0.21808964E-01  0.27929656E+15  0.50534391E-02  0.16697509E-01  0.50534391E-02  0.27929656E+15   0.59209
33 |   750.0000     -0.03691982  0.29215080E+19  0.21462281E+03  0.18164913E+03  0.21462281E+03  0.29215080E+19  0.55162618E+02  0.18164913E+03  0.55162618E+02  0.29215080E+19 -0.34080858E-03 -0.12484989E-20 -0.17980755E-21 -0.12484989E-20 -0.34080858E-03 -0.10639451E-21 -0.17980755E-21 -0.10639451E-21 -0.34080858E-03  0.30741504E+15  0.23914682E-01  0.17960747E-01  0.23914682E-01  0.30741504E+15  0.57540265E-02  0.17960747E-01  0.57540265E-02  0.30741504E+15   0.59096
34 |   800.0000     -0.03691982  0.28456878E+19  0.21016326E+03  0.17496278E+03  0.21016326E+03  0.28456878E+19  0.52649702E+02  0.17496278E+03  0.52649702E+02  0.28456878E+19 -0.34828375E-03 -0.13577387E-20 -0.27554002E-21 -0.13577387E-20 -0.34828375E-03 -0.48344026E-21 -0.27554002E-21 -0.48344026E-21 -0.34828375E-03  0.33714559E+15  0.26053422E-01  0.19242174E-01  0.26053422E-01  0.33714559E+15  0.65327728E-02  0.19242174E-01  0.65327728E-02  0.33714559E+15   0.58981
35 | 
36 | 


--------------------------------------------------------------------------------
/tests/CoSb3/CoSb3.intrans:
--------------------------------------------------------------------------------
 1 | WIEN                      # Format of DOS									     
 2 | 0 0 0 0.0                 # iskip (not presently used) idebug setgap shiftgap					     
 3 | 0.55475 0.0005 0.4 240.   # Fermilevel (Ry), energygrid, energy span around Fermilevel, number of electrons		     
 4 | CALC                    # CALC (calculate expansion coeff), NOCALC read from file				     
 5 | 5                         # lpfac, number of latt-points per k-point 						     	  
 6 | BOLTZ                     # run mode (only BOLTZ is supported)							     
 7 | .15                       # (efcut) energy range of chemical potential						     
 8 | 800. 50.                  # Tmax, temperature grid								     
 9 | -1.                       # energyrange of bands given individual DOS output sig_xxx and dos_xxx (xxx is band number)
10 | HISTO
11 | 0 0 0 0 0                 # For scattering model undocumented
12 | 2                         # number of 
13 | 1E20 -1E20                #  fixed doping levels in cm-3
14 | 
15 | 
16 | 


--------------------------------------------------------------------------------
/tests/CoSb3/CoSb3.trace_fixdoping:
--------------------------------------------------------------------------------
 1 | #    T [K]            N         DOS(Ef)           S             s/t               R_H        kappa0         c                 chi         Ef
 2 |    50.0000      0.03691982  0.65241322E+01 -0.41258230E-05  0.78841807E+19  0.63875438E-07  0.10178100E+14  0.29860079E-01  0.97399703E-10  0.54390567E+00
 3 |   100.0000      0.03691982  0.67648781E+01  0.74657604E-05  0.81159612E+19  0.61705143E-07  0.20299844E+14  0.66502893E-01  0.10099383E-09  0.54392389E+00
 4 |   150.0000      0.03691982  0.71023931E+01  0.16591213E-04  0.81480975E+19  0.61465229E-07  0.31555789E+14  0.13982075E+00  0.10603264E-09  0.54402464E+00
 5 |   200.0000      0.03691982  0.76882677E+01  0.27384159E-04  0.81420402E+19  0.61684165E-07  0.46189678E+14  0.26462816E+00  0.11477925E-09  0.54424919E+00
 6 |   250.0000      0.03691982  0.83717929E+01  0.40015820E-04  0.81335780E+19  0.62016084E-07  0.64380626E+14  0.43984185E+00  0.12498369E-09  0.54460418E+00
 7 |   300.0000      0.03691982  0.90272211E+01  0.53269198E-04  0.81094257E+19  0.62518115E-07  0.85312195E+14  0.66853986E+00  0.13476868E-09  0.54507564E+00
 8 |   350.0000      0.03691982  0.96064755E+01  0.66334397E-04  0.80518084E+19  0.63319132E-07  0.10793688E+15  0.95008056E+00  0.14341645E-09  0.54565032E+00
 9 |   400.0000      0.03691982  0.10094191E+02  0.78899754E-04  0.79495235E+19  0.64524519E-07  0.13135079E+15  0.12759256E+01  0.15069762E-09  0.54631773E+00
10 |   450.0000      0.03691982  0.10485420E+02  0.90954606E-04  0.77994410E+19  0.66193870E-07  0.15490830E+15  0.16332407E+01  0.15653833E-09  0.54706837E+00
11 |   500.0000      0.03691982  0.10780362E+02  0.10261688E-03  0.76045493E+19  0.68348803E-07  0.17820276E+15  0.20092880E+01  0.16094157E-09  0.54789323E+00
12 |   550.0000      0.03691982  0.10983259E+02  0.11403364E-03  0.73712624E+19  0.70987670E-07  0.20100623E+15  0.23937256E+01  0.16397065E-09  0.54878403E+00
13 |   600.0000      0.03691982  0.11101441E+02  0.12533638E-03  0.71073008E+19  0.74096489E-07  0.22321607E+15  0.27791881E+01  0.16573501E-09  0.54973360E+00
14 |   650.0000      0.03691982  0.11144286E+02  0.13662377E-03  0.68204479E+19  0.77653699E-07  0.24482449E+15  0.31611414E+01  0.16637464E-09  0.55073586E+00
15 |   700.0000      0.03691982  0.11122480E+02  0.14795298E-03  0.65180219E+19  0.81629171E-07  0.26591338E+15  0.35376589E+01  0.16604909E-09  0.55178572E+00
16 |   750.0000      0.03691982  0.11047800E+02  0.15932898E-03  0.62068170E+19  0.85977737E-07  0.28667238E+15  0.39093732E+01  0.16493419E-09  0.55287870E+00
17 |   800.0000      0.03691982  0.10933432E+02  0.17068554E-03  0.58933201E+19  0.90626329E-07  0.30743673E+15  0.42796299E+01  0.16322677E-09  0.55401049E+00
18 | 
19 |    50.0000     -0.03691982  0.57537120E+02 -0.27647236E-04  0.89882832E+19 -0.59756353E-07  0.12296602E+14  0.44551602E+00  0.85897989E-09  0.60388071E+00
20 |   100.0000     -0.03691982  0.45867548E+02 -0.62173055E-04  0.79937242E+19 -0.65700090E-07  0.26471547E+14  0.92183027E+00  0.68476319E-09  0.60325279E+00
21 |   150.0000     -0.03691982  0.39804833E+02 -0.85927597E-04  0.72341957E+19 -0.73238149E-07  0.41006977E+14  0.13338660E+01  0.59425205E-09  0.60253019E+00
22 |   200.0000     -0.03691982  0.35799371E+02 -0.11216907E-03  0.65488487E+19 -0.80381649E-07  0.55979533E+14  0.16974095E+01  0.53445393E-09  0.60175899E+00
23 |   250.0000     -0.03691982  0.32630361E+02 -0.13987464E-03  0.59014654E+19 -0.87473204E-07  0.72368144E+14  0.20190590E+01  0.48714333E-09  0.60094928E+00
24 |   300.0000     -0.03691982  0.29876392E+02 -0.16786418E-03  0.53180525E+19 -0.94145416E-07  0.90495146E+14  0.23076830E+01  0.44602892E-09  0.60010314E+00
25 |   350.0000     -0.03691982  0.27389853E+02 -0.19520122E-03  0.48103700E+19 -0.99765249E-07  0.11033284E+15  0.25718015E+01  0.40890703E-09  0.59922041E+00
26 |   400.0000     -0.03691982  0.25131556E+02 -0.22109920E-03  0.43805981E+19 -0.10388823E-06  0.13162761E+15  0.28172683E+01  0.37519259E-09  0.59830100E+00
27 |   450.0000     -0.03691982  0.23095487E+02 -0.24502735E-03  0.40240893E+19 -0.10635873E-06  0.15407805E+15  0.30475610E+01  0.34479583E-09  0.59734559E+00
28 |   500.0000     -0.03691982  0.21277495E+02 -0.26671764E-03  0.37321337E+19 -0.10726574E-06  0.17745395E+15  0.32648611E+01  0.31765476E-09  0.59635571E+00
29 |   550.0000     -0.03691982  0.19666554E+02 -0.28609759E-03  0.34946544E+19 -0.10683805E-06  0.20163497E+15  0.34709061E+01  0.29360480E-09  0.59533333E+00
30 |   600.0000     -0.03691982  0.18245504E+02 -0.30319583E-03  0.33020594E+19 -0.10533068E-06  0.22660590E+15  0.36674485E+01  0.27238973E-09  0.59428069E+00
31 |   650.0000     -0.03691982  0.16994403E+02 -0.31805047E-03  0.31462167E+19 -0.10293883E-06  0.25244114E+15  0.38565045E+01  0.25371187E-09  0.59320007E+00
32 |   700.0000     -0.03691982  0.15893658E+02 -0.33063535E-03  0.30208318E+19 -0.99749604E-07  0.27929656E+15  0.40406167E+01  0.23727870E-09  0.59209378E+00
33 |   750.0000     -0.03691982  0.14926216E+02 -0.34080858E-03  0.29215080E+19 -0.95727258E-07  0.30741504E+15  0.42232648E+01  0.22283562E-09  0.59096428E+00
34 |   800.0000     -0.03691982  0.14078977E+02 -0.34828375E-03  0.28456878E+19 -0.90725902E-07  0.33714559E+15  0.44094456E+01  0.21018706E-09  0.58981440E+00
35 | 
36 | 


--------------------------------------------------------------------------------
/tests/LiZnSb/LiZnSb.intrans:
--------------------------------------------------------------------------------
 1 | WIEN          # use generic interface
 2 | 0 0 0 0.0         # iskip (not presently used) idebug setgap shiftgap 
 3 | 0.37654 0.0005 1.0   60.0     # Fermilevel (Ry), energygrid, energy span around Fermilevel, number of electrons
 4 | CALC                    # CALC (calculate expansion coeff), NOCALC read from file
 5 | 5                         # lpfac, number of latt-points per k-point
 6 | BOLTZ                     # run mode (only BOLTZ is supported)
 7 | .15                       # (efcut) energy range of chemical potential
 8 | 800. 50.                  # Tmax, temperature grid
 9 | -1.                       # energyrange of bands given individual DOS output sig_xxx and dos_xxx (xxx is band number)
10 | HISTO
11 | 
12 | 


--------------------------------------------------------------------------------